chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
list | atomization_energy
float64 | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
9.581831932067871,
0,
0
],
[
0,
12.456381797790527,
0
],
[
0,
0,
9.581831932067871
]
] |
[
[
6.006172180175781,
0.6840779781341553,
4.834023952484131
],
[
2.6132729053497314,
8.861987113952637,
2.319916009902954
],
[
9.041943550109863,
11.96236801147461,
5.40901517868042
],
[
1.6260249614715576,
3.6014010906219482,
6.505389213562012
],
[
6.104376792907715,
11.367074966430664,
7.169826984405518
],
[
4.99540376663208,
2.130911111831665,
2.478394031524658
],
[
1.2922730445861816,
5.926591873168945,
8.771535873413086
],
[
8.685745239257812,
3.3721749782562256,
5.238254070281982
],
[
3.3539369106292725,
2.622138023376465,
9.066390037536621
],
[
5.843597888946533,
2.8945679664611816,
7.001571178436279
],
[
7.913785934448242,
9.100866317749023,
6.084837913513184
],
[
5.8928070068359375,
10.264433860778809,
3.329348087310791
],
[
5.497075080871582,
8.32572078704834,
0.8747879862785339
],
[
6.059360027313232,
12.279417037963867,
0.5126280188560486
],
[
9.02565860748291,
7.782238006591797,
3.3199551105499268
],
[
1.3313289880752563,
8.140181541442871,
6.228959083557129
],
[
2.193514108657837,
11.576520919799805,
2.9741809368133545
],
[
3.6442649364471436,
10.757469177246094,
9.187557220458984
],
[
0.520721971988678,
5.154669761657715,
2.3973450660705566
],
[
2.6714890003204346,
3.502190113067627,
3.6614530086517334
],
[
5.3931779861450195,
4.881317138671875,
4.87055778503418
],
[
8.407731056213379,
7.664621829986572,
0.5480110049247742
],
[
4.131041049957275,
5.476513862609863,
0.0887560024857521
],
[
8.133487701416016,
3.2231760025024414,
8.409690856933594
],
[
1.288161039352417,
0.005648000165820122,
8.43424129486084
],
[
0.6136760115623474,
2.266205072402954,
1.1706470251083374
],
[
2.7616939544677734,
12.373193740844727,
5.884554862976074
],
[
4.047467231750488,
6.693391799926758,
6.5977301597595215
],
[
7.132001876831055,
4.961541175842285,
0.9704639911651611
],
[
8.458539962768555,
11.600911140441895,
2.640216112136841
],
[
1.5926779508590698,
8.845046997070312,
9.328888893127441
],
[
7.036905765533447,
6.334484100341797,
7.000189781188965
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12414602446729208751214312861533591860200888982135026710855804007457131624511664231630346053246069605589595650837711004882151931190663452586530193286682990
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.056275609880685806,
0.09787310659885406,
0.17566651105880737
],
[
0.11869268119335175,
-0.5608463287353516,
1.3131591081619263
],
[
0.1884603500366211,
0.4688339829444885,
0.4098290205001831
],
[
0.36485379934310913,
-0.07727812230587006,
-0.23681822419166565
],
[
-0.06309258192777634,
-0.4742439091205597,
0.3906034231185913
],
[
0.10858029127120972,
0.18157140910625458,
-0.9294499754905701
],
[
-0.28573641180992126,
0.21900303661823273,
-0.18979518115520477
],
[
0.0998445600271225,
0.006999189965426922,
-0.0797845795750618
],
[
-0.34560903906822205,
-0.36333364248275757,
0.306079626083374
],
[
-1.5802839994430542,
-0.5734614133834839,
-0.7991700172424316
],
[
-0.06813188642263412,
-0.0715881735086441,
-0.20416726171970367
],
[
0.13877879083156586,
-0.18969184160232544,
-0.3074318766593933
],
[
-0.05171503871679306,
0.5403681993484497,
0.28142428398132324
],
[
-0.0705757737159729,
0.07211217284202576,
0.5676679611206055
],
[
0.5865849256515503,
0.25440388917922974,
0.6707926392555237
],
[
-0.3396318554878235,
-0.046024881303310394,
0.10933233052492142
],
[
-0.15890131890773773,
0.4604114294052124,
-0.02887563966214657
],
[
0.9944227337837219,
0.7851995825767517,
-0.1209254264831543
],
[
-0.2788379490375519,
-0.29998335242271423,
-0.15058645606040955
],
[
-0.2848668098449707,
-0.04645149037241936,
0.1345599740743637
],
[
0.04377318173646927,
-0.06594088673591614,
-0.32773569226264954
],
[
-0.5010780692100525,
-0.05550885945558548,
-0.7914591431617737
],
[
0.09419228136539459,
0.1976092904806137,
-0.3956288695335388
],
[
1.4002388715744019,
0.12620380520820618,
0.8609743118286133
],
[
0.1666906774044037,
0.12244583666324615,
0.2137506604194641
],
[
0.521125078201294,
-0.17132258415222168,
-0.08141788840293884
],
[
-0.11328479647636414,
-0.06845902651548386,
-0.18637919425964355
],
[
0.1927860975265503,
-0.11916732043027878,
0.9353551864624023
],
[
-0.004775669891387224,
-0.05054568126797676,
0.20408564805984497
],
[
0.2641052007675171,
-0.20067360997200012,
-0.4878121018409729
],
[
-1.3568096160888672,
-0.3198103904724121,
-1.241706132888794
],
[
0.1641177535057068,
0.22107389569282532,
-0.014357260428369045
]
] | null |
[
[
-8.05932331085205,
0.48868000507354736,
2.8036530017852783
],
[
0.4886780083179474,
-8.768284797668457,
1.293887972831726
],
[
2.8036539554595947,
1.293887972831726,
-11.564849853515625
]
] | true | null | null | -120.15126 | null | 0.664208 | 1.866828 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:23:10 |
8179939488108967540031291860267689868036664174028493488992786244495886963838202446614308208598159787441157272621086519046794227918272829548851931953192532
|
PO_8179939488108967540031291
|
{"materials-project-id": "mp-10630", "temperature": 930, "hash": "3072275598411872336810647805393279604353117325645403798034065956620762312800858671525156252938439413501986464715767014346282152446902643042754645244534765", "id": "MD_3072275598411872336810647"}
|
MD_3072275598411872336810647
| null |
[
"Sb_iter2_11_mp-10630_elastic_B222_dist03_2_930_8"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
2847759331622958217585883686980996313603194442306381493817625767788649264675632815394736194732512102973207325958993222717000170042755391396122365197207827
|
CO_2847759331622958217585883
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
9.581831932067871,
0,
0
],
[
0,
9.581831932067871,
-2.8745501041412354
],
[
0,
0,
9.581831932067871
]
] |
[
[
0.07398899644613266,
0.5709350109100342,
-0.07003399729728699
],
[
0.39560601115226746,
0.6746060252189636,
4.621030807495117
],
[
9.459480285644531,
4.937929153442383,
-0.002997000003233552
],
[
0.026024000719189644,
4.75147819519043,
5.046502113342285
],
[
4.76780891418457,
0.71076899766922,
-0.18070299923419952
],
[
4.922274112701416,
0.668811023235321,
4.618430137634277
],
[
4.8618950843811035,
4.6291890144348145,
0.06729099899530411
],
[
4.671658992767334,
4.542508125305176,
4.868197917938232
],
[
9.394499778747559,
2.38680100440979,
2.4329230785369873
],
[
9.482184410095215,
2.1864540576934814,
6.962584972381592
],
[
9.54190444946289,
6.502011775970459,
2.618993043899536
],
[
0.29033800959587097,
6.49678897857666,
7.242856025695801
],
[
4.736680030822754,
2.5299370288848877,
2.2105300426483154
],
[
4.8202409744262695,
2.5499379634857178,
7.156136989593506
],
[
4.913537979125977,
6.4816670417785645,
2.507460117340088
],
[
4.567231178283691,
6.644481182098389,
7.587027072906494
],
[
2.442650079727173,
0.6066700220108032,
1.8310240507125854
],
[
2.461962938308716,
0.6758040189743042,
7.232608795166016
],
[
2.2256040573120117,
4.484057903289795,
2.412705898284912
],
[
2.6106529235839844,
4.483880996704102,
7.313745021820068
],
[
6.9643659591674805,
0.5358260273933411,
2.3214969635009766
],
[
7.000523090362549,
0.6042519807815552,
7.133615016937256
],
[
7.16149377822876,
4.503320217132568,
2.5867760181427
],
[
6.992860794067383,
5.020298004150391,
7.080403804779053
],
[
2.064871072769165,
2.7798240184783936,
-0.035029999911785126
],
[
2.4528861045837402,
2.5559840202331543,
4.546791076660156
],
[
2.570607900619507,
6.613308906555176,
0.23771800100803375
],
[
2.504115104675293,
6.399683952331543,
4.945207118988037
],
[
7.335182189941406,
2.6278700828552246,
-0.05253399908542633
],
[
7.205895900726318,
2.6048989295959473,
4.764069080352783
],
[
7.114875793457031,
6.582693099975586,
0.1958950012922287
],
[
7.2754130363464355,
6.63930606842041,
4.781261920928955
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10429052529218602651964955241783331494413097075926629251801170247078618786276844362595138677995600966035734984200300827159788847473776264856713809796005717
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.36007606983184814,
-0.8245568871498108,
0.06150073930621147
],
[
-0.3590312600135803,
-1.710147500038147,
0.030181579291820526
],
[
-0.028248019516468048,
-0.42338958382606506,
0.08666639775037766
],
[
0.0646815299987793,
-0.6424925327301025,
-0.20189228653907776
],
[
-0.06573153287172318,
-1.166063666343689,
0.38744819164276123
],
[
-0.09271114319562912,
-0.8301316499710083,
0.15007071197032928
],
[
0.1531323343515396,
-0.307853639125824,
0.10934232175350189
],
[
0.7114091515541077,
0.0971381664276123,
-0.30944037437438965
],
[
-0.08901853859424591,
0.048431988805532455,
-0.29586368799209595
],
[
-0.12883363664150238,
0.5448373556137085,
0.242176815867424
],
[
0.1398019641637802,
0.5898809432983398,
-0.23906289041042328
],
[
-0.03039838932454586,
1.1313369274139404,
0.07213958352804184
],
[
0.08576182276010513,
0.032172370702028275,
0.3067057728767395
],
[
0.2687530517578125,
0.010802900418639183,
-0.025158429518342018
],
[
-0.238944873213768,
0.8415857553482056,
-0.047921840101480484
],
[
0.02562212012708187,
1.3175339698791504,
-0.5176957249641418
],
[
0.19573064148426056,
-1.2848459482192993,
0.594310462474823
],
[
0.30689650774002075,
-0.7626661658287048,
0.11558447778224945
],
[
0.04463040828704834,
0.5682508945465088,
-0.057129718363285065
],
[
-0.6789827942848206,
0.6544061303138733,
-0.5827864408493042
],
[
0.10654634237289429,
-0.819873571395874,
-0.14606496691703796
],
[
0.16355234384536743,
-1.113826036453247,
0.263828307390213
],
[
0.2451857477426529,
0.5404502153396606,
-0.40487879514694214
],
[
0.06705190986394882,
-0.34029102325439453,
0.2605386972427368
],
[
-0.08220382779836655,
-0.3840702474117279,
0.1815289407968521
],
[
0.22440244257450104,
-0.18425479531288147,
0.6338095664978027
],
[
-0.24289682507514954,
0.8979640603065491,
0.15823262929916382
],
[
-0.038378290832042694,
1.4322236776351929,
-0.5185668468475342
],
[
0.28582918643951416,
-0.034600548446178436,
-0.31003886461257935
],
[
-0.10846225917339325,
-0.3730131685733795,
0.48593878746032715
],
[
-0.2659977972507477,
1.2250916957855225,
0.03141485154628754
],
[
-0.278950959444046,
1.2698800563812256,
-0.5151415467262268
]
] | null |
[
[
55.44702911376953,
-2.0771729946136475,
-2.2641959190368652
],
[
-2.0771729946136475,
41.97296142578125,
-9.900248527526855
],
[
-2.2641959190368652,
-9.900248527526855,
64.56380462646484
]
] | true | null | null | -117.322937 | null | 0.842354 | 1.74769 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:23:50 |
10015190854574099127345894898478954000566313480455085775148464539621220767929037804496006502108305730195339112476076008772634366233681278491295794686387185
|
PO_1001519085457409912734589
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T930_11_mp-10630_elastic_B222_dist03_9_9"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
2876174955951376977007804452991256619793705783523680225685245432907586033753980580561370720122357787329709129042688287098097689032931218641048733922966385
|
CO_2876174955951376977007804
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
0,
5.682772159576416,
0
],
[
7.912483215332031,
0,
0
],
[
-2.405595064163208,
-0.0708250030875206,
-8.018651008605957
]
] |
[
[
1.0325429439544678,
0.006111000198870897,
-1.1350840330123901
],
[
1.0950629711151123,
-0.008476000279188156,
-5.469199180603027
],
[
5.4014668464660645,
5.654751777648926,
-1.2383079528808594
],
[
5.432715892791748,
-0.005723999813199043,
-5.466784954071045
],
[
1.0190860033035278,
3.1480560302734375,
-1.1523220539093018
],
[
1.0960060358047485,
3.105600118637085,
-5.4698991775512695
],
[
5.396358966827393,
3.1548900604248047,
-1.2795230150222778
],
[
5.431567192077637,
3.1035749912261963,
-5.466658115386963
],
[
3.2608609199523926,
3.0622880458831787,
-3.344783067703247
],
[
3.2981460094451904,
3.0100369453430176,
-7.532034873962402
],
[
-0.31280800700187683,
3.0618770122528076,
-3.341881036758423
],
[
-0.23499299585819244,
3.0191121101379395,
-7.659995079040527
],
[
3.2627010345458984,
0.4898639917373657,
-3.345262050628662
],
[
3.292902946472168,
0.513264000415802,
-7.572816848754883
],
[
-0.3103159964084625,
0.4913310110569,
-3.3429150581359863
],
[
-0.25094300508499146,
0.48090898990631104,
-7.67616605758667
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12542697838534608408018591726644753338529134742504547296256326936427952508277436590456318004886129756181177343444716102363919593203738576817780277383537384
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-16.965560913085938,
-5.614377498626709,
-22.324382781982422
],
[
3.2824978828430176,
2.1728146076202393,
0.11890581250190735
],
[
-7.945079803466797,
-11.060349464416504,
-43.47105026245117
],
[
-0.47729888558387756,
2.6999478340148926,
0.4951968193054199
],
[
-19.809064865112305,
-1.010071873664856,
-25.717111587524414
],
[
3.8997039794921875,
-2.3336498737335205,
0.42463603615760803
],
[
-9.037033081054688,
-0.41491129994392395,
-49.79252624511719
],
[
-0.312874972820282,
-2.2740883827209473,
0.6395648121833801
],
[
0.32512983679771423,
2.2913918495178223,
-0.6378710865974426
],
[
9.041972160339355,
0.481675922870636,
49.784202575683594
],
[
-3.9132955074310303,
2.30798077583313,
-0.42403489351272583
],
[
19.803112030029297,
1.057889461517334,
25.717498779296875
],
[
0.48205074667930603,
-2.7176458835601807,
-0.49235525727272034
],
[
7.949522495269775,
10.992401123046875,
43.46917724609375
],
[
-3.295154094696045,
-2.1442952156066895,
-0.1315750777721405
],
[
16.971426010131836,
5.565357685089111,
22.341772079467773
]
] | null |
[
[
97.437255859375,
9.955162048339844,
95.00469970703125
],
[
9.955162048339844,
117.14977264404297,
28.97386360168457
],
[
95.00469970703125,
28.97386360168457,
307.5942077636719
]
] | true | null | null | -4.645118 | null | 21.364057 | 50.607665 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:16:45 |
4193003204877105240871898609248636863077123931955511372266900531421832937928787948960298861976306261708058748925849694176851175110252860849768604314784081
|
PO_4193003204877105240871898
|
{"materials-project-id": "mp-1179605", "hash": "12265661922494233890476901655254622092759086175030227421670766003204419637840772962315132130972685476296488861239772121144343121818478291992601179885718836", "id": "MD_1226566192249423389047690"}
|
MD_1226566192249423389047690
| null |
[
"Sb_iter0_T232_1_mp-1179605_elastic_B222_dist03_10_14"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
2899499427177696782611112933266309541865185653203967191771881864811519695829616436013176347967394060337627537090056293278438048506768407362792351415550638
|
CO_2899499427177696782611112
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
7.570643901824951,
0,
0
],
[
0,
7.903984069824219,
0
],
[
0,
2.1754090785980225,
7.251361846923828
]
] |
[
[
6.869060039520264,
7.061945915222168,
1.7906490564346313
],
[
1.3218649625778198,
8.44714069366455,
4.158580780029297
],
[
7.49553108215332,
5.953248977661133,
7.063094139099121
],
[
1.8842240571975708,
6.510107040405273,
0.3035370111465454
],
[
3.9729859828948975,
8.075860023498535,
2.534363031387329
],
[
2.5863499641418457,
3.258150100708008,
2.919671058654785
],
[
2.8499040603637695,
6.15801477432251,
5.448733806610107
],
[
7.0314860343933105,
2.523906946182251,
2.7251439094543457
],
[
2.1952860355377197,
1.5390809774398804,
0.13549700379371643
],
[
0.6183120012283325,
5.137913227081299,
3.8196399211883545
],
[
6.988276958465576,
2.4192728996276855,
5.805253028869629
],
[
4.613941192626953,
5.308557033538818,
0.7055469751358032
],
[
5.706541061401367,
7.604903221130371,
4.949461936950684
],
[
5.035358905792236,
2.4138739109039307,
0.15622100234031677
],
[
3.8340790271759033,
1.838117003440857,
5.636868953704834
],
[
5.132598876953125,
4.6447367668151855,
4.057545185089111
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
432638449251487221846584305888462109033389514274408277025262374742203787988531404335400013255051745676194621845621051757796340488118658123588681039648744
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.04411926865577698,
0.26020899415016174,
-0.04728107154369354
],
[
0.3017129898071289,
-0.06103435903787613,
-0.12551000714302063
],
[
0.9040225148200989,
0.4200444221496582,
0.06510622054338455
],
[
-0.6065919399261475,
-0.7207367420196533,
0.5670637488365173
],
[
-0.3320540189743042,
0.18105927109718323,
-0.4012097716331482
],
[
0.5270786285400391,
-0.27818751335144043,
-0.29666373133659363
],
[
0.14180490374565125,
-0.22255055606365204,
0.14908698201179504
],
[
-0.4356815814971924,
-0.09078250080347061,
-0.6626136302947998
],
[
-0.8218069076538086,
0.5449732542037964,
0.04135730862617493
],
[
-0.1888657510280609,
0.227024644613266,
0.009031269699335098
],
[
0.1465766727924347,
0.08570054173469543,
0.4671054184436798
],
[
0.13551734387874603,
-0.02458111010491848,
0.5557854175567627
],
[
0.6065455675125122,
-0.22563748061656952,
0.0783606469631195
],
[
0.19022516906261444,
-0.7344246506690979,
0.14158162474632263
],
[
-0.08563067018985748,
0.827997624874115,
-0.4455191195011139
],
[
-0.5269262790679932,
-0.18900251388549805,
-0.09567846357822418
]
] | null |
[
[
19.00359535217285,
0.2433999925851822,
-1.1800459623336792
],
[
0.2433999925851822,
15.990415573120117,
0.9775879979133606
],
[
-1.1800450086593628,
0.9775869846343994,
10.398106575012207
]
] | true | null | null | -60.766895 | null | 0.644072 | 1.099535 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:35:40 |
7550235178879066641591485131268292506723865435347632762575545582780798571729281187566947638923725424807876855519818360240646929849783234277874382159546882
|
PO_7550235178879066641591485
|
{"materials-project-id": "mp-7761", "temperature": 930, "hash": "8723377259784243212242054042116065963014409356276178874651275375318864690057185819165897028798181765122619049244485213327435160176187077289461982773018347", "id": "MD_8723377259784243212242054"}
|
MD_8723377259784243212242054
| null |
[
"Sb_iter2_6_mp-7761_elastic_B222_dist03_8_930_2"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
2908294642676835604534075661630417860469665571241702385028682954605420435884999538866002363803268264602720026373098700126393682604364853641957572673566672
|
CO_2908294642676835604534075
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
6.205383777618408,
0,
0
],
[
0,
6.205383777618408,
0
],
[
0,
0,
8.066999435424805
]
] |
[
[
5.500068187713623,
0.21674999594688416,
0.35176199674606323
],
[
0.8524150252342224,
6.079302787780762,
2.810188055038452
],
[
5.201632022857666,
3.2920870780944824,
0.2383520007133484
],
[
0.8863890171051025,
3.086793899536133,
2.8307909965515137
],
[
2.3789520263671875,
0.007922000251710415,
0.31957900524139404
],
[
3.839462995529175,
6.11348819732666,
2.824773073196411
],
[
2.193026065826416,
3.0781118869781494,
0.24458900094032288
],
[
3.9695839881896973,
2.947072982788086,
2.7907299995422363
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10136062006864024003393890110046086586802197876935923610775283213893323933871073273533919880748782663381144905601368964137221427469775782897938671372697150
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.21242009103298187,
-0.08658283948898315,
-0.7707427144050598
],
[
-0.3246384561061859,
0.17042896151542664,
0.9716389179229736
],
[
0.1807706654071808,
-0.04605451971292496,
-0.6405860185623169
],
[
0.12061420828104019,
-0.07929839193820953,
0.47810038924217224
],
[
-0.0806870311498642,
-0.11613819003105164,
-0.9872916340827942
],
[
0.5222511887550354,
-0.07107201963663101,
0.7621896862983704
],
[
-0.3782159686088562,
0.012086329981684685,
-0.5748695135116577
],
[
0.17233020067214966,
0.21660131216049194,
0.761507511138916
]
] | null |
[
[
9.38465404510498,
-0.11831100285053253,
1.2470940351486206
],
[
-0.11831100285053253,
4.895592212677002,
0.5812690258026123
],
[
1.2470940351486206,
0.5812690258026123,
7.107497215270996
]
] | true | null | null | -30.638908 | null | 0.803977 | 1.038517 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:10:25 |
2501888901714317339002572072801317039697134089616394934466197014579203917674417367842623415466661295962087550216293916957916600450185573438633055227716728
|
PO_2501888901714317339002572
|
{"materials-project-id": "mp-133", "temperature": 232, "hash": "9890234894463978372076872985965940430664548332898370771677914748458157419005037571221696658115707970098169119329892436141011636208320548251984290042426968", "id": "MD_9890234894463978372076872"}
|
MD_9890234894463978372076872
| null |
[
"Sb_iter1_2_mp-133_elastic_B222_dist03_4_232_3"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
2918109083211544896753756829087668362182191319429355823254333905811627328210796518401034428663729067604946424729937482039618072939329876150341936056588683
|
CO_2918109083211544896753756
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb17
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 17 |
[
[
7.588399887084961,
0,
0
],
[
0,
7.588399887084961,
0
],
[
0,
0,
7.588399887084961
]
] |
[
[
0.6359320282936096,
4.2067742347717285,
0.7637569904327393
],
[
2.9696218967437744,
1.945248007774353,
6.7397661209106445
],
[
7.332215785980225,
1.6192810535430908,
2.640202045440674
],
[
6.98866605758667,
1.649711012840271,
6.090244770050049
],
[
3.557555913925171,
5.7056121826171875,
2.286505937576294
],
[
5.374149799346924,
3.5527749061584473,
1.0353540182113647
],
[
5.461507797241211,
7.506725788116455,
0.435263991355896
],
[
1.4999690055847168,
7.57348108291626,
4.125881195068359
],
[
0.6851999759674072,
3.7449660301208496,
4.719028949737549
],
[
2.7085659503936768,
2.9067440032958984,
2.7842979431152344
],
[
4.609619140625,
0.9120270013809204,
3.0297749042510986
],
[
4.664172172546387,
3.620781898498535,
4.669157981872559
],
[
3.000317096710205,
4.856651782989502,
6.683839797973633
],
[
4.149147033691406,
7.181911945343018,
5.466447830200195
],
[
6.656991958618164,
5.82119083404541,
5.985243797302246
],
[
6.886161804199219,
5.713472843170166,
2.848663091659546
],
[
1.115813970565796,
7.366643905639648,
0.40377599000930786
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10951376593493115073357883120223241594039318258613359717753505438511466449246954669477117525160081872873687151993232637267429750834954260482903609250395856
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.01675008051097393,
-0.3000699281692505,
-0.1356312334537506
],
[
-0.15104761719703674,
-0.48484790325164795,
0.40473422408103943
],
[
0.3137628138065338,
0.6457399725914001,
-0.604607105255127
],
[
-0.10691259801387787,
-0.27778172492980957,
0.22703520953655243
],
[
-0.32224276661872864,
0.4851512312889099,
-0.1649916023015976
],
[
-0.44490838050842285,
-0.1951005905866623,
-0.6596596240997314
],
[
-0.1557978093624115,
0.14181675016880035,
0.8384312391281128
],
[
-0.1636376827955246,
-0.7871171832084656,
0.3469764292240143
],
[
0.6508079171180725,
0.601981520652771,
-0.14715051651000977
],
[
-1.2798185348510742,
0.11008592694997787,
-0.9910628795623779
],
[
0.293667197227478,
-0.42157357931137085,
-0.06475851684808731
],
[
1.2593257427215576,
0.017223510891199112,
0.7000458240509033
],
[
-0.36709064245224,
0.3971318304538727,
0.2452613115310669
],
[
-0.41439783573150635,
-0.004059160128235817,
-0.3112456798553467
],
[
0.6276933550834656,
-0.4156692624092102,
0.04272783175110817
],
[
-0.0368972085416317,
0.20377422869205475,
0.12683086097240448
],
[
0.2806282937526703,
0.2832435965538025,
0.14700733125209808
]
] | null |
[
[
29.796018600463867,
-1.0963000059127808,
-2.70450496673584
],
[
-1.0963000059127808,
29.817684173583984,
-0.14245200157165527
],
[
-2.70450496673584,
-0.14245200157165527,
28.052122116088867
]
] | true | null | null | -63.044979 | null | 0.733563 | 1.622424 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:21:29 |
6508498910913468499911431773992915047515748626981097992897951063759609694963604930595037485977752900326005807625985026747105104563096266348770234635491315
|
PO_6508498910913468499911431
|
{"materials-project-id": "mp-7761", "temperature": 930, "hash": "8723377259784243212242054042116065963014409356276178874651275375318864690057185819165897028798181765122619049244485213327435160176187077289461982773018347", "id": "MD_8723377259784243212242054"}
|
MD_8723377259784243212242054
| null |
[
"Sb_iter1_6_mp-7761_interstitials_BCC2_db110_930_0"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
2919760154753245474230541258901488484376783651194499831026306529344895270192388667427102948911959555019002438028427979300724885259186100424816706132872204
|
CO_2919760154753245474230541
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
5.646899223327637,
0,
0
],
[
0,
5.646899223327637,
0
],
[
0,
0,
5.646899223327637
]
] |
[
[
0.018642999231815338,
0.024413999170064926,
0.010770999826490879
],
[
0.03140300139784813,
0.0073460000567138195,
3.083699941635132
],
[
0.004718000069260597,
3.0970919132232666,
0.025743000209331512
],
[
0.01522000040858984,
3.089371919631958,
3.0899178981781006
],
[
3.0883100032806396,
0.008163000456988811,
0.01384699996560812
],
[
3.095150947570801,
0.02575800009071827,
3.077929973602295
],
[
3.0880329608917236,
3.0860979557037354,
0.01911100000143051
],
[
3.0692899227142334,
3.0725250244140625,
3.089747905731201
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5157103123120899307658449998749361862744654461601945181397889238624047205390956185492827229013024086491089801897202473706401831936887085251363705813038299
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.130063533782959,
3.2225539684295654,
3.15610933303833
],
[
3.01774525642395,
3.245633602142334,
-3.1622908115386963
],
[
3.316032886505127,
-3.1874170303344727,
3.059856414794922
],
[
2.878499984741211,
-3.2826409339904785,
-3.0405898094177246
],
[
-3.1454198360443115,
3.2121219635009766,
3.023869514465332
],
[
-2.9879300594329834,
2.8130714893341064,
-3.03499174118042
],
[
-3.3008995056152344,
-3.225983142852783,
3.110262632369995
],
[
-2.90808367729187,
-2.797351598739624,
-3.1122257709503174
]
] | null |
[
[
48.4506721496582,
0.1459749937057495,
0.015158000402152538
],
[
0.1459749937057495,
48.73050308227539,
-0.020800000056624413
],
[
0.015158000402152538,
-0.020800000056624413,
48.45207214355469
]
] | true | null | null | -24.274471 | null | 5.370391 | 5.565666 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:44:07 |
3259509329959477728214410471903187788214644545293232110193957454278681407720077580940016650417106646328875883950923161545006848880426870247410301700033586
|
PO_3259509329959477728214410
|
{"materials-project-id": "mp-133", "hash": "1531921544206064124007380567577226770532996707798244072992707761808477953927453709011479087869652669633370820609163606794407949159849602282969049486806577", "id": "MD_1531921544206064124007380"}
|
MD_1531921544206064124007380
| null |
[
"Sb_iter0_T232_2_mp-133_elastic_B222_dist03_11_6",
"Sb_iter0_T232_2_mp-133_elastic_B222_dist03_5_1",
"Sb_iter0_T232_2_mp-133_elastic_B222_dist03_7_17",
"Sb_iter0_T232_2_mp-133_elastic_B222_dist03_9_7"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
2924075661605545503306585426936381786915376924306181666254866179003037106845804375375616605952775269506029320366459048614809667064006113571039264076714613
|
CO_2924075661605545503306585
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb17
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 17 |
[
[
8.246578216552734,
0,
0
],
[
0,
8.246578216552734,
0
],
[
0,
0,
8.246578216552734
]
] |
[
[
3.5907230377197266,
7.9501447677612305,
0.9488040208816528
],
[
7.775358200073242,
6.301772117614746,
6.436888217926025
],
[
0.135344997048378,
1.538511037826538,
4.02971887588501
],
[
1.1752899885177612,
1.1000410318374634,
0.7686290144920349
],
[
2.105726957321167,
8.079855918884277,
6.51694917678833
],
[
1.2268040180206299,
5.1632561683654785,
1.2714500427246094
],
[
5.462438106536865,
0.29268598556518555,
3.690593957901001
],
[
5.290118217468262,
7.831714153289795,
6.778482913970947
],
[
2.656157970428467,
2.6656980514526367,
5.5241780281066895
],
[
6.854733943939209,
6.991508960723877,
1.1413639783859253
],
[
4.971480846405029,
3.5259130001068115,
1.731024980545044
],
[
5.727940082550049,
3.001244068145752,
6.253839015960693
],
[
3.6385600566864014,
4.986404895782471,
7.226043224334717
],
[
3.984488010406494,
4.941866874694824,
4.07113790512085
],
[
7.9651689529418945,
3.4667019844055176,
7.793796062469482
],
[
2.102710008621216,
7.4840288162231445,
3.4947590827941895
],
[
6.90408992767334,
4.492376804351807,
3.889503002166748
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3587381700315330511968965378497657971070800058877685080670849457940671829571895956913483670215624531474309647207639941852330848242949205222656400181000700
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.5014065504074097,
-0.2065129578113556,
1.0296558141708374
],
[
0.25953611731529236,
-0.2178436666727066,
-0.08189749717712402
],
[
-0.11896557360887527,
0.048593729734420776,
-0.25006935000419617
],
[
-1.4619359970092773,
0.5127926468849182,
0.6040409803390503
],
[
-0.46446895599365234,
-0.3282243311405182,
-0.5519651770591736
],
[
-0.010152909904718399,
0.5500495433807373,
0.39135807752609253
],
[
0.058585330843925476,
0.16137677431106567,
-0.24091027677059174
],
[
0.4514346122741699,
-0.013393320143222809,
-0.8225116729736328
],
[
-0.3750074505805969,
0.04312688112258911,
0.04273488000035286
],
[
0.8229532241821289,
-0.049498409032821655,
0.3221644163131714
],
[
0.20340664684772491,
-0.16400285065174103,
-0.25195589661598206
],
[
-0.7979643940925598,
-0.6799578070640564,
-0.7137566804885864
],
[
0.031046969816088676,
0.12279579043388367,
0.5917171239852905
],
[
-0.4107194244861603,
0.499223530292511,
-0.35877957940101624
],
[
0.8221184015274048,
0.08829837292432785,
0.4514576196670532
],
[
0.05052446946501732,
-0.3195388913154602,
0.08760224282741547
],
[
0.4383060038089752,
-0.04722578078508377,
-0.24886168539524078
]
] | null |
[
[
0.9158949851989746,
-1.9703760147094727,
2.687135934829712
],
[
-1.9703760147094727,
-4.052168846130371,
0.866703987121582
],
[
2.687135934829712,
0.866703987121582,
2.4500699043273926
]
] | true | null | null | -64.214043 | null | 0.716613 | 1.662853 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:18:26 |
9001725636601106369765874460507603442475020409413949357206240156315112810661816281033982219517504744679396277463549089031171159915878231120255360281088557
|
PO_9001725636601106369765874
|
{"materials-project-id": "mp-7761", "temperature": 930, "hash": "8723377259784243212242054042116065963014409356276178874651275375318864690057185819165897028798181765122619049244485213327435160176187077289461982773018347", "id": "MD_8723377259784243212242054"}
|
MD_8723377259784243212242054
| null |
[
"Sb_iter2_6_mp-7761_interstitials_BCC2_db111_930_8"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
2934220244162438580597344262566582317951025247407563254229160113264689233379008125975912196003328348422287397764797574907839027553869656481582673249520457
|
CO_2934220244162438580597344
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb17
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 17 |
[
[
7.588399887084961,
0,
0
],
[
0,
7.588399887084961,
0
],
[
0,
0,
7.588399887084961
]
] |
[
[
2.0516068935394287,
1.677817940711975,
1.5917810201644897
],
[
3.3737189769744873,
7.319595813751221,
7.256377220153809
],
[
5.41077995300293,
1.9862409830093384,
2.1863930225372314
],
[
7.099319934844971,
3.734457015991211,
0.2528110146522522
],
[
2.4564108848571777,
4.669165134429932,
2.440854072570801
],
[
2.992940902709961,
3.9022819995880127,
7.168374061584473
],
[
5.183119773864746,
5.734577178955078,
1.4717930555343628
],
[
7.215664863586426,
0.24696099758148193,
3.755013942718506
],
[
2.5590438842773438,
2.094261884689331,
4.739366054534912
],
[
3.7451870441436768,
7.272191047668457,
3.5552868843078613
],
[
5.210628032684326,
1.886855959892273,
6.188347816467285
],
[
0.0013800000306218863,
3.5073130130767822,
3.7426669597625732
],
[
1.5370910167694092,
5.849312782287598,
5.339357852935791
],
[
4.889426231384277,
4.404201030731201,
4.3972649574279785
],
[
6.0265398025512695,
6.236814975738525,
6.187118053436279
],
[
0.530003011226654,
1.1011600494384766,
6.750800132751465
],
[
0.42433300614356995,
6.672397136688232,
1.2719899415969849
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12931968240284525544750353795049168123967637662828456010537786371142196032852199509109649329605737122881695015822844594700493539230136975965364506898758822
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.5735350847244263,
0.09647276252508163,
0.4196738302707672
],
[
0.06499650329351425,
0.022973859682679176,
0.0829809308052063
],
[
-0.14013977348804474,
-0.011017899960279465,
-0.5349276661872864
],
[
0.07149937748908997,
0.01772236078977585,
-0.050081681460142136
],
[
-0.5719122886657715,
0.2959953248500824,
0.023862449452280998
],
[
0.11442194133996964,
0.006403299979865551,
-0.3375972509384155
],
[
-0.010047679767012596,
-0.2932351231575012,
0.031466539949178696
],
[
-0.11261288076639175,
0.10418601334095001,
0.3895163834095001
],
[
-0.3963874280452728,
0.3082405924797058,
0.2656441926956177
],
[
-0.06659060716629028,
0.10969054698944092,
0.3421545922756195
],
[
-0.03907857835292816,
0.22280484437942505,
0.1970173865556717
],
[
0.21834023296833038,
0.15168726444244385,
0.19326014816761017
],
[
-0.17072248458862305,
-0.34140118956565857,
-0.0553341805934906
],
[
-0.32545003294944763,
-0.3812975287437439,
-0.2763906717300415
],
[
0.3980911672115326,
0.20345290005207062,
-0.12956435978412628
],
[
0.008034270256757736,
0.3196922838687897,
-0.7579234838485718
],
[
0.3841080963611603,
-0.8323253393173218,
0.19620172679424286
]
] | null |
[
[
25.275915145874023,
1.1944080591201782,
1.8545249700546265
],
[
1.1944080591201782,
24.51091957092285,
2.916456937789917
],
[
1.8545260429382324,
2.916456937789917,
26.21919822692871
]
] | true | null | null | -64.024529 | null | 0.466337 | 0.937443 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:25:02 |
10570470472795151840574738605215531815538763377406562790862257912182829218982523517513346259617006415436657345717222564673330052583457266419724224110713369
|
PO_1057047047279515184057473
|
{"materials-project-id": "mp-7761", "temperature": 232, "hash": "6774213934135675701540773796729302629317554541035381100152130003466711489090000370856816777870328604323851771860481613575171186235492398971819959733875247", "id": "MD_6774213934135675701540773"}
|
MD_6774213934135675701540773
| null |
[
"Sb_iter1_6_mp-7761_interstitials_BCC2_db111_232_5"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
2971014280624825013457362777325563739024769448828004364945894740054409661907811565707486195199590061058694665070618938535427449356590361807906888665737472
|
CO_2971014280624825013457362
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
6.889286041259766,
0,
0
],
[
0,
6.889286041259766,
0
],
[
0,
0,
6.889286041259766
]
] |
[
[
0.09307000041007996,
0.09773799777030945,
0.0857049971818924
],
[
0.04858899861574173,
0.03052699938416481,
3.770174980163574
],
[
0.02571900002658367,
3.7840731143951416,
0.042753998190164566
],
[
0.008724999614059925,
3.780776023864746,
3.7781848907470703
],
[
3.773071050643921,
0.033376000821590424,
0.036139000207185745
],
[
3.782120943069458,
0.021483000367879868,
3.7669689655303955
],
[
3.7761950492858887,
3.777208089828491,
0.01178400032222271
],
[
3.7686309814453125,
3.774243116378784,
3.7865259647369385
],
[
1.8859620094299316,
1.8937220573425293,
1.893913984298706
],
[
1.8968449831008911,
1.8821239471435547,
5.667445182800293
],
[
1.902359962463379,
5.661403179168701,
1.909417986869812
],
[
1.9163830280303955,
5.646026134490967,
5.638444900512695
],
[
5.672015190124512,
1.896988034248352,
1.8977839946746826
],
[
5.646263122558594,
1.9055969715118408,
5.638625144958496
],
[
5.64892578125,
5.634922981262207,
1.9049049615859985
],
[
5.578987121582031,
5.603658199310303,
5.595091819763184
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5013161478744148685756439295668292750347580262295711152595377953955975642372273053153842020678791605775967086364863946531167772143135237231173031307469890
| 1 |
VASP
|
DFT-PBE
| null |
[
[
4.5708441734313965,
4.281868934631348,
4.613898754119873
],
[
2.974771499633789,
3.0437443256378174,
-0.9019694328308105
],
[
3.139934539794922,
-1.03548264503479,
2.894859552383423
],
[
1.221928596496582,
-1.1310874223709106,
-1.0343073606491089
],
[
-0.9951589703559875,
3.222503900527954,
3.2839527130126953
],
[
-1.0974385738372803,
1.2309921979904175,
-1.1077579259872437
],
[
-1.1435831785202026,
-1.1824380159378052,
1.2522852420806885
],
[
-0.4308367967605591,
-0.4602378308773041,
-0.5060957074165344
],
[
0.5495147109031677,
0.5335181951522827,
0.5144094228744507
],
[
1.157028317451477,
1.365086555480957,
-1.2867642641067505
],
[
1.1379743814468384,
-1.260270357131958,
1.008267879486084
],
[
0.7444846034049988,
-3.1959047317504883,
-3.053295612335205
],
[
-1.307296872138977,
1.1382919549942017,
1.1735759973526
],
[
-3.092006206512451,
1.074060320854187,
-3.100905656814575
],
[
-3.100280284881592,
-2.9703447818756104,
0.9740515351295471
],
[
-4.329958915710449,
-4.654307842254639,
-4.724244117736816
]
] | null |
[
[
93.30973052978516,
2.7156660556793213,
2.963089942932129
],
[
2.7156660556793213,
93.402099609375,
2.9855868816375732
],
[
2.963089942932129,
2.9855868816375732,
93.06449890136719
]
] | true | null | null | -46.159691 | null | 3.535189 | 7.920203 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:26:26 |
2897473763202883881695573398385346133077508514224485972942498158021886882498212310459273523512001726117517283920127155985550981094026743040292369331649626
|
PO_2897473763202883881695573
|
{"materials-project-id": "mp-7761", "hash": "2164565307674838913500201364138125731935387646625322538171597948934117019257957345082945067077887664336723459623435706766839422424665877210760925335522098", "id": "MD_2164565307674838913500201"}
|
MD_2164565307674838913500201
| null |
[
"Sb_iter0_T232_6_mp-7761_elastic_B222_dist03_5_2"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
2974472358052173569979144427754429396183344894379617975312996148216751564711698093726006242962686997381330703450921345934632573637009942403700126630356112
|
CO_2974472358052173569979144
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
0,
6.2448039054870605,
0
],
[
7.912483215332031,
0,
0
],
[
0,
-0.0778300017118454,
-8.8117036819458
]
] |
[
[
1.1510889530181885,
0.0440250001847744,
-1.0890040397644043
],
[
1.1755839586257935,
-0.023628000169992447,
-5.487383842468262
],
[
5.394028186798096,
0.054673001170158386,
-1.051617980003357
],
[
5.41354513168335,
0.0026020000223070383,
-5.460752010345459
],
[
1.1601320505142212,
3.1393110752105713,
-1.088178038597107
],
[
1.1688929796218872,
3.132333993911743,
-5.494277000427246
],
[
5.425228118896484,
3.158370018005371,
-1.0629760026931763
],
[
5.391674041748047,
3.0934789180755615,
-5.461002826690674
],
[
3.256967067718506,
3.052500009536743,
-3.346121072769165
],
[
3.2606871128082275,
2.9688611030578613,
-7.745614051818848
],
[
7.537076950073242,
3.044092893600464,
-3.3190200328826904
],
[
7.561905860900879,
3.030972957611084,
-7.7345662117004395
],
[
3.2884440422058105,
6.1636528968811035,
-3.3566761016845703
],
[
3.2894630432128906,
6.133477210998535,
-7.749986171722412
],
[
7.558743953704834,
6.164961814880371,
-3.332643985748291
],
[
7.526826858520508,
6.176095008850098,
-7.713810920715332
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1232954599091429111150338724200005483680187341582993126828683126217372536969848304911002847870148633276144167522554757389747597008209895081977088374614964
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.4738717079162598,
0.00799361988902092,
-0.06989190727472305
],
[
2.5125246047973633,
0.1454295516014099,
-0.4449257552623749
],
[
-0.5971807837486267,
-0.06656847894191742,
-0.17629094421863556
],
[
-0.7268791794776917,
-0.06819412112236023,
-0.1407279074192047
],
[
2.5789194107055664,
0.14560334384441376,
-0.41382360458374023
],
[
2.4115965366363525,
0.026245830580592155,
-0.18413418531417847
],
[
-0.7699716687202454,
-0.017222359776496887,
-0.10467790812253952
],
[
-0.6165593862533569,
0.0023611399810761213,
-0.18033447861671448
],
[
0.8596549034118652,
0.02430756948888302,
0.1511654257774353
],
[
0.8587220907211304,
0.08200010657310486,
0.11401370167732239
],
[
-2.5459964275360107,
-0.10011950880289078,
0.17309050261974335
],
[
-2.7684900760650635,
-0.02347416989505291,
0.4499119520187378
],
[
0.7225257754325867,
0.05005815997719765,
0.21632686257362366
],
[
0.69902104139328,
-0.00007334000110859051,
0.10480839014053345
],
[
-2.698155641555786,
-0.10282552987337112,
0.3675572872161865
],
[
-2.393582344055176,
-0.10550477355718613,
0.137898787856102
]
] | null |
[
[
34.18938064575195,
0.20637600123882294,
-2.728355884552002
],
[
0.20637600123882294,
3.8230578899383545,
-0.05484100058674812
],
[
-2.728355884552002,
-0.05484100058674812,
40.6235237121582
]
] | true | null | null | -61.76247 | null | 1.659023 | 2.804908 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:42:22 |
5630372426973966230482477468110499561199862418715231265724893391203667511869154452152310792546478514725177361259290765254360024242256246200708345534165908
|
PO_5630372426973966230482477
|
{"materials-project-id": "mp-1179605", "hash": "12265661922494233890476901655254622092759086175030227421670766003204419637840772962315132130972685476296488861239772121144343121818478291992601179885718836", "id": "MD_1226566192249423389047690"}
|
MD_1226566192249423389047690
| null |
[
"Sb_iter0_T232_1_mp-1179605_elastic_B222_dist03_1_15"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
300582659733486208484323131206934519665692466629211104318790277957889600125798364901954498692658993053690238462785785065052990759543629130902713746036739
|
CO_3005826597334862084843231
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
6.205383777618408,
0,
0
],
[
0,
8.066999435424805,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
0.17565299570560455,
0.16906799376010895,
0.8528180122375488
],
[
6.003312110900879,
0.25859901309013367,
4.012172222137451
],
[
0.025550000369548798,
2.814237117767334,
5.290238857269287
],
[
0.015596999786794186,
2.9267399311065674,
2.3589389324188232
],
[
3.126966953277588,
0.2023240029811859,
0.8838199973106384
],
[
3.0397140979766846,
0.3040969967842102,
3.842405080795288
],
[
3.083169937133789,
2.8871870040893555,
5.324485778808594
],
[
3.146186113357544,
2.8485140800476074,
2.256661891937256
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2922151627312951528678744764263033174805754181953348403627356403493768886171934725468196653475255546343058815650504092281061979297789977670835755714601589
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.2085571140050888,
0.011205120012164116,
0.3823622465133667
],
[
0.302962988615036,
-0.49633803963661194,
-0.13667398691177368
],
[
-0.002798740053549409,
0.44108593463897705,
0.3727589249610901
],
[
-0.0352601483464241,
0.028450440615415573,
-0.6550991535186768
],
[
0.11914332211017609,
-0.2345113754272461,
-0.33177313208580017
],
[
-0.2337021827697754,
-0.37201762199401855,
0.6658346652984619
],
[
0.014790610410273075,
0.13419653475284576,
-0.05021321028470993
],
[
0.04357612878084183,
0.4878793954849243,
-0.2471848428249359
]
] | null |
[
[
4.091989040374756,
0.0495310015976429,
0.22211800515651703
],
[
0.0495310015976429,
2.0593419075012207,
-1.5553710460662842
],
[
0.22211700677871704,
-1.5553710460662842,
7.404457092285156
]
] | true | null | null | -30.755367 | null | 0.522627 | 0.797715 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:14:31 |
3854427732027664333799900670290649383052648309781469891325018114639136126035896320084345441221137800809773219467298832140999293501866554582795550407999916
|
PO_3854427732027664333799900
|
{"materials-project-id": "mp-133", "temperature": 232, "hash": "9890234894463978372076872985965940430664548332898370771677914748458157419005037571221696658115707970098169119329892436141011636208320548251984290042426968", "id": "MD_9890234894463978372076872"}
|
MD_9890234894463978372076872
| null |
[
"Sb_iter1_2_mp-133_elastic_B222_dist03_2_232_4"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
3041206462666333441755460499236804612726191689214486421838613319768992847548923595330012895245593009341423694332351601190513802117641089946288095991442157
|
CO_3041206462666333441755460
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb47
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 47 |
[
[
4.385953903198242,
-7.5966949462890625,
0
],
[
4.385953903198242,
7.5966949462890625,
0
],
[
0,
0,
23.146169662475586
]
] |
[
[
2.3437609672546387,
-1.272873044013977,
12.390959739685059
],
[
4.385089874267578,
2.5758259296417236,
0.8930379748344421
],
[
4.244655132293701,
2.68939208984375,
12.433712005615234
],
[
4.613407135009766,
-4.789920806884766,
0.8501189947128296
],
[
4.5561909675598145,
-4.955397129058838,
12.44143295288086
],
[
6.733174800872803,
-1.038221001625061,
0.9181879758834839
],
[
6.697105884552002,
-1.1992360353469849,
12.421568870544434
],
[
4.387990951538086,
7.531918048858643,
3.411345958709717
],
[
4.372814178466797,
7.534101963043213,
14.645215034484863
],
[
2.2506771087646484,
3.666261911392212,
3.1216840744018555
],
[
6.510733127593994,
-3.714200019836426,
14.727215766906738
],
[
2.2957100868225098,
-3.5217831134796143,
3.1514220237731934
],
[
2.2254860401153564,
-3.8520119190216064,
14.717911720275879
],
[
4.392350196838379,
-0.003926999866962433,
3.2435998916625977
],
[
4.577526092529297,
-0.10195700079202652,
14.607612609863281
],
[
2.186263084411621,
1.2126840353012085,
4.85218620300293
],
[
2.2978920936584473,
1.1743199825286865,
16.020843505859375
],
[
4.5393500328063965,
5.008657932281494,
4.732828140258789
],
[
4.446142196655273,
4.980250835418701,
16.307270050048828
],
[
4.686254978179932,
-2.516453981399536,
4.840888977050781
],
[
4.270040988922119,
-2.474483013153076,
16.32627296447754
],
[
6.621490955352783,
1.3950929641723633,
4.740801811218262
],
[
6.658310890197754,
1.3281099796295166,
16.433324813842773
],
[
2.2331039905548096,
-1.186352014541626,
7.017995834350586
],
[
2.160717010498047,
-1.065351963043213,
18.697372436523438
],
[
4.485576152801514,
2.6520180702209473,
7.005768775939941
],
[
4.561272144317627,
2.654505968093872,
18.67959976196289
],
[
4.477014064788818,
-4.985617160797119,
6.9372968673706055
],
[
4.4854559898376465,
-4.774470806121826,
18.590391159057617
],
[
6.642971038818359,
-1.0105810165405273,
7.049455165863037
],
[
6.771590232849121,
-1.1542960405349731,
18.651954650878906
],
[
0.12742799520492554,
0.15723800659179688,
8.573793411254883
],
[
4.453460216522217,
-7.3505449295043945,
20.24396514892578
],
[
2.3583929538726807,
3.882736921310425,
8.51784610748291
],
[
2.3505070209503174,
4.006062984466553,
21.000255584716797
],
[
2.2976911067962646,
-3.7084009647369385,
8.572994232177734
],
[
2.2718238830566406,
-3.51637601852417,
20.153005599975586
],
[
4.526047229766846,
0.2665190100669861,
8.545830726623535
],
[
4.520022869110107,
0.14476700127124786,
20.008020401000977
],
[
2.3212831020355225,
1.362995982170105,
10.770644187927246
],
[
2.315329074859619,
1.4603919982910156,
22.27960968017578
],
[
4.563355922698975,
5.128210067749023,
10.69389820098877
],
[
4.4940290451049805,
5.071508884429932,
22.496864318847656
],
[
4.549083232879639,
-2.442676067352295,
10.870759010314941
],
[
4.579710960388184,
-2.343050003051758,
22.424646377563477
],
[
6.523301124572754,
1.524029016494751,
11.071063995361328
],
[
6.804190158843994,
1.4813430309295654,
22.446088790893555
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1495518322354946478187315778698465670999968839097007108682968078463508766187098258317570116655543426477550232798258619963790486445379659493714400388650294
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.1683521270751953,
0.30361831188201904,
-0.09967025369405746
],
[
0.5629201531410217,
-0.07451201230287552,
-0.20295225083827972
],
[
0.4375530779361725,
0.25971606373786926,
0.10948058217763901
],
[
-0.21851396560668945,
-0.4398505389690399,
-0.25396835803985596
],
[
-0.17958295345306396,
-0.0712975487112999,
-0.19220341742038727
],
[
0.04856748878955841,
-0.05167192965745926,
-0.33524635434150696
],
[
0.20534083247184753,
0.17245112359523773,
-0.4076557755470276
],
[
0.0022201300598680973,
0.3569943606853485,
-0.6882707476615906
],
[
0.2647743225097656,
0.046301908791065216,
0.5001879930496216
],
[
0.2532813251018524,
0.2838617265224457,
0.451889306306839
],
[
0.13239671289920807,
-0.13553769886493683,
0.37331342697143555
],
[
0.6054144501686096,
-0.5420348644256592,
0.015292869880795479
],
[
0.006375500001013279,
0.239262193441391,
-0.010673490352928638
],
[
0.30290672183036804,
-0.01221254002302885,
0.10870677977800369
],
[
-0.2057810127735138,
0.3988618552684784,
0.2852672040462494
],
[
0.29591104388237,
0.252215176820755,
-0.18730412423610687
],
[
-0.18856510519981384,
0.22338713705539703,
0.11414948105812073
],
[
-0.5228703022003174,
-0.01013754028826952,
0.39485594630241394
],
[
-0.19186343252658844,
0.32347923517227173,
-0.2856675088405609
],
[
-0.5220745801925659,
0.15603959560394287,
-0.4494735896587372
],
[
0.23371993005275726,
-0.12394525110721588,
-0.18593478202819824
],
[
-0.2098790407180786,
0.11233696341514587,
-0.25088611245155334
],
[
0.15850718319416046,
-0.23794685304164886,
0.1980050802230835
],
[
0.20895925164222717,
0.07781071960926056,
0.1652045100927353
],
[
0.23533569276332855,
0.2636564373970032,
-0.6232556700706482
],
[
0.14048589766025543,
0.2280670553445816,
-0.2487073391675949
],
[
-0.3260287940502167,
0.4122374653816223,
-0.2551426291465759
],
[
0.14695298671722412,
0.1509840041399002,
0.3305794596672058
],
[
0.062001898884773254,
-0.3220243453979492,
0.3332941234111786
],
[
0.22043484449386597,
-0.4120640158653259,
-0.030014440417289734
],
[
-0.011646529659628868,
-0.1726408302783966,
0.1447698175907135
],
[
-0.08115167915821075,
-0.10856512933969498,
-0.02875169925391674
],
[
-0.44548359513282776,
0.20764459669589996,
-0.3899366855621338
],
[
-0.4711427092552185,
0.2896503806114197,
0.0018913300009444356
],
[
-0.13754405081272125,
0.12583011388778687,
-1.7354650497436523
],
[
0.0770430862903595,
-0.042208921164274216,
-0.034544311463832855
],
[
0.23902228474617004,
-0.7329598069190979,
0.06614469736814499
],
[
-0.28519880771636963,
-0.6800747513771057,
0.31918561458587646
],
[
0.1714116483926773,
-0.23140129446983337,
0.3582959473133087
],
[
-0.44380155205726624,
-0.3084960877895355,
0.22171320021152496
],
[
-0.07362118363380432,
-0.4396577775478363,
0.6958490610122681
],
[
-0.28333935141563416,
0.06978079676628113,
0.5263686776161194
],
[
0.411485880613327,
0.6323186159133911,
0.6918346881866455
],
[
-0.09941171109676361,
-0.15283723175525665,
-0.10021603852510452
],
[
-0.29207324981689453,
0.3711237609386444,
0.42311733961105347
],
[
0.31546226143836975,
-0.4990620017051697,
-0.2995113432407379
],
[
-0.38056641817092896,
-0.15647627413272858,
0.4660770893096924
]
] | null |
[
[
-5.243902206420898,
-0.5864199995994568,
-1.1243430376052856
],
[
-0.5864199995994568,
-6.106472969055176,
-0.7074199914932251
],
[
-1.1243430376052856,
-0.7074199914932251,
-5.416360855102539
]
] | true | null | null | -191.229706 | null | 0.528741 | 1.745449 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:28:19 |
11181375097857973819330037198907951723778163787251974323889500736582013688481182362832156819904257593563890176291498406217566572375516805658402839466044859
|
PO_1118137509785797381933003
|
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
|
MD_1175204308310345149590984
| null |
[
"Sb_iter0_T232_0_mp-104_vacancies_Vac_0_39"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3089506434446941338764653946729553390987288074896180204305135118471582565535839303463702215264419829801875414315306582409267078279898485842410268581270617
|
CO_3089506434446941338764653
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
6.2448039054870605,
0,
0
],
[
0,
8.695035934448242,
0
],
[
-0.0778300017118454,
0,
6.1681928634643555
]
] |
[
[
0.8838440179824829,
1.0873169898986816,
2.099569082260132
],
[
0.7892670035362244,
0.9538789987564087,
5.080760955810547
],
[
0.774071991443634,
5.570365905761719,
2.033921957015991
],
[
0.8020700216293335,
5.428363800048828,
5.21514892578125
],
[
3.937021017074585,
1.0589150190353394,
2.0259270668029785
],
[
3.962338924407959,
1.1468859910964966,
5.059248924255371
],
[
4.032649993896484,
5.5194268226623535,
2.1390979290008545
],
[
3.963776111602783,
5.3784990310668945,
5.233810901641846
],
[
2.228714942932129,
3.265104055404663,
3.837538003921509
],
[
2.596869945526123,
3.270716905593872,
0.7907599806785583
],
[
2.247030019760132,
7.51654577255249,
3.612600088119507
],
[
2.5248711109161377,
7.651556015014648,
0.5013610124588013
],
[
5.494369983673096,
3.267194986343384,
3.4849131107330322
],
[
5.709671974182129,
3.1775670051574707,
0.4058989882469177
],
[
5.397030830383301,
7.574507236480713,
3.6481258869171143
],
[
5.548777103424072,
7.693441867828369,
0.6521829962730408
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5073192362677447606701959255182642954373491747681586427839700195494539157648151505829479488648273870294718291248763477820647783286665169832449107285830913
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.06250608712434769,
-0.03053813986480236,
-0.23498310148715973
],
[
0.19126355648040771,
0.45110780000686646,
0.5863584876060486
],
[
0.5310930013656616,
-0.8998975157737732,
0.07250949740409851
],
[
-0.014348830096423626,
0.16713258624076843,
-0.03680995851755142
],
[
0.16984932124614716,
0.20812810957431793,
0.42767369747161865
],
[
-0.3404098451137543,
-0.024037139490246773,
0.19451966881752014
],
[
-0.665159285068512,
-0.6088982820510864,
-0.13672581315040588
],
[
-0.07214993983507156,
-0.10538589954376221,
0.02560988999903202
],
[
0.4456843137741089,
0.26469820737838745,
-0.18789991736412048
],
[
-0.4019875228404999,
0.23212237656116486,
-0.3622259795665741
],
[
0.5851097106933594,
0.13543878495693207,
0.049914151430130005
],
[
-0.20850060880184174,
-0.18635185062885284,
-0.11951828747987747
],
[
-0.38410717248916626,
0.14070911705493927,
-0.10490279644727707
],
[
0.02346779964864254,
0.059206921607255936,
0.13971921801567078
],
[
-0.12394023686647415,
0.1676989048719406,
0.5724897980690002
],
[
0.3266807496547699,
0.028891930356621742,
-0.8856952786445618
]
] | null |
[
[
63.28121566772461,
-0.22546100616455078,
0.32799699902534485
],
[
-0.22546100616455078,
62.55925750732422,
0.5832449793815613
],
[
0.32799699902534485,
0.5832449793815613,
66.04745483398438
]
] | true | null | null | -53.438423 | null | 0.521568 | 1.047441 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:03:09 |
11128824311268978680898161840872817804069693863722407123105619965562962551583538161755604386204698695514843553215001401494519997466558008771534453749360390
|
PO_1112882431126897868089816
|
{"materials-project-id": "mp-1179605", "temperature": 232, "hash": "5600237606314913062759184532041184930148928668298642204251091897050525900215824123586006219231748798570857753141392568500671646775355614525344529379511568", "id": "MD_5600237606314913062759184"}
|
MD_5600237606314913062759184
| null |
[
"Sb_iter2_1_mp-1179605_elastic_B222_dist03_5_232_3"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3118638030210195451582005482228713281655878871369373180960432469610480483542590356017699976331146924411907379080504377765640038539941782946325219676014325
|
CO_3118638030210195451582005
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb48
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 48 |
[
[
10.805835723876953,
0,
0
],
[
3.560408115386963,
8.01684856414795,
0
],
[
0,
0,
23.146167755126953
]
] |
[
[
1.8645750284194946,
1.927098035812378,
22.243560791015625
],
[
5.841536998748779,
1.649770975112915,
14.208761215209961
],
[
5.132784843444824,
7.003599166870117,
0.7089300155639648
],
[
10.320685386657715,
4.988171100616455,
11.310281753540039
],
[
11.047126770019531,
6.099491119384766,
0.9956880211830139
],
[
8.52320384979248,
7.519131183624268,
13.055132865905762
],
[
9.597020149230957,
0.9626870155334473,
22.772634506225586
],
[
12.591288566589355,
7.170589923858643,
8.371413230895996
],
[
5.780792236328125,
7.446722984313965,
3.4377849102020264
],
[
13.391621589660645,
7.4795918464660645,
14.114927291870117
],
[
10.867527961730957,
4.13753604888916,
4.235772132873535
],
[
10.300146102905273,
4.947422027587891,
18.406827926635742
],
[
5.085118770599365,
1.0419100522994995,
0.8255959749221802
],
[
4.947469234466553,
5.836274147033691,
13.823562622070312
],
[
5.222550868988037,
4.8245320320129395,
2.481640100479126
],
[
2.1729249954223633,
4.811047077178955,
14.326528549194336
],
[
10.386240005493164,
1.9988889694213867,
2.564526081085205
],
[
11.103450775146484,
2.640902042388916,
17.59587860107422
],
[
10.092408180236816,
6.6581292152404785,
4.674831867218018
],
[
6.522383213043213,
7.156664848327637,
17.367958068847656
],
[
2.9707820415496826,
2.726104974746704,
2.095815896987915
],
[
5.3059868812561035,
0.7192239761352539,
16.87522315979004
],
[
12.611661911010742,
6.363438129425049,
3.370429039001465
],
[
3.523345947265625,
6.567354202270508,
16.41963768005371
],
[
4.605659008026123,
2.2908389568328857,
5.546353816986084
],
[
11.110130310058594,
4.168753147125244,
21.42694091796875
],
[
9.865306854248047,
4.529023170471191,
6.716623783111572
],
[
8.746305465698242,
3.330656051635742,
16.746553421020508
],
[
9.01718521118164,
2.4249770641326904,
4.962422847747803
],
[
4.654677867889404,
3.156280994415283,
17.865671157836914
],
[
5.846857070922852,
2.8942909240722656,
8.2897310256958
],
[
9.44118881225586,
0.05878499895334244,
20.264793395996094
],
[
4.058164119720459,
7.3316731452941895,
9.808953285217285
],
[
5.4359331130981445,
1.3237899541854858,
19.582931518554688
],
[
8.370781898498535,
3.186328887939453,
11.650114059448242
],
[
7.647229194641113,
3.198457956314087,
22.06556510925293
],
[
8.034687995910645,
7.724618911743164,
10.403091430664062
],
[
1.9846910238265991,
0.1054380014538765,
19.95111656188965
],
[
3.2445290088653564,
3.252563953399658,
8.10219955444336
],
[
2.703718900680542,
5.754974842071533,
22.001867294311523
],
[
9.99264144897461,
1.7216659784317017,
8.913357734680176
],
[
8.405516624450684,
5.299593925476074,
0.8623480200767517
],
[
10.528104782104492,
3.0920989513397217,
13.256596565246582
],
[
6.354682922363281,
5.1977081298828125,
20.43193244934082
],
[
4.570673942565918,
1.9208450317382812,
11.689139366149902
],
[
4.5244622230529785,
3.4292149543762207,
22.704099655151367
],
[
4.759580135345459,
5.3033061027526855,
7.067798137664795
],
[
9.244887351989746,
7.049015045166016,
22.060636520385742
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9999253849245615880560874380197797505694999243180897727879042363252150601730346683497660794529563185881242081769007892222989138342539623715155146132186477
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.17242078483104706,
0.10815996676683426,
0.6113842129707336
],
[
1.4063503742218018,
2.165884494781494,
0.465821772813797
],
[
0.1955631673336029,
0.3748720586299896,
-0.5637367963790894
],
[
0.9896485805511475,
1.8935115337371826,
-0.6878171563148499
],
[
1.555759072303772,
0.024541059508919716,
-0.36900150775909424
],
[
-0.5064571499824524,
-3.7770559787750244,
0.9997905492782593
],
[
0.16085337102413177,
0.4536244869232178,
1.135347843170166
],
[
-0.6207340359687805,
-0.22645772993564606,
-0.3221660554409027
],
[
-0.332352876663208,
0.8560317754745483,
0.1957988440990448
],
[
-0.44423964619636536,
2.1885910034179688,
-1.944095253944397
],
[
3.4227588176727295,
0.5968828797340393,
-1.4905868768692017
],
[
-0.3018537163734436,
2.475475788116455,
1.1747792959213257
],
[
0.632830798625946,
-0.3221983015537262,
1.0768243074417114
],
[
-0.6358421444892883,
0.07187774032354355,
0.5604990720748901
],
[
0.1740352064371109,
-0.9149359464645386,
0.24830128252506256
],
[
0.486798495054245,
-1.0292657613754272,
0.4856204688549042
],
[
0.21929806470870972,
-1.0712151527404785,
-0.5102371573448181
],
[
2.607328176498413,
-2.7465782165527344,
-0.14035888016223907
],
[
-1.4884984493255615,
2.1159985065460205,
0.0864987000823021
],
[
-0.3080303370952606,
-0.4530471861362457,
0.3403317630290985
],
[
-0.46418243646621704,
-0.10341069847345352,
0.17770448327064514
],
[
0.21600988507270813,
-1.3771696090698242,
-0.6013144254684448
],
[
1.2501564025878906,
0.5703392624855042,
0.1874316930770874
],
[
0.8242995142936707,
-0.9996753931045532,
1.009083867073059
],
[
0.06980448961257935,
0.9167378544807434,
1.259269118309021
],
[
-0.7175814509391785,
0.40438657999038696,
-0.28436359763145447
],
[
0.05544536933302879,
0.317303329706192,
1.6330673694610596
],
[
-1.9363160133361816,
0.16378085315227509,
-1.089590311050415
],
[
-3.053738594055176,
-2.633437395095825,
1.1424397230148315
],
[
-0.6282965540885925,
2.2134850025177,
-0.447656512260437
],
[
1.9682523012161255,
-0.38033780455589294,
-0.340371698141098
],
[
0.3713394105434418,
-0.5905754566192627,
-1.3865742683410645
],
[
0.5564029216766357,
-0.047499071806669235,
0.30618900060653687
],
[
0.35176917910575867,
-0.7127869725227356,
2.1547346115112305
],
[
-1.7007384300231934,
-1.2126964330673218,
-1.1171400547027588
],
[
0.43135881423950195,
-0.33353325724601746,
0.26372575759887695
],
[
-0.23953011631965637,
-1.803804874420166,
-2.206796646118164
],
[
-0.0259841401129961,
-0.5308883786201477,
-0.4157882630825043
],
[
-2.400709390640259,
-0.4881592392921448,
-0.4013741612434387
],
[
-0.40584731101989746,
0.5625378489494324,
-0.11386556923389435
],
[
-0.28887516260147095,
0.4608296751976013,
0.3764115571975708
],
[
-1.7203868627548218,
-1.0536147356033325,
1.033880591392517
],
[
0.6239583492279053,
-0.7122370600700378,
1.4028961658477783
],
[
-0.16652226448059082,
0.7965092658996582,
-0.5320456027984619
],
[
-0.4884084165096283,
3.3724260330200195,
-0.4065259099006653
],
[
0.16464048624038696,
0.1827678382396698,
-0.7734547257423401
],
[
0.29439690709114075,
0.01917955093085766,
-0.5877033472061157
],
[
-0.32588061690330505,
0.2142554670572281,
-1.5954481363296509
]
] | null |
[
[
19.187076568603516,
3.3377599716186523,
6.7743611335754395
],
[
3.3377599716186523,
45.199951171875,
-4.5465312004089355
],
[
6.7743611335754395,
-4.5465312004089355,
27.01630210876465
]
] | true | null | null | -172.033066 | null | 1.729119 | 4.191119 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:15:19 |
7293374864921544619211073262635534201057625025755569183022409318688245144189565753037102404993773631327837835190117775638590306452345831820690967947169689
|
PO_7293374864921544619211073
|
{"materials-project-id": "mp-104", "temperature": 930, "hash": "5459493309020573908757363024151232915846792518463974584736785530600164556641784870382307999950363207989293029497174920798863226703325346411130155026644986", "id": "MD_5459493309020573908757363"}
|
MD_5459493309020573908757363
| null |
[
"Sb_iter1_0_mp-104_elastic_B222_dist03_2_930_8"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3123110836824362324612199030775677067280124803414441378597099578217600708706473686780770753130698795535485391891623786012477809124257988527755931709845672
|
CO_3123110836824362324612199
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
6.478610992431641,
0,
0
],
[
1.7831039428710938,
5.9436798095703125,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
6.456409931182861,
0.05516999959945679,
6.105578899383545
],
[
0.10951200127601624,
0.08691199868917465,
3.22426700592041
],
[
1.2526509761810303,
3.1271378993988037,
6.114034175872803
],
[
7.428800106048584,
3.2791099548339844,
3.0117619037628174
],
[
4.600718021392822,
4.85109281539917,
0.017467999830842018
],
[
4.560869216918945,
4.974156856536865,
3.1971170902252197
],
[
3.9294779300689697,
1.7777019739151,
0.07366599887609482
],
[
3.6385679244995117,
2.0572359561920166,
3.0776350498199463
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11239504553672448585103708822613914819021336560242500515504231199420135478881006357513217297865771725524505303616831752461571739015416366679889487846267354
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.6032206416130066,
0.18573063611984253,
0.5558727383613586
],
[
-0.21471746265888214,
0.499362051486969,
-0.5627111792564392
],
[
-0.49763697385787964,
-0.4091981053352356,
0.06412725150585175
],
[
-0.1605169177055359,
-0.4736630618572235,
-0.02319324016571045
],
[
0.1424737572669983,
0.23339250683784485,
0.12006905674934387
],
[
0.26797008514404297,
-0.15497317910194397,
-0.14053671061992645
],
[
-0.32420840859413147,
0.08607350289821625,
-0.191737100481987
],
[
0.1834031492471695,
0.03323274105787277,
0.17803075909614563
]
] | null |
[
[
3.287900924682617,
1.7980819940567017,
-0.21363399922847748
],
[
1.7980819940567017,
1.7693380117416382,
-0.19536399841308594
],
[
-0.21363399922847748,
-0.19536399841308594,
2.313023090362549
]
] | true | null | null | -32.15134 | null | 0.506784 | 0.84105 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:33:51 |
8766733143355594685098141193083606452909134920545420996837100084538859230713711053570305758547054774703952856592476932706059445789483998376022122116209205
|
PO_8766733143355594685098141
|
{"materials-project-id": "mp-133", "temperature": 232, "hash": "9890234894463978372076872985965940430664548332898370771677914748458157419005037571221696658115707970098169119329892436141011636208320548251984290042426968", "id": "MD_9890234894463978372076872"}
|
MD_9890234894463978372076872
| null |
[
"Sb_iter2_2_mp-133_elastic_B222_dist03_6_232_4"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3123342571525951993347775349115466869620813642116143851902134004228388144787368753408791990518793876014860706037718999902122668282205135276693808284587172
|
CO_3123342571525951993347775
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb17
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 17 |
[
[
7.588399887084961,
0,
0
],
[
0,
7.588399887084961,
0
],
[
0,
0,
7.588399887084961
]
] |
[
[
7.296037197113037,
7.46877384185791,
7.575891971588135
],
[
1.941828966140747,
2.007675886154175,
2.1563570499420166
],
[
4.060266017913818,
7.485869884490967,
0.03855299949645996
],
[
5.6839470863342285,
1.9330569505691528,
1.9219729900360107
],
[
0.004765000194311142,
3.7841451168060303,
7.57952880859375
],
[
1.9295669794082642,
5.720520973205566,
1.889165997505188
],
[
3.8142480850219727,
3.8235249519348145,
0.006651999894529581
],
[
5.642275810241699,
5.6514668464660645,
1.9312570095062256
],
[
7.546098232269287,
7.57392692565918,
3.789875030517578
],
[
1.8641999959945679,
1.973796010017395,
5.375768184661865
],
[
3.7856149673461914,
7.5643229484558105,
3.818495035171509
],
[
5.730169773101807,
1.9312419891357422,
5.68710994720459
],
[
0.010595000348985195,
3.7780070304870605,
3.769289016723633
],
[
1.9196959733963013,
5.666331768035889,
5.683385848999023
],
[
3.838062047958374,
3.7849349975585938,
3.789647102355957
],
[
5.657646179199219,
5.74913215637207,
5.724702835083008
],
[
1.8792810440063477,
0.9357709884643555,
7.55794620513916
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3315149833820243259040952449740761202839571460249037082295128673381274464214070755475404843595489654921333883180517788660328901038569574987686170853721982
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-4.85817289352417,
-2.6186273097991943,
0.26722952723503113
],
[
0.064057357609272,
2.4768240451812744,
4.461911201477051
],
[
4.944681644439697,
-2.444716691970825,
0.1799287348985672
],
[
0.06081464886665344,
0.13916544616222382,
0.04011518135666847
],
[
-0.29237455129623413,
0.29317963123321533,
0.0015957700088620186
],
[
-0.09948339313268661,
-0.2910209596157074,
0.3051537573337555
],
[
0.18095867335796356,
0.175753653049469,
-0.044686321169137955
],
[
0.12757927179336548,
-0.6330054998397827,
0.5574221611022949
],
[
-0.04328269138932228,
-0.23492293059825897,
-0.039709318429231644
],
[
0.1097637265920639,
2.5744669437408447,
-4.881262302398682
],
[
0.06621421873569489,
-0.22991004586219788,
0.0007206600275821984
],
[
-0.06062547117471695,
0.25089341402053833,
-0.026659749448299408
],
[
-0.5678330659866333,
0.7976136207580566,
-0.03551904112100601
],
[
-0.06614893674850464,
-0.3241928815841675,
-0.30684179067611694
],
[
0.5381754636764526,
0.6568734645843506,
0.12149813026189804
],
[
0.016251100227236748,
-0.8271081447601318,
-0.7178707122802734
],
[
-0.12049301713705063,
0.2386656254529953,
0.11697647720575333
]
] | null |
[
[
33.658653259277344,
-0.01511900033801794,
1.027325987815857
],
[
-0.01511900033801794,
21.779909133911133,
-0.12377800047397614
],
[
1.027325987815857,
-0.12377800047397614,
32.862911224365234
]
] | true | null | null | -60.310692 | null | 1.658718 | 5.525438 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:12:59 |
12402165744872992301872025998180923957770748543830777697675499964946529155758712608263099569922263817970166961311908978833622180726477243932888665587245015
|
PO_1240216574487299230187202
|
{"materials-project-id": "mp-7761", "hash": "2164565307674838913500201364138125731935387646625322538171597948934117019257957345082945067077887664336723459623435706766839422424665877210760925335522098", "id": "MD_2164565307674838913500201"}
|
MD_2164565307674838913500201
| null |
[
"Sb_iter0_T930_6_mp-7761_interstitials_BCC2_interTd_14"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3180495820059793315937008616229500971264363820877229858561385246842463148576926690212414153460757037436453953147904153660490381525281151437788397776449271
|
CO_3180495820059793315937008
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
6.889286041259766,
0,
0
],
[
0,
6.889286041259766,
0
],
[
0,
0,
9.841836929321289
]
] |
[
[
0.014367000199854374,
0.04486300051212311,
9.789071083068848
],
[
0.07374899834394455,
0.004720999859273434,
3.7958269119262695
],
[
6.844571113586426,
3.8361830711364746,
0.01639300025999546
],
[
0.0004569999873638153,
3.804655075073242,
3.810879945755005
],
[
3.7951009273529053,
6.868578910827637,
9.820281982421875
],
[
3.8095428943634033,
0.04852699860930443,
3.7706220149993896
],
[
3.7978739738464355,
3.803175926208496,
0.0003279999946244061
],
[
3.7290570735931396,
3.750854015350342,
3.804811954498291
],
[
1.8582040071487427,
1.8878309726715088,
1.8820970058441162
],
[
1.8614020347595215,
1.7996629476547241,
5.6833600997924805
],
[
1.892691969871521,
5.648464202880859,
1.904021978378296
],
[
1.9366029500961304,
5.701683044433594,
5.678473949432373
],
[
5.689640045166016,
1.8721129894256592,
1.8560580015182495
],
[
5.699605941772461,
1.8823670148849487,
5.681111812591553
],
[
5.680070877075195,
5.624910831451416,
1.8691699504852295
],
[
5.63021183013916,
5.734560012817383,
5.745028972625732
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4132667256799140449950251461833697875434290890773703736815040927144800208831102964346090684815693410758429190995169601333056030276584290432731194395045220
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.3616392612457275,
1.3612111806869507,
-2.5459790229797363
],
[
2.721217632293701,
2.892693042755127,
1.2281941175460815
],
[
0.49181148409843445,
-0.7519881129264832,
-1.197422981262207
],
[
0.8525818586349487,
-1.3466342687606812,
0.9660996198654175
],
[
-0.45797622203826904,
0.2136664241552353,
-0.7771588563919067
],
[
-1.0341702699661255,
0.9424460530281067,
0.7983709573745728
],
[
-0.26290780305862427,
-0.22897256910800934,
-0.25790637731552124
],
[
-0.4452657997608185,
-0.48733818531036377,
0.1066698506474495
],
[
0.7220386862754822,
0.6650839447975159,
-0.18613789975643158
],
[
0.3205508887767792,
0.4661444425582886,
0.31060272455215454
],
[
1.4084744453430176,
-1.0283621549606323,
-1.0208275318145752
],
[
0.366629958152771,
-0.48518168926239014,
0.8954632878303528
],
[
-1.149317741394043,
1.2871971130371094,
-0.5957679152488708
],
[
-0.349123477935791,
0.5853550434112549,
0.8999448418617249
],
[
-3.224325656890869,
-2.6786839962005615,
-0.975831151008606
],
[
-1.3217028379440308,
-1.4065706729888916,
2.3516592979431152
]
] | null |
[
[
36.35319137573242,
1.0735960006713867,
-1.9445910453796387
],
[
1.0735960006713867,
37.710758209228516,
-0.7804650068283081
],
[
-1.9445910453796387,
-0.7804650068283081,
28.079591751098633
]
] | true | null | null | -56.041592 | null | 1.837418 | 4.303937 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:43:03 |
2616999222008101594218899299452524291910091259852008403396144581742448740654058336639281929551067000251423665352764721566871604380049417580156591752487754
|
PO_2616999222008101594218899
|
{"materials-project-id": "mp-7761", "hash": "2164565307674838913500201364138125731935387646625322538171597948934117019257957345082945067077887664336723459623435706766839422424665877210760925335522098", "id": "MD_2164565307674838913500201"}
|
MD_2164565307674838913500201
| null |
[
"Sb_iter0_T930_6_mp-7761_elastic_B222_dist03_4_8"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3187696620905770164159290969177199423759709812093722346882453955721008742188248530480634342547659428021590734755403325236827194649781240032059634238059127
|
CO_3187696620905770164159290
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb47
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 47 |
[
[
8.771907806396484,
0,
0
],
[
-4.385953903198242,
7.5966949462890625,
0
],
[
0,
0,
23.146169662475586
]
] |
[
[
6.163014888763428,
1.5447499752044678,
12.252886772155762
],
[
4.36389684677124,
4.344922065734863,
0.9172499775886536
],
[
4.6143388748168945,
4.47015380859375,
12.371233940124512
],
[
2.5733790397644043,
1.331563949584961,
0.5566949844360352
],
[
2.0364110469818115,
1.2543280124664307,
12.302790641784668
],
[
0.0441880002617836,
5.428120136260986,
1.0837149620056152
],
[
0.20779800415039062,
5.196534156799316,
12.809553146362305
],
[
4.078089237213135,
0.40992799401283264,
3.272891044616699
],
[
4.381267070770264,
0.8328260183334351,
14.876898765563965
],
[
2.0730650424957275,
3.753830909729004,
3.3372840881347656
],
[
2.63897705078125,
3.396186113357544,
14.468114852905273
],
[
8.573322296142578,
0.10539399832487106,
2.255120038986206
],
[
4.413229942321777,
7.057625770568848,
13.876128196716309
],
[
6.115571975708008,
3.849047899246216,
3.2308809757232666
],
[
-1.789715051651001,
4.421398162841797,
15.129054069519043
],
[
4.175546169281006,
2.7372639179229736,
5.016353130340576
],
[
4.428597927093506,
3.053529977798462,
16.89450454711914
],
[
1.5286660194396973,
6.188762187957764,
4.89749813079834
],
[
2.04603910446167,
6.3553948402404785,
15.864916801452637
],
[
0.28074899315834045,
1.7967779636383057,
4.568220138549805
],
[
-0.10682400315999985,
1.9914740324020386,
16.252893447875977
],
[
-2.8573479652404785,
6.806373119354248,
4.378167152404785
],
[
-2.8004488945007324,
7.205176830291748,
16.428085327148438
],
[
6.731754779815674,
1.092542052268982,
6.945401191711426
],
[
6.822408199310303,
1.3004549741744995,
18.492284774780273
],
[
3.8849549293518066,
5.516219139099121,
7.245259761810303
],
[
4.696128845214844,
5.676599979400635,
18.6922664642334
],
[
2.331892967224121,
1.273000955581665,
7.514149188995361
],
[
2.4387569427490234,
1.8807439804077148,
18.982057571411133
],
[
-0.6153140068054199,
4.469120979309082,
6.283514022827148
],
[
0.06864900141954422,
4.880558013916016,
17.417306900024414
],
[
0.13930700719356537,
7.246669769287109,
8.626738548278809
],
[
0.1441269963979721,
7.3368048667907715,
20.346200942993164
],
[
1.5208029747009277,
4.012619972229004,
8.229434967041016
],
[
2.633955955505371,
4.3336029052734375,
20.46375846862793
],
[
-0.020555000752210617,
0.3090839982032776,
9.052698135375977
],
[
0.14954400062561035,
0.48471298813819885,
20.39297866821289
],
[
6.054059028625488,
3.676762104034424,
8.203210830688477
],
[
-1.6525349617004395,
4.132184028625488,
20.42772102355957
],
[
4.15169620513916,
1.9820159673690796,
10.257872581481934
],
[
4.977614879608154,
2.133204936981201,
22.009784698486328
],
[
2.601970911026001,
6.315946102142334,
11.208370208740234
],
[
2.0741610527038574,
6.854863166809082,
22.42947006225586
],
[
-0.24030199646949768,
2.866452932357788,
10.985727310180664
],
[
0.3419640064239502,
3.1655728816986084,
22.44011878967285
],
[
-1.7240350246429443,
6.034259796142578,
10.64163589477539
],
[
-2.2699201107025146,
6.129538059234619,
22.715696334838867
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11248794890674535128472297001029116181016163722032635480295215843330083200768982281358979429327716016064689557207320028635527713204071438895555927783096355
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.4555422067642212,
-0.3619890809059143,
0.5262695550918579
],
[
0.019610099494457245,
0.3635890781879425,
0.22241224348545074
],
[
0.15824945271015167,
0.2804209589958191,
0.3431730568408966
],
[
-0.5386008024215698,
0.39050278067588806,
0.45483678579330444
],
[
-0.34373942017555237,
-0.35911837220191956,
-0.22797687351703644
],
[
0.4535609185695648,
-0.03617250174283981,
0.024633759632706642
],
[
-0.08380451798439026,
0.15477705001831055,
-0.09850092232227325
],
[
-0.10452873259782791,
-0.5504394769668579,
-0.034839559346437454
],
[
-0.06662885844707489,
-0.587972104549408,
0.21947026252746582
],
[
-0.12424556910991669,
0.2537473738193512,
-0.41175293922424316
],
[
-0.2595595121383667,
0.4789353311061859,
0.04745994880795479
],
[
-0.08832532912492752,
-0.19950872659683228,
-0.4672049582004547
],
[
-0.17730414867401123,
0.13245169818401337,
-0.06162909045815468
],
[
0.5528485178947449,
0.3107404410839081,
-0.21582640707492828
],
[
-0.14428162574768066,
-0.1031009703874588,
0.3972237706184387
],
[
0.0008646399946883321,
0.01473993994295597,
0.4459841847419739
],
[
0.318363755941391,
-0.1770051270723343,
-0.3663134276866913
],
[
0.11011195182800293,
0.3149803578853607,
-0.14158402383327484
],
[
0.17947471141815186,
0.30404677987098694,
0.12725046277046204
],
[
-0.8405283689498901,
0.8985230326652527,
0.5410678386688232
],
[
-0.07596887648105621,
1.0201369524002075,
-0.19357088208198547
],
[
0.6515913605690002,
-0.9880154728889465,
-0.031101129949092865
],
[
1.0978881120681763,
-0.4214812219142914,
-0.3343237340450287
],
[
0.10898616909980774,
0.012984749861061573,
-0.06309124082326889
],
[
-0.2862555980682373,
-0.007931980304419994,
0.3156906068325043
],
[
0.2509877383708954,
-0.2447865754365921,
-0.4682445526123047
],
[
0.26632246375083923,
-0.12724968791007996,
0.29702073335647583
],
[
-0.39305025339126587,
-0.06986992806196213,
-0.6273016333580017
],
[
0.09973932802677155,
-0.35416582226753235,
-0.25344210863113403
],
[
0.41126686334609985,
0.10868091136217117,
-0.40218397974967957
],
[
-0.2716103792190552,
-0.5048068165779114,
0.11213041096925735
],
[
0.17299333214759827,
-0.5645759105682373,
-0.12023655325174332
],
[
-0.3969642221927643,
-0.15172266960144043,
-0.9150388836860657
],
[
0.10797666758298874,
0.10465977340936661,
0.6440436244010925
],
[
-0.31502512097358704,
-0.2666341960430145,
0.5530080199241638
],
[
-0.09929335117340088,
-0.2589215040206909,
-0.18792429566383362
],
[
-0.13609038293361664,
-0.0676056519150734,
0.05994568020105362
],
[
-0.11527466028928757,
0.329797625541687,
0.741738498210907
],
[
-0.5248637199401855,
0.0054290201514959335,
-0.7891553640365601
],
[
-0.0019988398998975754,
0.5978628396987915,
-0.019384000450372696
],
[
0.2631705105304718,
0.18586066365242004,
-0.02526826038956642
],
[
-0.5442809462547302,
0.26656851172447205,
-0.04836063086986542
],
[
0.13503210246562958,
0.3049134612083435,
0.5568293929100037
],
[
0.2805502712726593,
0.017245329916477203,
-0.024279700592160225
],
[
0.581439733505249,
-0.40625903010368347,
-0.12748511135578156
],
[
-0.38522693514823914,
-0.1054261326789856,
0.3758155107498169
],
[
-0.35911330580711365,
0.06314150243997574,
-0.3500090539455414
]
] | null |
[
[
-8.559194564819336,
-2.9105899333953857,
2.8245201110839844
],
[
-2.9105899333953857,
-6.301680088043213,
2.859622001647949
],
[
2.824521064758301,
2.8596229553222656,
-7.5296430587768555
]
] | true | null | null | -185.044586 | null | 0.588374 | 1.344093 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:11:05 |
12383893301985552611811356232661511180150296629204751371697196490348070479715453952180752860682765333795488353276436793094337077992594301797072357856247846
|
PO_1238389330198555261181135
|
{"materials-project-id": "mp-104", "temperature": 232, "hash": "11899009887004384615741013990858200234322928425495722185823416029560121692464397365944470224259286956539462911640797419816204081141979603754056510410443024", "id": "MD_1189900988700438461574101"}
|
MD_1189900988700438461574101
| null |
[
"Sb_iter1_0_mp-104_vacancies_Vac_0_232_4"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3209429169876420933154801646433591453497284825888766533847532970333127018692073424522215915898949968790904067647557260795693594418381402663510479944095231
|
CO_3209429169876420933154801
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
6.2448039054870605,
0,
0
],
[
0,
8.695035934448242,
0
],
[
-0.0778300017118454,
-2.6435110569000244,
8.8117036819458
]
] |
[
[
5.459808826446533,
2.006369113922119,
0.49075499176979065
],
[
1.639143943786621,
3.5903570652008057,
5.821855068206787
],
[
0.11464399844408035,
6.273781776428223,
1.3825700283050537
],
[
0.7876359820365906,
-0.6509739756584167,
4.926118850708008
],
[
3.2003419399261475,
3.613075017929077,
1.7388980388641357
],
[
4.738966941833496,
6.201283931732178,
5.473182201385498
],
[
2.6508970260620117,
8.258280754089355,
0.792635977268219
],
[
4.149542808532715,
1.7260440587997437,
5.40885591506958
],
[
2.1389338970184326,
5.6334638595581055,
3.7354109287261963
],
[
2.761168956756592,
-0.6590390205383301,
7.127127170562744
],
[
1.2597579956054688,
1.638353943824768,
2.6076619625091553
],
[
4.198401927947998,
3.3152999877929688,
7.986629962921143
],
[
5.458796977996826,
3.7392449378967285,
3.9404759407043457
],
[
0.16956700384616852,
5.573482036590576,
7.720073223114014
],
[
4.606229782104492,
-0.640923023223877,
2.960020065307617
],
[
1.0024340152740479,
1.3731060028076172,
8.381366729736328
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9166810806141668555707828948363065564611445097159380863240753443990372113374022617787907518787995469628860191046770720492729291235407119693434294051727265
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.2545715570449829,
-0.5987141728401184,
-0.1377745121717453
],
[
0.12921369075775146,
-0.2799144387245178,
0.3657713830471039
],
[
0.36879923939704895,
0.12454263865947723,
0.3853064477443695
],
[
0.18609501421451569,
0.27189499139785767,
0.20764483511447906
],
[
0.13937006890773773,
0.34960415959358215,
-0.28171637654304504
],
[
-0.45825642347335815,
0.22309644520282745,
-0.24699029326438904
],
[
-0.036345940083265305,
-0.03740910068154335,
-0.0109756700694561
],
[
-0.47427695989608765,
-0.7074947357177734,
0.32021403312683105
],
[
-0.09221816807985306,
0.4138892889022827,
-0.08340007066726685
],
[
0.1399143934249878,
-0.2718569040298462,
-0.028654469177126884
],
[
0.056504879146814346,
-0.46418118476867676,
0.2141762375831604
],
[
-0.27160537242889404,
0.2520717680454254,
-0.04416465014219284
],
[
0.6469910144805908,
0.44293490052223206,
-0.47044193744659424
],
[
-0.021741550415754318,
-0.29269421100616455,
0.16758115589618683
],
[
-0.240997314453125,
0.2580811679363251,
-0.00965001992881298
],
[
0.18294496834278107,
0.3160242438316345,
-0.34683409333229065
]
] | null |
[
[
5.116177082061768,
-0.2366420030593872,
1.8215420246124268
],
[
-0.2366430014371872,
3.786724090576172,
0.2236820012331009
],
[
1.8215409517288208,
0.2236820012331009,
8.745025634765625
]
] | true | null | null | -62.77964 | null | 0.488517 | 0.914387 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:15:32 |
10936954192784250726848797087593418143945412033510593932758151223360745320868035453585215698493438081099489663154015719171150198718905632525527414620244647
|
PO_1093695419278425072684879
|
{"materials-project-id": "mp-1179605", "temperature": 232, "hash": "5600237606314913062759184532041184930148928668298642204251091897050525900215824123586006219231748798570857753141392568500671646775355614525344529379511568", "id": "MD_5600237606314913062759184"}
|
MD_5600237606314913062759184
| null |
[
"Sb_iter2_1_mp-1179605_elastic_B222_dist03_10_232_8"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3241529322982940191698110949243827040762380568493130679142229298884188708155962671243797078892328485095054705545354324673005585224846581820722456170419899
|
CO_3241529322982940191698110
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
9.581831932067871,
0,
0
],
[
0,
9.581831932067871,
0
],
[
0,
0,
12.456381797790527
]
] |
[
[
6.786457061767578,
7.817040920257568,
7.957784175872803
],
[
8.51867961883545,
4.869018077850342,
1.3131639957427979
],
[
0.9089069962501526,
8.30108642578125,
3.0969929695129395
],
[
3.4510979652404785,
8.502506256103516,
7.817550182342529
],
[
0.32543501257896423,
6.181900978088379,
11.778667449951172
],
[
3.4954240322113037,
9.083634376525879,
4.175815105438232
],
[
2.4631149768829346,
0.7151579856872559,
0.3782289922237396
],
[
0.40957000851631165,
8.194574356079102,
9.020289421081543
],
[
0.7420669794082642,
4.9057159423828125,
3.6384589672088623
],
[
6.87020206451416,
9.423521041870117,
5.69802188873291
],
[
3.5755090713500977,
6.171955108642578,
10.038473129272461
],
[
1.2474679946899414,
3.5350639820098877,
12.144049644470215
],
[
6.670316219329834,
8.639200210571289,
0.22758400440216064
],
[
3.5751919746398926,
3.7190439701080322,
8.496136665344238
],
[
5.763519763946533,
6.6224541664123535,
2.371320962905884
],
[
6.874773025512695,
3.830146074295044,
7.387343883514404
],
[
1.1380820274353027,
5.095780849456787,
8.489359855651855
],
[
3.125727891921997,
6.062013149261475,
1.828099012374878
],
[
6.362815856933594,
1.426179051399231,
1.8624659776687622
],
[
3.7945680618286133,
1.6602250337600708,
6.3656840324401855
],
[
1.8440710306167603,
0.8165220022201538,
9.96232795715332
],
[
6.911289215087891,
5.892319202423096,
10.682344436645508
],
[
5.012956142425537,
6.241145133972168,
6.1683502197265625
],
[
2.0361969470977783,
2.236380100250244,
3.755523920059204
],
[
0.21240800619125366,
0.008671999908983707,
6.244844913482666
],
[
4.352211952209473,
3.419804096221924,
1.1890150308609009
],
[
9.051141738891602,
0.5679870247840881,
0.7348359823226929
],
[
8.89864730834961,
2.152147054672241,
9.9107084274292
],
[
9.429269790649414,
3.0011160373687744,
6.628713130950928
],
[
5.625176906585693,
3.0049970149993896,
10.727311134338379
],
[
6.382286071777344,
4.442338943481445,
4.408039093017578
],
[
7.8728928565979,
6.769670009613037,
5.222762107849121
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6160154273867999406603006015321782898417180370753895846611882956012365352391900154524998090054386294596525123170917610871264323296840378625320260727223875
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.15663732588291168,
-0.6263591051101685,
0.7585996985435486
],
[
-0.3535396456718445,
-0.8247309923171997,
0.6015257835388184
],
[
0.047953881323337555,
-0.08622749149799347,
0.23243919014930725
],
[
-0.0954652726650238,
-0.21646252274513245,
0.37771502137184143
],
[
0.14241941273212433,
1.3101311922073364,
-0.8504707217216492
],
[
0.48522573709487915,
-0.1929006278514862,
-0.18793202936649323
],
[
0.4218766391277313,
-0.07541023194789886,
0.37744826078414917
],
[
-0.3882228434085846,
-0.40818560123443604,
-0.6593231558799744
],
[
0.27415919303894043,
0.42358607053756714,
0.07182647287845612
],
[
-0.12277323752641678,
1.2445743083953857,
-0.9958034753799438
],
[
0.39143791794776917,
0.7212803363800049,
0.22236284613609314
],
[
-0.5110313296318054,
-0.6530306935310364,
-0.2601279318332672
],
[
-0.44574853777885437,
-0.5236634612083435,
-0.2882971465587616
],
[
0.6154022812843323,
-0.09134609997272491,
0.2755802273750305
],
[
0.7382671236991882,
0.5380106568336487,
-0.16448535025119781
],
[
-0.8918847441673279,
0.00876844022423029,
0.2714392840862274
],
[
-0.8492443561553955,
0.051771380007267,
0.2344287633895874
],
[
-1.4906307458877563,
0.25308775901794434,
-0.4293803870677948
],
[
0.23181578516960144,
-0.019017020240426064,
0.5425848364830017
],
[
-0.04068031162023544,
-0.32200416922569275,
-0.9313145875930786
],
[
1.0913108587265015,
0.37096983194351196,
-0.016580550000071526
],
[
-0.41231122612953186,
-0.5497929453849792,
-0.11910825222730637
],
[
-0.9129812121391296,
0.048830900341272354,
0.6587347388267517
],
[
0.3441830277442932,
-0.2590135633945465,
0.14954133331775665
],
[
0.04666927829384804,
0.20119799673557281,
-0.061919648200273514
],
[
-0.2469981461763382,
-0.5521659851074219,
-0.5662297606468201
],
[
0.045204080641269684,
0.23896029591560364,
0.10821656137704849
],
[
-0.09812045097351074,
0.6269476413726807,
0.3434039056301117
],
[
0.7309415340423584,
-0.3331485986709595,
-0.13187365233898163
],
[
0.3147504925727844,
0.5016185641288757,
0.5084267854690552
],
[
0.05670734867453575,
-0.923857569694519,
-0.15827657282352448
],
[
1.0386266708374023,
0.1176067516207695,
0.0869409367442131
]
] | null |
[
[
-3.4773759841918945,
-2.420409917831421,
-2.199518918991089
],
[
-2.420409917831421,
0.23291100561618805,
-0.11674299836158752
],
[
-2.199518918991089,
-0.11674299836158752,
-9.411568641662598
]
] | true | null | null | -119.254349 | null | 0.829027 | 1.598644 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:16:29 |
2275426784787206492085556755682741803222712702309049205868919967093462320051184815759111684031161511793311004408933067559585112784077742358566551164541135
|
PO_2275426784787206492085556
|
{"materials-project-id": "mp-10630", "temperature": 930, "hash": "3072275598411872336810647805393279604353117325645403798034065956620762312800858671525156252938439413501986464715767014346282152446902643042754645244534765", "id": "MD_3072275598411872336810647"}
|
MD_3072275598411872336810647
| null |
[
"Sb_iter1_11_mp-10630_elastic_B222_dist03_4_930_8"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3248325513417145136992183648548409060888971185332112247052125709645294252041326601072069915689832305179259420095109073318553733889014737736948646678887072
|
CO_3248325513417145136992183
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
6.478610992431641,
0,
0
],
[
-1.7831039428710938,
5.9436798095703125,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
0.1072629988193512,
5.521696090698242,
0.17936299741268158
],
[
0.19053199887275696,
5.508310794830322,
3.309617042541504
],
[
0.98614901304245,
2.434536933898926,
0.019632000476121902
],
[
1.03610098361969,
2.687969923019409,
3.2528810501098633
],
[
4.611516952514648,
1.1488720178604126,
6.143807888031006
],
[
4.540380001068115,
1.3738160133361816,
3.0212531089782715
],
[
3.6286799907684326,
4.0778279304504395,
6.047451019287109
],
[
3.9191510677337646,
4.587903022766113,
2.8475329875946045
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3660818869170472367360108711481565785859828537307659536528833719237963886709405154077596796845923309715575325163222687849893667308595046556069838216324810
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.12912744283676147,
0.2497580349445343,
-0.04750845953822136
],
[
0.01385445985943079,
-0.058788541704416275,
-0.15883955359458923
],
[
-0.07377482205629349,
-0.14821311831474304,
0.22880180180072784
],
[
-0.17509739100933075,
-0.16243909299373627,
-0.260453999042511
],
[
-0.07002253085374832,
0.2592260241508484,
-0.09845609217882156
],
[
0.501343846321106,
0.03476088121533394,
0.13372157514095306
],
[
0.27533814311027527,
-0.038095779716968536,
-0.019283460453152657
],
[
-0.34244412183761597,
-0.1362425684928894,
0.22202163934707642
]
] | null |
[
[
0.7182809710502625,
-3.2198970317840576,
-0.22391900420188904
],
[
-3.2198970317840576,
0.29441800713539124,
-0.11631900072097778
],
[
-0.22391900420188904,
-0.11631900072097778,
0.8377469778060913
]
] | true | null | null | -32.223099 | null | 0.325726 | 0.520034 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:11:42 |
2492855131822094846244058218586532718042599991454026155804369144241865427100826769895816776108224078531334919659779240274132906986054417083443906281670629
|
PO_2492855131822094846244058
|
{"materials-project-id": "mp-133", "temperature": 232, "hash": "9890234894463978372076872985965940430664548332898370771677914748458157419005037571221696658115707970098169119329892436141011636208320548251984290042426968", "id": "MD_9890234894463978372076872"}
|
MD_9890234894463978372076872
| null |
[
"Sb_iter1_2_mp-133_elastic_B222_dist03_7_232_6"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
3258702036883034208730688640383809322970858741746316161101495494115123199298120471594960787390560193785110951333394892627788169755227129499642264487862552
|
CO_3258702036883034208730688
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
7.570643901824951,
0,
0
],
[
0,
7.570643901824951,
0
],
[
2.271193027496338,
0,
7.570643901824951
]
] |
[
[
1.7083669900894165,
7.314310073852539,
3.8790159225463867
],
[
4.498355865478516,
0.17498600482940674,
5.791996955871582
],
[
7.132113933563232,
1.6237820386886597,
3.03234601020813
],
[
1.0777519941329956,
4.516941070556641,
2.547476053237915
],
[
1.9626710414886475,
1.254349946975708,
1.1476490497589111
],
[
9.42955493927002,
6.045318126678467,
7.1896891593933105
],
[
5.535067081451416,
3.711613893508911,
0.9734179973602295
],
[
3.8507258892059326,
5.06330680847168,
4.652645111083984
],
[
3.991969108581543,
3.8155970573425293,
7.2793707847595215
],
[
4.049060821533203,
2.4311530590057373,
3.4426519870758057
],
[
3.164470911026001,
6.252345085144043,
1.394747018814087
],
[
1.7400610446929932,
2.5251660346984863,
5.377065181732178
],
[
7.6144208908081055,
0.8088930249214172,
7.174585819244385
],
[
6.346772193908691,
2.9169540405273438,
5.645172119140625
],
[
5.985365867614746,
6.195618152618408,
2.9104580879211426
],
[
6.862633228302002,
5.9148077964782715,
5.697500228881836
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10768802947570494407445663593513653685425847706020648956016406672353160330147849905216457509391343575293722985861247406986483031917717204519240098535619634
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.06796059012413025,
-0.1406438648700714,
0.7445065975189209
],
[
-0.5231139063835144,
0.504565954208374,
-0.08510970324277878
],
[
-0.2265140861272812,
0.043582599610090256,
-0.7960301637649536
],
[
-0.3209826946258545,
-0.18379296362400055,
0.5607627630233765
],
[
-0.06866580247879028,
0.21549321711063385,
0.11899437010288239
],
[
0.2926889955997467,
-0.08591143041849136,
0.43095067143440247
],
[
0.011044230312108994,
0.019235320389270782,
0.17275258898735046
],
[
-0.45585232973098755,
0.20901043713092804,
-0.6024671196937561
],
[
-0.2844812572002411,
-0.05974629148840904,
0.15194888412952423
],
[
-0.016642199829220772,
-0.5876747369766235,
-0.9334970712661743
],
[
0.8687350749969482,
-0.6236157417297363,
-0.42176637053489685
],
[
0.3957798182964325,
0.0032859600614756346,
0.3980035185813904
],
[
0.2572307586669922,
0.3898879587650299,
1.0816223621368408
],
[
-0.3705275356769562,
0.27796417474746704,
-0.05353797972202301
],
[
0.042813658714294434,
0.09228833764791489,
-1.0488969087600708
],
[
0.3306388258934021,
-0.07397350668907166,
0.2816615104675293
]
] | null |
[
[
16.56884765625,
-2.536818027496338,
-0.8654950261116028
],
[
-2.5368170738220215,
19.98492431640625,
-1.250939965248108
],
[
-0.8654950261116028,
-1.250939965248108,
17.173540115356445
]
] | true | null | null | -60.460129 | null | 0.688472 | 1.178171 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:23:43 |
4805228963643983259854190759564244301774547525878030817363946698203414329911211142605707075877493955386901997082004527969020499914665590610788267044303754
|
PO_4805228963643983259854190
|
{"materials-project-id": "mp-7761", "temperature": 930, "hash": "8723377259784243212242054042116065963014409356276178874651275375318864690057185819165897028798181765122619049244485213327435160176187077289461982773018347", "id": "MD_8723377259784243212242054"}
|
MD_8723377259784243212242054
| null |
[
"Sb_iter2_6_mp-7761_elastic_B222_dist03_10_930_2"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3263723697821000495311836489398466978669823143688782706598539942093552716508289578481016672040924751930077442611651844367130063575915098426973429528005122
|
CO_3263723697821000495311836
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
0,
8.118245124816895,
0
],
[
7.912483215332031,
0,
0
],
[
0,
-0.10117900371551514,
-8.8117036819458
]
] |
[
[
1.0866199731826782,
0.03498300164937973,
-1.0706559419631958
],
[
1.099938988685608,
-0.021347999572753906,
-5.468990802764893
],
[
5.420013904571533,
0.04300300031900406,
-1.055035948753357
],
[
5.432001113891602,
-0.003495000069960952,
-5.462931156158447
],
[
1.0941179990768433,
3.141515016555786,
-1.0680019855499268
],
[
1.1005860567092896,
3.121717929840088,
-5.4760870933532715
],
[
5.437992095947266,
3.153991937637329,
-1.061856985092163
],
[
5.4177680015563965,
3.0999889373779297,
-5.462833881378174
],
[
3.249098062515259,
3.054724931716919,
-3.346066951751709
],
[
3.2512478828430176,
2.9896769523620605,
-7.748125076293945
],
[
7.601591110229492,
3.051172971725464,
-3.3364439010620117
],
[
7.617544174194336,
3.026585102081299,
-7.750281810760498
],
[
3.2670209407806396,
6.170148849487305,
-3.3525049686431885
],
[
3.267807960510254,
6.13657283782959,
-7.750432014465332
],
[
7.618851184844971,
6.173295974731445,
-3.3468990325927734
],
[
7.598087787628174,
6.163246154785156,
-7.7364821434021
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6026811263155176702671758064344633798649245866036318256478221519448847609063608446523587553820001428051919076542903123627027295666231422685825871544326929
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.3792448937892914,
-0.7520318031311035,
-0.09250836819410324
],
[
-0.38287344574928284,
-0.6962219476699829,
-0.10949719697237015
],
[
0.22918877005577087,
-0.21402908861637115,
-0.019759390503168106
],
[
0.23644481599330902,
-0.2201269268989563,
-0.024415919557213783
],
[
3.1921274662017822,
-0.03713512048125267,
-0.9828722476959229
],
[
3.0084214210510254,
-0.020859569311141968,
-0.7588939070701599
],
[
-0.7836206555366516,
-0.5497556924819946,
0.0657445415854454
],
[
-0.7014790177345276,
-0.5616229772567749,
0.01778615079820156
],
[
0.828749418258667,
0.5466657280921936,
-0.040274478495121
],
[
0.8236368894577026,
0.5723195672035217,
-0.04069129005074501
],
[
-3.092780113220215,
0.008819290436804295,
0.7297871112823486
],
[
-3.2738382816314697,
0.09515289217233658,
1.010668158531189
],
[
-0.27830591797828674,
0.20449328422546387,
0.026350360363721848
],
[
-0.22828331589698792,
0.2116570621728897,
0.01789049059152603
],
[
0.42136669158935547,
0.6953025460243225,
0.11013779789209366
],
[
0.38047274947166443,
0.7173879742622375,
0.09051854908466339
]
] | null |
[
[
0.11145299673080444,
-1.57697594165802,
-3.071690082550049
],
[
-1.57697594165802,
-18.212656021118164,
0.3790479898452759
],
[
-3.071690082550049,
0.3790479898452759,
14.940723419189453
]
] | true | null | null | -57.736473 | null | 1.342951 | 3.427612 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:16:29 |
7056089481143991514057269249783949821668650752205131750951160982092740490525195889445667068810537903253321700575911990459511728288556105384512881225889374
|
PO_7056089481143991514057269
|
{"materials-project-id": "mp-1179605", "hash": "12265661922494233890476901655254622092759086175030227421670766003204419637840772962315132130972685476296488861239772121144343121818478291992601179885718836", "id": "MD_1226566192249423389047690"}
|
MD_1226566192249423389047690
| null |
[
"Sb_iter0_T930_1_mp-1179605_elastic_B222_dist03_2_7"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3266412165147785938395389752209722092775302326751429055271945082067212107217480002049533754101190340059655767360308034904042846090289837520400429486355680
|
CO_3266412165147785938395389
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb47
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 47 |
[
[
4.385953903198242,
-7.5966949462890625,
0
],
[
4.385953903198242,
7.5966949462890625,
0
],
[
0,
0,
23.146169662475586
]
] |
[
[
2.3398139476776123,
-1.2443749904632568,
12.393380165100098
],
[
4.4066362380981445,
2.590625047683716,
0.8865860104560852
],
[
4.264804840087891,
2.7023730278015137,
12.453640937805176
],
[
4.5874152183532715,
-4.785252094268799,
0.8566679954528809
],
[
4.552667140960693,
-4.969669818878174,
12.435693740844727
],
[
6.7427802085876465,
-1.052224040031433,
0.9026989936828613
],
[
6.695130825042725,
-1.1798779964447021,
12.434722900390625
],
[
4.385775089263916,
7.532803058624268,
3.383229970932007
],
[
4.367834091186523,
7.563461780548096,
14.64930534362793
],
[
2.2327139377593994,
3.6459689140319824,
3.1282799243927
],
[
6.533463001251221,
-3.7178690433502197,
14.72812271118164
],
[
2.2939670085906982,
-3.5325100421905518,
3.1378190517425537
],
[
2.2529470920562744,
-3.8545889854431152,
14.71615219116211
],
[
4.40468692779541,
-0.00022600000374950469,
3.2185819149017334
],
[
4.581977844238281,
-0.08397399634122849,
14.632118225097656
],
[
2.179049015045166,
1.2817180156707764,
4.851687908172607
],
[
2.308773994445801,
1.1915559768676758,
16.02826499938965
],
[
4.530299186706543,
4.998295783996582,
4.748476028442383
],
[
4.429601192474365,
4.991237163543701,
16.31689453125
],
[
4.685592174530029,
-2.549670934677124,
4.866856098175049
],
[
4.276501178741455,
-2.4674429893493652,
16.32834815979004
],
[
6.633652210235596,
1.3967920541763306,
4.753492832183838
],
[
6.656067848205566,
1.3151789903640747,
16.399831771850586
],
[
2.2263529300689697,
-1.1515740156173706,
6.997297763824463
],
[
2.1300981044769287,
-1.0502879619598389,
18.68221092224121
],
[
4.489750862121582,
2.6580920219421387,
6.995819091796875
],
[
4.566549777984619,
2.6400089263916016,
18.679452896118164
],
[
4.4808759689331055,
-4.975819110870361,
6.949337959289551
],
[
4.472607135772705,
-4.793702125549316,
18.578264236450195
],
[
6.633036136627197,
-1.0261800289154053,
7.056783199310303
],
[
6.743748188018799,
-1.1435439586639404,
18.64748191833496
],
[
0.13333800435066223,
0.15794600546360016,
8.569964408874512
],
[
4.476408004760742,
-7.357170104980469,
20.244197845458984
],
[
2.345676898956299,
3.876523971557617,
8.523737907409668
],
[
6.702661991119385,
-3.577631950378418,
20.934289932250977
],
[
2.302546977996826,
-3.7313010692596436,
8.580618858337402
],
[
2.2630999088287354,
-3.531977891921997,
20.16949462890625
],
[
4.540885925292969,
0.25694799423217773,
8.566189765930176
],
[
4.539234161376953,
0.12885700166225433,
20.028770446777344
],
[
2.3159399032592773,
1.3517639636993408,
10.773608207702637
],
[
2.3114659786224365,
1.4512670040130615,
22.291881561279297
],
[
4.563432216644287,
5.11745023727417,
10.684798240661621
],
[
4.445919990539551,
5.0637311935424805,
22.515483856201172
],
[
4.549958229064941,
-2.4458250999450684,
10.864563941955566
],
[
4.623133182525635,
-2.3668370246887207,
22.4188232421875
],
[
6.54918909072876,
1.5302109718322754,
11.07375431060791
],
[
6.8036651611328125,
1.460785984992981,
22.450883865356445
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3722226835069880115507523732580645576693484717398276368425188043950203497071288225550000985865945406641094766027542343485320391519325624558520240769118612
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.14772993326187134,
0.1602138876914978,
-0.18810805678367615
],
[
0.4565349221229553,
-0.23127400875091553,
-0.1315179467201233
],
[
0.35953861474990845,
0.17334266006946564,
-0.03942279890179634
],
[
-0.07686726003885269,
-0.5411312580108643,
-0.23529067635536194
],
[
-0.11059977114200592,
0.016508739441633224,
-0.11824209988117218
],
[
-0.034176070243120193,
0.013418460264801979,
-0.13095423579216003
],
[
0.2017754465341568,
0.06977394223213196,
-0.4751139283180237
],
[
0.08182687312364578,
0.3281444013118744,
-0.4481066167354584
],
[
0.32848259806632996,
-0.06528948992490768,
0.44960930943489075
],
[
0.2882845103740692,
0.48851096630096436,
0.3533826768398285
],
[
0.048271261155605316,
-0.05809447914361954,
0.34602418541908264
],
[
0.51824951171875,
-0.5020155906677246,
0.17894788086414337
],
[
-0.14542752504348755,
0.31305402517318726,
0.01585501991212368
],
[
0.23242026567459106,
-0.020152049139142036,
0.37289419770240784
],
[
-0.2216176837682724,
0.3109678626060486,
0.1258438676595688
],
[
0.3307030498981476,
-0.18463213741779327,
-0.26757583022117615
],
[
-0.2463846057653427,
0.2122747004032135,
0.17991098761558533
],
[
-0.4292236268520355,
0.11765384674072266,
0.19882111251354218
],
[
-0.03554530069231987,
0.2854950428009033,
-0.3329004943370819
],
[
-0.5555649995803833,
0.36237213015556335,
-0.6255686283111572
],
[
0.29954367876052856,
-0.15364520251750946,
-0.14759187400341034
],
[
-0.25072622299194336,
0.039876289665699005,
-0.4167082905769348
],
[
0.14442859590053558,
-0.13324132561683655,
0.3212518095970154
],
[
0.28021153807640076,
-0.14036011695861816,
0.30003347992897034
],
[
0.4784059226512909,
0.024654259905219078,
-0.4934820830821991
],
[
0.10662858933210373,
0.10050375759601593,
-0.09458962827920914
],
[
-0.30147314071655273,
0.38444244861602783,
-0.21443898975849152
],
[
0.11626646667718887,
0.08671408891677856,
0.2816545069217682
],
[
0.057366691529750824,
-0.2714413106441498,
0.4229094386100769
],
[
0.27010735869407654,
-0.39284461736679077,
-0.04940196871757507
],
[
0.14923864603042603,
-0.23692499101161957,
0.13510681688785553
],
[
-0.10996270179748535,
-0.1364905834197998,
0.0032392600551247597
],
[
-0.575376033782959,
0.2700760066509247,
-0.3411208689212799
],
[
-0.35470032691955566,
0.30580079555511475,
0.006347400136291981
],
[
0.15831619501113892,
-0.22414372861385345,
-1.6303989887237549
],
[
0.01361398957669735,
0.21243460476398468,
-0.11521241813898087
],
[
0.23355336487293243,
-0.5508968830108643,
-0.09092225879430771
],
[
-0.37873366475105286,
-0.5559887886047363,
0.19042004644870758
],
[
-0.06975661218166351,
-0.11443299800157547,
0.2938089370727539
],
[
-0.3050013482570648,
-0.217116117477417,
0.27748236060142517
],
[
-0.0911429226398468,
-0.1999039351940155,
0.6181151866912842
],
[
-0.2604946196079254,
0.14689357578754425,
0.6258082985877991
],
[
0.51651930809021,
0.6177144050598145,
0.387778103351593
],
[
-0.11423908919095993,
-0.06766612827777863,
0.0036286599934101105
],
[
-0.6088997721672058,
0.5228859782218933,
0.4365059733390808
],
[
0.16714665293693542,
-0.5029187202453613,
-0.30848678946495056
],
[
-0.41375696659088135,
-0.06316214799880981,
0.3697631359100342
]
] | null |
[
[
-5.570794105529785,
-1.2310659885406494,
-2.1375980377197266
],
[
-1.2310659885406494,
-7.0130181312561035,
-0.5751799941062927
],
[
-2.13759708404541,
-0.5751799941062927,
-6.677173137664795
]
] | true | null | null | -191.337219 | null | 0.507909 | 1.653332 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:17:19 |
5894747080928423991470425588188456365148496889843502134591108821553114674260202647537565881413881772311744612056378205233186514217944893076947906340053041
|
PO_5894747080928423991470425
|
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
|
MD_1175204308310345149590984
| null |
[
"Sb_iter0_T232_0_mp-104_vacancies_Vac_0_51"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
32682909236368561520390574553420647186421739458477986422262420991783570802477062823147725229459067460059017132802127051107673067810011011091281603022110
|
CO_3268290923636856152039057
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
6.889286041259766,
0,
0
],
[
0,
6.889286041259766,
0
],
[
0,
0,
7.570643901824951
]
] |
[
[
0.10028699785470963,
0.11405999958515167,
7.5606560707092285
],
[
0.1202709972858429,
0.07937099784612656,
3.7842159271240234
],
[
0.009362000040709972,
3.78654408454895,
0.011455999687314034
],
[
0.02883799932897091,
3.7724719047546387,
3.797278881072998
],
[
3.762507915496826,
0.02457999996840954,
7.566143989562988
],
[
3.777132034301758,
0.059537000954151154,
3.7695751190185547
],
[
3.7743239402770996,
3.776909112930298,
0.0013279999839141965
],
[
3.737196922302246,
3.7500851154327393,
3.796178102493286
],
[
1.8874640464782715,
1.9053610563278198,
1.8876080513000488
],
[
1.8919769525527954,
1.8567270040512085,
5.680348873138428
],
[
1.9178919792175293,
5.628881931304932,
1.9031389951705933
],
[
1.945099949836731,
5.65376091003418,
5.673404216766357
],
[
5.65388822555542,
1.905526041984558,
1.8774689435958862
],
[
5.654815196990967,
1.9176629781723022,
5.6739959716796875
],
[
5.600978851318359,
5.5707621574401855,
1.8880170583724976
],
[
5.561830043792725,
5.6216230392456055,
5.694336891174316
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3959276155933441217292773110923176070516137064071174430469320137786219342558941596936328911522093840034419221477829993750870309513812640688756528260587755
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.8637969493865967,
1.6190826892852783,
0.1811448335647583
],
[
1.6269060373306274,
1.793906569480896,
-0.019670499488711357
],
[
1.2920420169830322,
-0.715203583240509,
-0.1826849728822708
],
[
1.0639088153839111,
-0.6739981174468994,
0.0241982601583004
],
[
-0.618375301361084,
1.2822645902633667,
0.2040417194366455
],
[
-0.5943864583969116,
1.0867868661880493,
-0.08626747876405716
],
[
-0.6988872289657593,
-0.7324712872505188,
0.008301040157675743
],
[
-0.507386326789856,
-0.5413882732391357,
-0.018207190558314323
],
[
0.7054753303527832,
0.6717244982719421,
0.026418540626764297
],
[
0.7237340211868286,
0.8879614472389221,
0.0018759600352495909
],
[
0.6870447993278503,
-1.1727763414382935,
-0.06924837082624435
],
[
0.44714054465293884,
-1.3680644035339355,
-0.011725449934601784
],
[
-1.2155506610870361,
0.7044904232025146,
0.16053329408168793
],
[
-1.2562726736068726,
0.7243832945823669,
-0.047732770442962646
],
[
-1.8791372776031494,
-1.623098373413086,
0.1290397197008133
],
[
-1.6400421857833862,
-1.9436997175216675,
-0.30002015829086304
]
] | null |
[
[
52.318153381347656,
-0.37146100401878357,
0.013725999742746353
],
[
-0.37146100401878357,
52.6744270324707,
0.27214300632476807
],
[
0.013725999742746353,
0.27214300632476807,
49.09130096435547
]
] | true | null | null | -55.890961 | null | 1.557005 | 2.560804 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:36:50 |
11146714623661268627759564317566786539376438781973484970745986812414787132649126544572281997816987132719760054254870470332281539749001222200235156098153560
|
PO_1114671462366126862775956
|
{"materials-project-id": "mp-7761", "hash": "2164565307674838913500201364138125731935387646625322538171597948934117019257957345082945067077887664336723459623435706766839422424665877210760925335522098", "id": "MD_2164565307674838913500201"}
|
MD_2164565307674838913500201
| null |
[
"Sb_iter0_T232_6_mp-7761_elastic_B222_dist03_3_14"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
3268986881145303584556672343750841769520383177507728939927011084824996784946148619428116009449494744946669689091870641403093663285272902828256269958262021
|
CO_3268986881145303584556672
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
6.889286041259766,
0,
0
],
[
0,
6.889286041259766,
0
],
[
0,
0,
6.889286041259766
]
] |
[
[
0.066600002348423,
0.07254800200462341,
0.059415001422166824
],
[
0.03520999848842621,
0.017340000718832016,
3.774822950363159
],
[
0.012225000187754631,
3.7889559268951416,
0.02982800081372261
],
[
0.00433199992403388,
3.785356044769287,
3.782447099685669
],
[
3.7781119346618652,
0.019272999837994576,
0.02172200009226799
],
[
3.786540985107422,
0.01677500084042549,
3.771778106689453
],
[
3.7809500694274902,
3.7821030616760254,
0.007211000192910433
],
[
3.7702720165252686,
3.775865077972412,
3.788041114807129
],
[
1.8844029903411865,
1.89205801486969,
1.8923219442367554
],
[
1.8921610116958618,
1.8769639730453491,
5.672109127044678
],
[
1.8976449966430664,
5.666100025177002,
1.9050450325012207
],
[
1.912276029586792,
5.659926891326904,
5.651947021484375
],
[
5.676669120788574,
1.89238703250885,
1.8930180072784424
],
[
5.6597580909729,
1.9001649618148804,
5.652341842651367
],
[
5.662324905395508,
5.648159980773926,
1.900015950202942
],
[
5.604384899139404,
5.62988805770874,
5.621801853179932
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13306148959191632008479997575939069561398048061670469628566395215765429940845108938079596538507673686852292683280206523569995062307554483844673876210330798
| 1 |
VASP
|
DFT-PBE
| null |
[
[
6.227225303649902,
5.8591227531433105,
6.2276787757873535
],
[
3.24457049369812,
3.3000495433807373,
-1.1200157403945923
],
[
3.411630153656006,
-1.2654533386230469,
3.157243251800537
],
[
1.117042064666748,
-1.188647985458374,
-1.0872551202774048
],
[
-1.242082118988037,
3.5295159816741943,
3.59773588180542
],
[
-1.1529574394226074,
1.1268693208694458,
-1.1688892841339111
],
[
-1.208601713180542,
-1.2523077726364136,
1.147500991821289
],
[
-0.3417869210243225,
-0.3698051869869232,
-0.41336339712142944
],
[
0.45829880237579346,
0.44095829129219055,
0.41984161734580994
],
[
1.2193113565444946,
1.4342693090438843,
-1.179898738861084
],
[
1.1945743560791016,
-1.1526952981948853,
1.0604337453842163
],
[
0.9245411157608032,
-3.4841742515563965,
-3.3313980102539062
],
[
-1.2041047811508179,
1.195597529411316,
1.2354627847671509
],
[
-3.3755276203155518,
1.3429679870605469,
-3.390153169631958
],
[
-3.3659651279449463,
-3.238842725753784,
1.2018789052963257
],
[
-5.906181335449219,
-6.277421474456787,
-6.356845378875732
]
] | null |
[
[
97.50753021240234,
4.235651969909668,
4.496522903442383
],
[
4.235651969909668,
97.37469482421875,
4.490281105041504
],
[
4.496522903442383,
4.490281105041504,
97.04136657714844
]
] | true | null | null | -44.668972 | null | 4.031158 | 10.709738 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:57:18 |
3265265701355410009293846899278086751844774838531149600694413423470881497121780835149808139898796292470727710821907127500056570214230400732603568900484736
|
PO_3265265701355410009293846
|
{"materials-project-id": "mp-7761", "hash": "2164565307674838913500201364138125731935387646625322538171597948934117019257957345082945067077887664336723459623435706766839422424665877210760925335522098", "id": "MD_2164565307674838913500201"}
|
MD_2164565307674838913500201
| null |
[
"Sb_iter0_T232_6_mp-7761_elastic_B222_dist03_7_14"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3283471527472053772635989017806718956726896675469031497008267407097228133972607451500989296043632484587086296191831791081301704975556133256130572527623838
|
CO_3283471527472053772635989
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
8.719467163085938,
0,
0
],
[
0,
8.719467163085938,
0
],
[
0,
0,
12.456381797790527
]
] |
[
[
0.010347999632358551,
0.013590999878942966,
12.450433731079102
],
[
0.01640000008046627,
0.007242000196129084,
4.790787220001221
],
[
8.715547561645508,
4.797222137451172,
0.002059000078588724
],
[
0.0014280000468716025,
4.794363021850586,
4.793705940246582
],
[
4.79258918762207,
8.718063354492188,
12.453607559204102
],
[
4.795403003692627,
0.006810999941080809,
4.7887749671936035
],
[
4.792667865753174,
4.7927727699279785,
0.0006890000076964498
],
[
4.7846479415893555,
4.786830902099609,
4.7936930656433105
],
[
8.71700668334961,
2.3947060108184814,
2.3944249153137207
],
[
8.717341423034668,
2.384398937225342,
7.188411235809326
],
[
0.009538000449538231,
7.173652172088623,
2.398401975631714
],
[
0.015306999906897545,
7.180065155029297,
7.18887996673584
],
[
4.793727874755859,
2.392087936401367,
2.391819953918457
],
[
4.793900966644287,
2.394376039505005,
7.186051845550537
],
[
4.7952561378479,
7.181728839874268,
2.394026041030884
],
[
4.786707878112793,
7.193882942199707,
7.193037033081055
],
[
2.3967299461364746,
8.718306541442871,
2.384355068206787
],
[
2.395859956741333,
8.713434219360352,
7.193164825439453
],
[
2.3892788887023926,
4.786953926086426,
2.396580934524536
],
[
2.4023070335388184,
4.782962799072266,
7.19121789932251
],
[
7.170107841491699,
0.008028999902307987,
2.3970229625701904
],
[
7.173843860626221,
0.013900999911129475,
7.189263820648193
],
[
7.184903144836426,
4.785553932189941,
2.394779920578003
],
[
7.181512832641602,
4.7954020500183105,
7.1834611892700195
],
[
2.387242078781128,
2.4020440578460693,
12.4531831741333
],
[
2.398231029510498,
2.3999109268188477,
4.784820079803467
],
[
2.3987579345703125,
7.1868791580200195,
0.0008650000090710819
],
[
2.3978030681610107,
7.18645715713501,
4.790406227111816
],
[
7.186769008636475,
2.397097110748291,
0.0010740000288933516
],
[
7.182741165161133,
2.3976149559020996,
4.793276786804199
],
[
7.177800178527832,
7.175613880157471,
12.455681800842285
],
[
7.178680896759033,
7.178430080413818,
4.789554119110107
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9379413176635804790259858069309690884131806514760697110642360565315165631918356982993034053387225441741465280174796629406789122134844464206250853590801422
| 1 |
VASP
|
DFT-PBE
| null |
[
[
10.232107162475586,
10.231672286987305,
-3.318122386932373
],
[
11.049856185913086,
11.075251579284668,
-0.22239427268505096
],
[
1.6071674823760986,
-0.7737038731575012,
-1.514209270477295
],
[
2.159525156021118,
-0.5386272668838501,
0.3041227459907532
],
[
-0.7230393886566162,
1.5817593336105347,
-1.4753074645996094
],
[
-0.5428760647773743,
2.1335415840148926,
0.30868664383888245
],
[
-0.7168701887130737,
-0.7091062068939209,
0.13162659108638763
],
[
-0.5603602528572083,
-0.5491154789924622,
0.2772464454174042
],
[
2.1783852577209473,
0.46708470582962036,
-0.2737818658351898
],
[
1.5582643747329712,
0.8419756293296814,
1.4683443307876587
],
[
10.91161823272705,
-10.848348617553711,
0.18542006611824036
],
[
10.104867935180664,
-10.162721633911133,
3.331911325454712
],
[
-0.5677074790000916,
0.5591661334037781,
-0.278290718793869
],
[
-0.7174766063690186,
0.72084641456604,
-0.12099357694387436
],
[
-0.5474410057067871,
-2.1732215881347656,
-0.28526920080184937
],
[
-0.6885866522789001,
-1.5866460800170898,
1.4536908864974976
],
[
0.505748987197876,
2.155984401702881,
-0.24313722550868988
],
[
0.735028862953186,
1.6071505546569824,
1.4757890701293945
],
[
0.5638346672058105,
-0.5683175325393677,
-0.2731335759162903
],
[
0.7082929015159607,
-0.7065182328224182,
-0.14591166377067566
],
[
-10.838361740112305,
10.910869598388672,
0.1837373524904251
],
[
-10.175475120544434,
10.070831298828125,
3.323208808898926
],
[
-2.1726975440979004,
-0.47683846950531006,
-0.2623753249645233
],
[
-1.518348217010498,
-0.7751504182815552,
1.4826788902282715
],
[
0.7113749384880066,
0.7172169089317322,
0.14154237508773804
],
[
0.5513880252838135,
0.5606324672698975,
0.26878678798675537
],
[
0.6947059035301208,
-1.5891646146774292,
-1.5159811973571777
],
[
0.5461468696594238,
-2.1377809047698975,
0.2801770269870758
],
[
-1.579534888267517,
0.7300934791564941,
-1.5038975477218628
],
[
-2.119732618331909,
0.49079635739326477,
0.29333171248435974
],
[
-10.239590644836426,
-10.222285270690918,
-3.314741611480713
],
[
-11.11034870147705,
-11.037444114685059,
-0.1627231389284134
]
] | null |
[
[
130.20416259765625,
0.316430002450943,
-0.02245599962770939
],
[
0.316430002450943,
129.76837158203125,
0.028144000098109245
],
[
-0.02245599962770939,
0.028144000098109245,
88.01240539550781
]
] | true | null | null | -95.567162 | null | 5.150238 | 15.661785 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:21:10 |
8582720780601059572268875566176875652943429477686430368519422121032876740194265857478760334563879445899546664178943242309551551111684087565750667913009261
|
PO_8582720780601059572268875
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T232_11_mp-10630_elastic_B222_dist03_4_14"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3307022387690405722015909024713868145416447023782448776583812770580769783672706998603781629738778023454651241329964040061537563221207670179901250197809478
|
CO_3307022387690405722015909
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
8.719467163085938,
2.615839958190918,
0
],
[
0,
8.719467163085938,
0
],
[
0,
0,
8.719467163085938
]
] |
[
[
0.25069499015808105,
0.09223300218582153,
0.05869600176811218
],
[
0.25499600172042847,
8.76931095123291,
4.78962516784668
],
[
0.27527299523353577,
4.822892189025879,
0.022986000403761864
],
[
0.27089300751686096,
4.826129913330078,
4.791943073272705
],
[
4.784329891204834,
8.777396202087402,
0.05762999877333641
],
[
4.786322116851807,
8.736671447753906,
4.7874321937561035
],
[
4.784698009490967,
4.788859844207764,
0.01608400046825409
],
[
4.785789966583252,
4.786827087402344,
4.789059162139893
],
[
0.26086801290512085,
2.432739019393921,
2.3951330184936523
],
[
0.2573949992656708,
2.4276089668273926,
7.169726848602295
],
[
0.11407600343227386,
7.252552032470703,
2.3960120677948
],
[
0.1281059980392456,
7.213058948516846,
7.124755859375
],
[
4.789275169372559,
2.396260976791382,
2.397005081176758
],
[
4.7857232093811035,
2.3967719078063965,
7.169857978820801
],
[
4.785693168640137,
7.17022180557251,
2.398185968399048
],
[
4.779367923736572,
7.130054950714111,
7.1283979415893555
],
[
2.4022181034088135,
8.733925819396973,
2.3954660892486572
],
[
2.406033992767334,
8.776124954223633,
7.1286211013793945
],
[
2.3961169719696045,
4.787993907928467,
2.3983919620513916
],
[
2.403325080871582,
4.78707218170166,
7.171302795410156
],
[
7.0703959465026855,
8.652056694030762,
2.395612955093384
],
[
7.059016227722168,
8.69463062286377,
7.1251091957092285
],
[
6.924376010894775,
4.751874923706055,
2.3952701091766357
],
[
6.926919937133789,
4.757071018218994,
7.167969226837158
],
[
2.399925947189331,
2.399872064590454,
0.014967000111937523
],
[
2.399569034576416,
2.399656057357788,
4.786508083343506
],
[
2.4034368991851807,
7.128302097320557,
0.058469001203775406
],
[
2.4020490646362305,
7.171136856079102,
4.7878642082214355
],
[
6.910614013671875,
2.365968942642212,
0.022979000583291054
],
[
6.915929794311523,
2.362307071685791,
4.79171085357666
],
[
6.935743808746338,
7.094779014587402,
0.059918999671936035
],
[
6.9328107833862305,
7.135892868041992,
4.7892937660217285
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2811570470432428930061926560075387936636576489029541000980425149951815545844263668978197710835932907820463307701886859554458758672135186931983745615524729
| 1 |
VASP
|
DFT-PBE
| null |
[
[
15.800558090209961,
10.14549446105957,
8.119292259216309
],
[
16.505945205688477,
5.276996612548828,
-0.4095085859298706
],
[
19.063369750976562,
2.0215015411376953,
3.2597780227661133
],
[
19.576457977294922,
2.2143075466156006,
-0.11332026869058609
],
[
-1.7405414581298828,
7.473036766052246,
7.2511725425720215
],
[
-1.5911502838134766,
2.8875961303710938,
-0.5257192850112915
],
[
-1.9124302864074707,
-0.48276180028915405,
2.9589009284973145
],
[
-0.7477009892463684,
-0.5317525267601013,
-0.4254952371120453
],
[
18.121492385864258,
2.7192509174346924,
0.13447687029838562
],
[
17.237741470336914,
2.734687328338623,
-2.926692247390747
],
[
11.075854301452637,
6.119194984436035,
0.20947213470935822
],
[
12.67988395690918,
1.352712631225586,
-7.8040337562561035
],
[
-0.549646258354187,
0.22678406536579132,
0.41909483075141907
],
[
-1.7329306602478027,
0.27415838837623596,
-3.082801342010498
],
[
-1.6647121906280518,
-2.63350248336792,
0.5406758785247803
],
[
-2.505204439163208,
-7.3824639320373535,
-7.6047282218933105
],
[
1.6456735134124756,
2.6295905113220215,
0.5549333095550537
],
[
2.5325517654418945,
7.379643440246582,
-7.584150791168213
],
[
0.5481992363929749,
-0.22520193457603455,
0.41980621218681335
],
[
1.7011421918869019,
-0.26098889112472534,
-3.089571714401245
],
[
-11.062304496765137,
-6.096793174743652,
0.21210764348506927
],
[
-12.688370704650879,
-1.402044415473938,
-7.775402545928955
],
[
-18.1199951171875,
-2.7183151245117188,
0.13857108354568481
],
[
-17.24646759033203,
-2.7028160095214844,
-2.945197343826294
],
[
1.9367784261703491,
0.46904218196868896,
2.9625048637390137
],
[
0.7459561228752136,
0.5312336683273315,
-0.4206068813800812
],
[
1.7278847694396973,
-7.463328838348389,
7.223320484161377
],
[
1.5956062078475952,
-2.89363956451416,
-0.5327028036117554
],
[
-19.03853416442871,
-2.014622688293457,
3.292126417160034
],
[
-19.5419979095459,
-2.1860969066619873,
-0.1264003962278366
],
[
-15.810867309570312,
-10.160879135131836,
8.067292213439941
],
[
-16.542240142822266,
-5.300172805786133,
-0.39743030071258545
]
] | null |
[
[
452.07977294921875,
67.83391571044922,
0.05630600079894066
],
[
67.83391571044922,
200.4658966064453,
0.0500670000910759
],
[
0.05630600079894066,
0.0500670000910759,
180.18797302246094
]
] | true | null | null | -50.381485 | null | 11.082221 | 20.457556 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:26:12 |
13393659782242579064472875460526607173195194218452668831170295384780836601333668528282715243310923220093470313804559716763052616880025282120790072510672760
|
PO_1339365978224257906447287
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T232_11_mp-10630_elastic_B222_dist03_6_9"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3308969246816349234810753901136781764521376070310789035675076539378192486701352788860378739603118475694124312397000827696942811102407942250884752247142707
|
CO_3308969246816349234810753
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
6.519766807556152,
0,
0
],
[
0,
8.695035934448242,
0
],
[
-2.613281011581421,
0,
8.440081596374512
]
] |
[
[
2.1828110218048096,
1.3291679620742798,
1.8757319450378418
],
[
1.0117679834365845,
1.316243052482605,
6.214583873748779
],
[
1.9023499488830566,
5.799209117889404,
1.8000730276107788
],
[
0.7449849843978882,
5.6737751960754395,
6.0295491218566895
],
[
5.143721103668213,
0.8632180094718933,
2.1340761184692383
],
[
3.947010040283203,
0.7631750106811523,
6.086501121520996
],
[
5.051567077636719,
5.237339019775391,
1.9020800590515137
],
[
3.6573901176452637,
5.193714141845703,
6.3138017654418945
],
[
4.816658973693848,
3.056351900100708,
3.985630989074707
],
[
3.5126490592956543,
2.899703025817871,
8.184187889099121
],
[
4.719717979431152,
7.216282844543457,
4.037838935852051
],
[
3.4966790676116943,
7.48479700088501,
8.240045547485352
],
[
1.367164969444275,
3.4409899711608887,
4.121382236480713
],
[
0.10210999846458435,
3.3603439331054688,
8.285650253295898
],
[
1.1457300186157227,
7.952624797821045,
4.139869213104248
],
[
-0.06995200365781784,
7.973343849182129,
8.346179008483887
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4282900273580506120241671305915000371572045267231970262332779970765141294534732360405186197008424294678725802618699185312364977981427959454702572119222536
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.1513780951499939,
0.13737213611602783,
0.17923463881015778
],
[
-0.022638939321041107,
0.29402607679367065,
-0.25198546051979065
],
[
0.403251975774765,
-0.4199398159980774,
0.1962766945362091
],
[
0.25860652327537537,
-0.10435377061367035,
0.0602472685277462
],
[
-0.2128574103116989,
-0.15416158735752106,
-0.09426604211330414
],
[
-0.11218775063753128,
0.38371431827545166,
0.24470831453800201
],
[
-0.2745024561882019,
-0.2694050073623657,
0.01413687039166689
],
[
-0.06488508731126785,
0.1650669276714325,
0.10835006088018417
],
[
0.37407198548316956,
0.37130382657051086,
0.04762348160147667
],
[
0.30377301573753357,
0.10474085807800293,
0.07834102213382721
],
[
0.15275788307189941,
0.2340119332075119,
-0.22192780673503876
],
[
0.08034033328294754,
-0.25863516330718994,
-0.11373434960842133
],
[
-0.4554017186164856,
0.22235572338104248,
0.0946253314614296
],
[
-0.4635436534881592,
0.6410520672798157,
0.20381392538547516
],
[
-0.07083460688591003,
-0.7012559175491333,
-0.3155663013458252
],
[
-0.047313470393419266,
-0.6457302570343018,
-0.22974678874015808
]
] | null |
[
[
-2.4106860160827637,
-0.02571200020611286,
4.069382190704346
],
[
-0.02571200020611286,
5.527665138244629,
0.6933249831199646
],
[
4.069382190704346,
0.6933249831199646,
6.632760047912598
]
] | true | null | null | -63.913628 | null | 0.450149 | 0.816921 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:35:14 |
12828967122565603308616203269461475874789148239348172577760862489506309788625923964085110111814200862846617045372420078624498283200170423044586456443458802
|
PO_1282896712256560330861620
|
{"materials-project-id": "mp-1179605", "temperature": 232, "hash": "5600237606314913062759184532041184930148928668298642204251091897050525900215824123586006219231748798570857753141392568500671646775355614525344529379511568", "id": "MD_5600237606314913062759184"}
|
MD_5600237606314913062759184
| null |
[
"Sb_iter2_1_mp-1179605_elastic_B222_dist03_8_232_5"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
330922402206780469842001941258627227164137581142876719716523116565488051968169882942422007169473936577970339896469800275508682311622795530959147924621484
|
CO_3309224022067804698420019
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
9.581831932067871,
0,
0
],
[
0,
9.581831932067871,
0
],
[
0,
0,
6.707282066345215
]
] |
[
[
0.0923369973897934,
9.47474479675293,
1.0329209566116333
],
[
0.13796600699424744,
0.09489499777555466,
4.420004844665527
],
[
9.552214622497559,
4.918115139007568,
1.1407610177993774
],
[
9.421231269836426,
4.818492889404297,
4.571850776672363
],
[
4.8861589431762695,
0.1608009934425354,
1.1954989433288574
],
[
4.88730001449585,
0.10520400106906891,
4.199611186981201
],
[
4.650101184844971,
4.761289119720459,
0.9117339849472046
],
[
4.731929779052734,
4.67931604385376,
4.572722911834717
],
[
9.472665786743164,
2.6181299686431885,
2.7996129989624023
],
[
0.06607499718666077,
2.3945860862731934,
6.176924228668213
],
[
0.10718800127506256,
7.264197826385498,
2.7019879817962646
],
[
9.455245971679688,
7.1262102127075195,
6.189883232116699
],
[
4.915958881378174,
2.552495002746582,
2.777129888534546
],
[
4.8447370529174805,
2.253818988800049,
6.202357769012451
],
[
4.70513916015625,
7.205546855926514,
2.9540209770202637
],
[
4.943103790283203,
7.2345709800720215,
6.009644985198975
],
[
2.472064971923828,
9.355671882629395,
2.9815680980682373
],
[
2.5395588874816895,
9.474045753479004,
6.118390083312988
],
[
2.3863840103149414,
4.636437892913818,
2.3995299339294434
],
[
2.25510311126709,
4.704065799713135,
6.028893947601318
],
[
7.2391510009765625,
0.10198800265789032,
2.6336820125579834
],
[
7.4443840980529785,
0.0958779975771904,
6.175038814544678
],
[
6.859260082244873,
5.0229878425598145,
2.8731250762939453
],
[
7.064369201660156,
5.0044660568237305,
6.230757236480713
],
[
2.3453829288482666,
2.0043370723724365,
1.1553030014038086
],
[
2.480984926223755,
2.2391109466552734,
4.4417901039123535
],
[
2.458390951156616,
7.003379821777344,
0.8340169787406921
],
[
2.223675012588501,
6.87815523147583,
4.415383815765381
],
[
7.171445846557617,
2.4725630283355713,
1.2198669910430908
],
[
7.30404806137085,
2.4329609870910645,
4.476970195770264
],
[
6.93728494644165,
7.411681175231934,
1.0847079753875732
],
[
7.258458137512207,
7.227345943450928,
4.056282997131348
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11841847404466468019107438677490951580897507618432542364219260764882070271272112021655117509605188129125142831524666353609082301955719871536619458936137731
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.7707878947257996,
1.0239343643188477,
0.9127675890922546
],
[
-0.8079351782798767,
-0.3209512233734131,
-0.057657480239868164
],
[
-1.5890401601791382,
-0.8056738376617432,
0.36587023735046387
],
[
-0.013377569615840912,
-0.145483136177063,
-1.376000165939331
],
[
-1.2335280179977417,
-1.7303627729415894,
-1.0142592191696167
],
[
0.9129692912101746,
0.005491329822689295,
2.7397546768188477
],
[
0.7256560325622559,
0.22129519283771515,
0.7112182974815369
],
[
-0.8175049424171448,
0.30380719900131226,
-0.3291464149951935
],
[
1.5330287218093872,
-1.0062432289123535,
-0.26221922039985657
],
[
-0.21578292548656464,
0.47123366594314575,
0.3671925663948059
],
[
-0.2837277054786682,
-0.6209210157394409,
0.019358670338988304
],
[
-0.4033806025981903,
1.200160264968872,
-1.0907161235809326
],
[
-1.3232295513153076,
0.17385481297969818,
0.23892776668071747
],
[
-0.0210903100669384,
0.7129369974136353,
-0.9897148013114929
],
[
-1.455130696296692,
-1.031503677368164,
-1.5067623853683472
],
[
-1.0580590963363647,
0.9033921360969543,
-0.8101865649223328
],
[
-0.467365026473999,
-0.1625325232744217,
-1.8019187450408936
],
[
0.20147134363651276,
-1.0224412679672241,
-0.5222113132476807
],
[
-0.007020070217549801,
-0.2682146728038788,
2.9172310829162598
],
[
0.19941365718841553,
-2.191462516784668,
-0.234474316239357
],
[
1.7215672731399536,
0.4294603168964386,
1.62722909450531
],
[
-1.7028772830963135,
-0.28490641713142395,
-1.6905393600463867
],
[
1.2623553276062012,
-2.760511875152588,
-1.998060703277588
],
[
0.8352903127670288,
-0.9770046472549438,
-0.3400244414806366
],
[
0.24639880657196045,
1.333578109741211,
0.606228232383728
],
[
-0.40760767459869385,
1.21780264377594,
-0.3023856282234192
],
[
0.5230182409286499,
1.7635176181793213,
1.360137701034546
],
[
0.7498279809951782,
0.7142713665962219,
-0.35518285632133484
],
[
0.9142130613327026,
1.127530813217163,
-1.7844349145889282
],
[
-0.9681295156478882,
0.32016074657440186,
0.9365800023078918
],
[
1.1858062744140625,
-1.0881457328796387,
-0.2395636886358261
],
[
0.9929914474487305,
2.493945360183716,
3.902858257293701
]
] | null |
[
[
188.26251220703125,
2.525489091873169,
1.6753920316696167
],
[
2.525489091873169,
193.69046020507812,
-0.7724400162696838
],
[
1.6753920316696167,
-0.772441029548645,
199.79330444335938
]
] | true | null | null | -93.303169 | null | 1.82577 | 4.736887 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:15:17 |
9560849649630216116430775382373317285832595609082034728067774908641553189622090471136153885248061948328985194256781484247422556561838179537128965181137198
|
PO_9560849649630216116430775
|
{"materials-project-id": "mp-10630", "temperature": 930, "hash": "3072275598411872336810647805393279604353117325645403798034065956620762312800858671525156252938439413501986464715767014346282152446902643042754645244534765", "id": "MD_3072275598411872336810647"}
|
MD_3072275598411872336810647
| null |
[
"Sb_iter2_11_mp-10630_elastic_B222_dist03_5_930_0"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3325784894523546722730147911324548866951619114086565201294742825148272896994616107540638686488053626043276350366338107513777601306264960623166837558850714
|
CO_3325784894523546722730147
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
8.066999435424805,
0,
0
],
[
0,
6.205383777618408,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
0,
0,
0
],
[
0,
0,
3.102691888809204
],
[
0,
3.102691888809204,
0
],
[
0,
3.102691888809204,
3.102691888809204
],
[
3.102691888809204,
0,
0
],
[
3.102691888809204,
0,
3.102691888809204
],
[
3.102691888809204,
3.102691888809204,
0
],
[
3.102691888809204,
3.102691888809204,
3.102691888809204
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12180170537265559180891307211505891640459115782525469046203466116593604345173284067841216505236356132404020827302607191260470013423171467771856957112864248
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.7238821387290955,
1.8999999440438842e-7,
-2.0999999605919584e-7
],
[
0.7238820791244507,
-9.000000034120603e-8,
2.399999914359796e-7
],
[
0.7238824963569641,
-7.999999951380232e-8,
3.4999999343199306e-7
],
[
0.7238821387290955,
1.0000000116860974e-7,
-3.4999999343199306e-7
],
[
-0.7238677144050598,
9.99999993922529e-9,
5.499999815583578e-7
],
[
-0.7238675355911255,
2.399999914359796e-7,
4.899999908047903e-7
],
[
-0.723867654800415,
1.3999999737279722e-7,
6.000000212225132e-7
],
[
-0.7238675951957703,
-4.0000000467443897e-7,
2.900000026784255e-7
]
] | null |
[
[
-11.557929992675781,
0,
0
],
[
0,
0.3847239911556244,
0
],
[
0,
0,
0.3847239911556244
]
] | true | null | null | -31.456915 | null | 0.723875 | 0.723882 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:16:43 |
12865627098469943417687155473033890223750006634126716736149325002984399723305296663770571362762275100144754852452337839365847870482237280467271474029879081
|
PO_1286562709846994341768715
|
{"materials-project-id": "mp-133", "hash": "1531921544206064124007380567577226770532996707798244072992707761808477953927453709011479087869652669633370820609163606794407949159849602282969049486806577", "id": "MD_1531921544206064124007380"}
|
MD_1531921544206064124007380
| null |
[
"Sb_iter0_T232_2_mp-133_elastic_B222_dist03_0_7",
"Sb_iter0_T930_2_mp-133_elastic_B222_dist03_0_5"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3330000727226183161114713694112221936197901447567284490755888342458474776259370686848700903422041646701838759121729992344759249708961627087652970750387015
|
CO_3330000727226183161114713
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
8.066999435424805,
0,
0
],
[
0,
6.205383777618408,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
0,
0,
0
],
[
0,
0,
3.102691888809204
],
[
0,
3.102691888809204,
0
],
[
0,
3.102691888809204,
3.102691888809204
],
[
3.102691888809204,
0,
0
],
[
3.102691888809204,
0,
3.102691888809204
],
[
3.102691888809204,
3.102691888809204,
0
],
[
3.102691888809204,
3.102691888809204,
3.102691888809204
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12180170537265559180891307211505891640459115782525469046203466116593604345173284067841216505236356132404020827302607191260470013423171467771856957112864248
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.7238764762878418,
1.0000000116860974e-7,
-1.999999987845058e-8
],
[
0.7238765954971313,
1.999999987845058e-8,
-9.000000034120603e-8
],
[
0.7238765954971313,
-2.999999892949745e-8,
9.000000034120603e-8
],
[
0.7238765954971313,
-6.999999868639861e-8,
2.999999892949745e-8
],
[
-0.7238617539405823,
1.999999987845058e-8,
5.499999815583578e-7
],
[
-0.723861813545227,
3.999999975690116e-8,
5.399999736255268e-7
],
[
-0.7238617539405823,
-7.999999951380232e-8,
4.400000079840538e-7
],
[
-0.723861813545227,
9.99999993922529e-9,
4.3000000005122274e-7
]
] | null |
[
[
-11.557859420776367,
0,
0
],
[
0,
0.3844990134239197,
0
],
[
0,
0,
0.38449999690055847
]
] | true | null | null | -31.456915 | null | 0.723869 | 0.723877 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:16:43 |
7845846848300783555972588326261608133135525306714907413941780126619550625078640620252829271041480774029520656332996638245117017508348063272661224220007978
|
PO_7845846848300783555972588
|
{"materials-project-id": "mp-133", "hash": "1531921544206064124007380567577226770532996707798244072992707761808477953927453709011479087869652669633370820609163606794407949159849602282969049486806577", "id": "MD_1531921544206064124007380"}
|
MD_1531921544206064124007380
| null |
[
"Sb_iter0_T232_2_mp-133_elastic_B222_dist03_0_7",
"Sb_iter0_T930_2_mp-133_elastic_B222_dist03_0_5"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3330000727226183161114713694112221936197901447567284490755888342458474776259370686848700903422041646701838759121729992344759249708961627087652970750387015
|
CO_3330000727226183161114713
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
5.646899223327637,
0,
0
],
[
0,
5.646899223327637,
0
],
[
0,
0,
5.646899223327637
]
] |
[
[
0.07971899956464767,
0.10899099707603455,
0.04635800048708916
],
[
0.13022199273109436,
0.035843998193740845,
3.0201969146728516
],
[
0.027809999883174896,
3.0772500038146973,
0.10756299644708633
],
[
0.05387299880385399,
3.0392138957977295,
3.0525600910186768
],
[
3.040808916091919,
0.037606000900268555,
0.05422699823975563
],
[
3.077378988265991,
0.09718400239944458,
3.0005760192871094
],
[
3.0323779582977295,
3.0277669429779053,
0.08072900027036667
],
[
2.968579053878784,
2.9869120121002197,
3.048557996749878
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10312555725288729291554151315572490743905702000133820591592774397256096900864881994591712872795812631543738442663406033521669747016852848254328294646359452
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.544015645980835,
1.7486010789871216,
1.5851927995681763
],
[
1.2577824592590332,
1.8213164806365967,
-1.5923786163330078
],
[
1.9899696111679077,
-1.6866233348846436,
1.3619401454925537
],
[
0.9739841222763062,
-1.889112114906311,
-1.3288310766220093
],
[
-1.5793331861495972,
1.7004437446594238,
1.3310883045196533
],
[
-1.2354159355163574,
0.8009814023971558,
-1.3384901285171509
],
[
-1.9436267614364624,
-1.7210910320281982,
1.4989515542984009
],
[
-1.0073697566986084,
-0.7744837403297424,
-1.5174612998962402
]
] | null |
[
[
38.66317367553711,
0.27621498703956604,
0.06874799728393555
],
[
0.27621498703956604,
38.83636474609375,
-0.0122060002759099
],
[
0.06874799728393555,
-0.0122060002759099,
38.55405044555664
]
] | true | null | null | -27.139341 | null | 2.579823 | 2.997782 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:53:06 |
12215990745527129013149399458751519478787163494205946524299504465740516021849994666965912956552848620395039132658396918309246731325854135787596293314600110
|
PO_1221599074552712901314939
|
{"materials-project-id": "mp-133", "hash": "1531921544206064124007380567577226770532996707798244072992707761808477953927453709011479087869652669633370820609163606794407949159849602282969049486806577", "id": "MD_1531921544206064124007380"}
|
MD_1531921544206064124007380
| null |
[
"Sb_iter0_T930_2_mp-133_elastic_B222_dist03_7_14",
"Sb_iter0_T930_2_mp-133_elastic_B222_dist03_11_7"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3340598249068666941357329362083897403051423096239557042216659669478986981045453833845634596769911906283506244432050283050670713770050771604761838160772968
|
CO_3340598249068666941357329
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
5.646899223327637,
0,
0
],
[
0,
5.646899223327637,
0
],
[
0,
0,
5.646899223327637
]
] |
[
[
0.07971899956464767,
0.10899099707603455,
0.04635800048708916
],
[
0.13022199273109436,
0.035843998193740845,
3.0201969146728516
],
[
0.027809999883174896,
3.0772500038146973,
0.10756299644708633
],
[
0.05387299880385399,
3.0392138957977295,
3.0525600910186768
],
[
3.040808916091919,
0.037606000900268555,
0.05422699823975563
],
[
3.077378988265991,
0.09718400239944458,
3.0005760192871094
],
[
3.0323779582977295,
3.0277669429779053,
0.08072900027036667
],
[
2.968579053878784,
2.9869120121002197,
3.048557996749878
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10312555725288729291554151315572490743905702000133820591592774397256096900864881994591712872795812631543738442663406033521669747016852848254328294646359452
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.5440095663070679,
1.7485960721969604,
1.585184931755066
],
[
1.257777452468872,
1.8213119506835938,
-1.5923724174499512
],
[
1.9899638891220093,
-1.6866183280944824,
1.3619344234466553
],
[
0.9739787578582764,
-1.889107346534729,
-1.3288241624832153
],
[
-1.579328179359436,
1.7004382610321045,
1.331081509590149
],
[
-1.235410213470459,
0.8009781241416931,
-1.3384852409362793
],
[
-1.9436215162277222,
-1.7210853099822998,
1.4989449977874756
],
[
-1.00736403465271,
-0.7744802832603455,
-1.5174545049667358
]
] | null |
[
[
38.66319274902344,
0.2762160003185272,
0.06874799728393555
],
[
0.2762160003185272,
38.83641052246094,
-0.0122060002759099
],
[
0.06874799728393555,
-0.0122060002759099,
38.55406188964844
]
] | true | null | null | -27.139341 | null | 2.579814 | 2.997772 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:53:06 |
12223752017565143479950549359357947749609593393927482328987716723674646162553841139139772465203398462644719879119758193564593695468157964497145935774510650
|
PO_1222375201756514347995054
|
{"materials-project-id": "mp-133", "hash": "1531921544206064124007380567577226770532996707798244072992707761808477953927453709011479087869652669633370820609163606794407949159849602282969049486806577", "id": "MD_1531921544206064124007380"}
|
MD_1531921544206064124007380
| null |
[
"Sb_iter0_T930_2_mp-133_elastic_B222_dist03_7_14",
"Sb_iter0_T930_2_mp-133_elastic_B222_dist03_11_7"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3340598249068666941357329362083897403051423096239557042216659669478986981045453833845634596769911906283506244432050283050670713770050771604761838160772968
|
CO_3340598249068666941357329
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
8.719467163085938,
0,
0
],
[
0,
9.581831932067871,
0
],
[
0,
0,
9.581831932067871
]
] |
[
[
0.0026940000243484974,
0.004790999926626682,
9.578264236450195
],
[
0.00929300021380186,
9.578006744384766,
4.791055202484131
],
[
8.71488094329834,
4.799437999725342,
0.004098999779671431
],
[
0.0013419999741017818,
4.795679092407227,
4.7940192222595215
],
[
4.793291091918945,
9.57845401763916,
9.580000877380371
],
[
4.796506881713867,
0.006076999939978123,
4.787961006164551
],
[
4.793374061584473,
4.7939581871032715,
0.0006980000180192292
],
[
4.783353805541992,
4.7864861488342285,
4.794032096862793
],
[
8.716033935546875,
2.3940069675445557,
2.394512891769409
],
[
8.717094421386719,
2.381098985671997,
7.187300205230713
],
[
0.0009059999720193446,
7.183427810668945,
2.398776054382324
],
[
0.008810999803245068,
7.1904988288879395,
7.185723781585693
],
[
4.7945051193237305,
2.3907289505004883,
2.391284942626953
],
[
4.794888973236084,
2.393367052078247,
7.186123847961426
],
[
4.796328067779541,
7.182967185974121,
2.3940179347991943
],
[
4.786061763763428,
7.197249889373779,
7.192988872528076
],
[
2.3969459533691406,
9.578112602233887,
2.382132053375244
],
[
2.3956289291381836,
9.57276439666748,
7.193140983581543
],
[
2.3877339363098145,
4.7866411209106445,
2.397130012512207
],
[
2.403562068939209,
4.781907081604004,
7.192473888397217
],
[
7.177196979522705,
9.57900619506836,
2.3970870971679688
],
[
7.180980205535889,
0.00520200002938509,
7.186191082000732
],
[
7.18497896194458,
4.784858226776123,
2.3949480056762695
],
[
7.180169105529785,
4.797204971313477,
7.181227207183838
],
[
2.3850619792938232,
2.402785062789917,
9.577754020690918
],
[
2.398729085922241,
2.400336980819702,
4.78313684463501
],
[
2.3991971015930176,
7.1886491775512695,
0.0026469998992979527
],
[
2.3982560634613037,
7.188766002655029,
4.7899699211120605
],
[
7.186625957489014,
2.3966989517211914,
0.002894999925047159
],
[
7.182321071624756,
2.3975789546966553,
4.793490886688232
],
[
7.185855865478516,
7.185059070587158,
0.0028609998989850283
],
[
7.187777042388916,
7.189336776733398,
4.789536952972412
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4794701255669316356217558005114916696740046852968475576296823209926850120087702444965881627811462218176884102372417546460567865585828949768295500195428261
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.941637396812439,
-0.054604899138212204,
0.052967559546232224
],
[
1.932706594467163,
0.052723318338394165,
-0.02021734043955803
],
[
1.9881800413131714,
-0.06322284787893295,
-0.08306781202554703
],
[
1.9764189720153809,
-0.0423579104244709,
-0.0018748299917206168
],
[
-0.4750858545303345,
-0.011930850334465504,
0.00223818002268672
],
[
-0.4795893728733063,
0.0019921499770134687,
-0.006368829868733883
],
[
-0.47834861278533936,
-0.0019177499925717711,
-0.003992910031229258
],
[
-0.4803076386451721,
-0.017896179109811783,
-0.005958499852567911
],
[
1.9982532262802124,
-0.03976912051439285,
0.04177672043442726
],
[
1.9792711734771729,
0.15657474100589752,
-0.011259470134973526
],
[
1.9714573621749878,
0.0288018099963665,
-0.023805169388651848
],
[
1.9228466749191284,
-0.0022164799738675356,
0.017123889178037643
],
[
-0.49033036828041077,
0.011532319709658623,
0.01209396030753851
],
[
-0.4823363423347473,
0.014439860358834267,
0.00038923000101931393
],
[
-0.47981539368629456,
0.00658239983022213,
-0.004707130137830973
],
[
-0.46807652711868286,
0.006599519867449999,
0.010460220277309418
],
[
0.471857488155365,
-0.006717650219798088,
-0.002112559974193573
],
[
0.4812047779560089,
-0.006445940118283033,
0.009571249596774578
],
[
0.4807822108268738,
-0.020562030375003815,
0.005121789872646332
],
[
0.46245408058166504,
-0.01765475980937481,
-0.002012520097196102
],
[
-1.915367841720581,
0.005771080031991005,
-0.0050686500035226345
],
[
-1.9785064458847046,
-0.1004067212343216,
-0.01987886056303978
],
[
-1.988289475440979,
0.0345555804669857,
0.05272112041711807
],
[
-1.9078292846679688,
-0.051185108721256256,
0.0472317710518837
],
[
0.47817263007164,
0.012626909650862217,
0.004081970080733299
],
[
0.47548654675483704,
0.019280249252915382,
-0.005682390183210373
],
[
0.4770505130290985,
0.011500709690153599,
-0.000742969976272434
],
[
0.4821963906288147,
0.002765039913356304,
-0.007345349993556738
],
[
-1.9875128269195557,
0.03083983063697815,
-0.03365236893296242
],
[
-1.938026785850525,
-0.014738040044903755,
-0.019696159288287163
],
[
-1.9719436168670654,
0.06111498922109604,
-0.03322556987404823
],
[
-1.9989007711410522,
-0.006078649777919054,
0.03488815948367119
]
] | null |
[
[
40.60124588012695,
0.06019800156354904,
-0.022996999323368073
],
[
0.06019800156354904,
62.77273178100586,
-0.000012000000424450263
],
[
-0.022996999323368073,
-0.000012000000424450263,
62.76393127441406
]
] | true | null | null | -116.842308 | null | 1.220735 | 1.999214 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:22:38 |
7163031265153487317659085455536976054688055564848759135829406453655442285929022073840567289674126443206099184809187198705623516891862575372032548599411532
|
PO_7163031265153487317659085
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T232_11_mp-10630_elastic_B222_dist03_1_18"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3387200962222773626289966885231240981790416111439585937170851533007712438349551307439344186811436692430911590133796149347237408642838739574870760484433324
|
CO_3387200962222773626289966
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb2
|
Sb
|
A
|
[
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 2 |
[
[
4.347517967224121,
0,
0
],
[
0,
3.1224019527435303,
0
],
[
0,
0.0389150008559227,
4.4058518409729
]
] |
[
[
2.822057008743286,
1.101472020149231,
3.415734052658081
],
[
1.525460958480835,
2.059844970703125,
0.9901180267333984
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3551497389116734971696311068787077719230986020346427067252723582670283817180656879507525849856123347835537216467662565320658094255547945458441117831234829
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.437957525253296,
-0.6412723660469055,
-1.9634429216384888
],
[
-2.437957525253296,
0.6412723660469055,
1.9634429216384888
]
] | null |
[
[
3.347839117050171,
-0.9147520065307617,
-2.3908419609069824
],
[
-0.9147520065307617,
2.945941925048828,
1.4415030479431152
],
[
-2.3908419609069824,
1.4415030479431152,
6.2326178550720215
]
] | true | null | null | -7.123666 | null | 3.195305 | 3.195305 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:01:43 |
12327713581400153456381325608573956880840806958482845323360522591958332711999388869436952530462636151646099752887633059327166411738759770420314338750245138
|
PO_1232771358140015345638132
|
{"materials-project-id": "mp-1179605", "temperature": 930, "hash": "10697138098915627843881903649647606609210529557860022746790534547878579860622982328899069195136728065135352912118809378780469320443629179075558145997738683", "id": "MD_1069713809891562784388190"}
|
MD_1069713809891562784388190
| null |
[
"Sb_iter1_1_mp-1179605_930_1"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
342273981948924089675832398262701332009393299150855409491989295226615853639068781941994877760876078319334879159133391215339573093815383377650244469307762
|
CO_3422739819489240896758323
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb47
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 47 |
[
[
4.385953903198242,
-7.5966949462890625,
0
],
[
4.385953903198242,
7.5966949462890625,
0
],
[
0,
0,
23.146169662475586
]
] |
[
[
2.345078945159912,
-1.2911570072174072,
12.388128280639648
],
[
4.374476909637451,
2.5640180110931396,
0.8959259986877441
],
[
4.233895778656006,
2.6822071075439453,
12.419883728027344
],
[
4.630657196044922,
-4.797704219818115,
0.8428500294685364
],
[
4.557131767272949,
-4.945446014404297,
12.44389820098877
],
[
6.726459980010986,
-1.0283039808273315,
0.9266129732131958
],
[
6.700538158416748,
-1.2119879722595215,
12.407855033874512
],
[
4.3897271156311035,
7.53467321395874,
3.4257380962371826
],
[
4.379105091094971,
7.512732028961182,
14.646956443786621
],
[
2.266433000564575,
3.6842050552368164,
3.1210598945617676
],
[
6.495121002197266,
-3.7127180099487305,
14.730111122131348
],
[
2.3027350902557373,
-3.5190320014953613,
3.161792039871216
],
[
6.591053009033203,
3.7489590644836426,
14.719134330749512
],
[
4.386077880859375,
-0.006779999937862158,
3.2633860111236572
],
[
4.572237014770508,
-0.11149699985980988,
14.592087745666504
],
[
2.1944758892059326,
1.1636420488357544,
4.850681781768799
],
[
2.2879750728607178,
1.1637159585952759,
16.016525268554688
],
[
4.541106224060059,
5.016348838806152,
4.724860191345215
],
[
4.456674098968506,
4.975207805633545,
16.297361373901367
],
[
4.681685924530029,
-2.490201950073242,
4.817195892333984
],
[
4.267577171325684,
-2.4809091091156006,
16.32298469543457
],
[
6.610442161560059,
1.3948500156402588,
4.7288408279418945
],
[
6.661482810974121,
1.3354840278625488,
16.46011734008789
],
[
2.2401769161224365,
-1.2115190029144287,
7.035016059875488
],
[
2.185861110687256,
-1.0741909742355347,
18.702707290649414
],
[
4.48380708694458,
2.6495940685272217,
7.010887145996094
],
[
4.5542521476745605,
2.6691648960113525,
18.677295684814453
],
[
4.475543975830078,
-4.991469860076904,
6.931530952453613
],
[
4.495553016662598,
-4.763304233551025,
18.602657318115234
],
[
6.6524858474731445,
-1.002998948097229,
7.043729782104492
],
[
6.792216777801514,
-1.1639750003814697,
18.656644821166992
],
[
0.12224800139665604,
0.15564200282096863,
8.576377868652344
],
[
4.432078838348389,
-7.343584060668945,
20.240087509155273
],
[
2.3633720874786377,
3.890136957168579,
8.513508796691895
],
[
2.374480962753296,
3.9973220825195312,
21.03242301940918
],
[
2.2947800159454346,
-3.6916399002075195,
8.566950798034668
],
[
2.280566930770874,
-3.5117170810699463,
20.141292572021484
],
[
4.512238025665283,
0.2671709954738617,
8.533721923828125
],
[
4.507236957550049,
0.15442299842834473,
19.996065139770508
],
[
2.3210949897766113,
1.3684179782867432,
10.770645141601562
],
[
2.317460060119629,
1.4631409645080566,
22.277158737182617
],
[
4.560593128204346,
5.136910915374756,
10.705791473388672
],
[
4.533656120300293,
5.083330154418945,
22.48945426940918
],
[
4.547463893890381,
-2.441736936569214,
10.874471664428711
],
[
4.544477939605713,
-2.3217389583587646,
22.433046340942383
],
[
6.507052898406982,
1.514646053314209,
11.066177368164062
],
[
6.800879955291748,
1.4951269626617432,
22.446935653686523
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6163878374845812527484134316427318028726290095265711515418546187603959124959131269170507258972276051722360597962970910376707434942248936878010509812490789
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.1785132884979248,
0.3976824879646301,
-0.01869383081793785
],
[
0.6061900854110718,
0.05255281180143356,
-0.2412743866443634
],
[
0.4846304655075073,
0.2988251745700836,
0.2090231031179428
],
[
-0.3097352087497711,
-0.3355116844177246,
-0.2521840035915375
],
[
-0.22250376641750336,
-0.13234874606132507,
-0.22956432402133942
],
[
0.09430655837059021,
-0.10536704957485199,
-0.4489245116710663
],
[
0.1924859583377838,
0.24123144149780273,
-0.3290870487689972
],
[
-0.057695258408784866,
0.3580304980278015,
-0.8343172073364258
],
[
0.20035110414028168,
0.12813395261764526,
0.499045193195343
],
[
0.2197260558605194,
0.1593778133392334,
0.47233280539512634
],
[
0.19090062379837036,
-0.18573425710201263,
0.35696864128112793
],
[
0.6059579253196716,
-0.5463962554931641,
-0.08331871777772903
],
[
0.12882210314273834,
0.1538303792476654,
-0.03181111067533493
],
[
0.34828129410743713,
0.023803390562534332,
-0.1343192458152771
],
[
-0.18995386362075806,
0.443559855222702,
0.39228856563568115
],
[
0.24637189507484436,
0.5358439087867737,
-0.0794709101319313
],
[
-0.12795975804328918,
0.2228613942861557,
0.08607002347707748
],
[
-0.5433939695358276,
-0.09023589640855789,
0.48259225487709045
],
[
-0.29976311326026917,
0.3446156084537506,
-0.21887116134166718
],
[
-0.47437557578086853,
-0.032076459378004074,
-0.28122666478157043
],
[
0.1756538450717926,
-0.0845772996544838,
-0.2017728090286255
],
[
-0.1548367440700531,
0.1635175347328186,
-0.11876408755779266
],
[
0.15881487727165222,
-0.28514915704727173,
0.09762340039014816
],
[
0.15161044895648956,
0.2658378779888153,
0.04133034870028496
],
[
0.048684731125831604,
0.4048673212528229,
-0.6838464140892029
],
[
0.1495540738105774,
0.2905958294868469,
-0.3199833035469055
],
[
-0.33148902654647827,
0.3967461884021759,
-0.2512315809726715
],
[
0.15973205864429474,
0.18658021092414856,
0.3573077917098999
],
[
0.07109776139259338,
-0.34804567694664,
0.26336508989334106
],
[
0.16429315507411957,
-0.41556015610694885,
-0.0095660500228405
],
[
-0.1398209184408188,
-0.12803195416927338,
0.13586218655109406
],
[
-0.05742086097598076,
-0.08250042796134949,
-0.049275241792201996
],
[
-0.311972975730896,
0.15349100530147552,
-0.3990139067173004
],
[
-0.524628221988678,
0.26585784554481506,
-0.0064939698204398155
],
[
-0.3043559193611145,
0.3832395076751709,
-1.7068034410476685
],
[
0.11767567694187164,
-0.2578907608985901,
0.045075271278619766
],
[
0.2188785970211029,
-0.8158923983573914,
0.16286425292491913
],
[
-0.1984550803899765,
-0.7303726077079773,
0.3799195885658264
],
[
0.33296820521354675,
-0.2782023251056671,
0.39074990153312683
],
[
-0.519553005695343,
-0.35554051399230957,
0.1765584647655487
],
[
-0.056424159556627274,
-0.5878825783729553,
0.7083361744880676
],
[
-0.2886356711387634,
0.009330829605460167,
0.42741504311561584
],
[
0.28600630164146423,
0.5847402811050415,
0.8257998824119568
],
[
-0.08363909274339676,
-0.20484595000743866,
-0.18014518916606903
],
[
-0.044035978615283966,
0.2274693250656128,
0.39605119824409485
],
[
0.4032832086086273,
-0.47849956154823303,
-0.2947184443473816
],
[
-0.3370984196662903,
-0.21197380125522614,
0.4982261061668396
]
] | null |
[
[
-5.1100687980651855,
-0.08005800098180771,
-0.38309499621391296
],
[
-0.08005800098180771,
-5.4708662033081055,
-0.8341709971427917
],
[
-0.38309499621391296,
-0.8341699838638306,
-4.356810092926025
]
] | true | null | null | -191.148743 | null | 0.552879 | 1.77558 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:27:09 |
4322769206957312057487448017866359621378850430924875680681011527226265637463925273745234457412723678745413948120267540902135801600388346655159947813480658
|
PO_4322769206957312057487448
|
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
|
MD_1175204308310345149590984
| null |
[
"Sb_iter0_T232_0_mp-104_vacancies_Vac_0_9"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3435611828657049233561261534695295542527322832378009040008334832599711145483131471174830297274672274791440686606037280163733409158882159887233343688468986
|
CO_3435611828657049233561261
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
0,
5.682772159576416,
0
],
[
7.912483215332031,
0,
0
],
[
0,
-0.0708250030875206,
-11.455215454101562
]
] |
[
[
1.1040480136871338,
0.09880299866199493,
-1.0729010105133057
],
[
1.1966760158538818,
-0.0010550000006332994,
-5.49687385559082
],
[
5.364245891571045,
0.13126599788665771,
-1.029994010925293
],
[
5.412407875061035,
0.07061800360679626,
-5.455437183380127
],
[
1.1251499652862549,
3.090362071990967,
-1.0515860319137573
],
[
1.1886049509048462,
3.118587017059326,
-5.525049209594727
],
[
5.450644016265869,
3.152327060699463,
-1.0614219903945923
],
[
5.350819110870361,
3.0358529090881348,
-5.457302093505859
],
[
3.2180380821228027,
3.080456018447876,
-3.3409841060638428
],
[
3.2187609672546387,
2.9217870235443115,
-7.743350982666016
],
[
7.535566806793213,
3.0663530826568604,
-3.2905309200286865
],
[
7.645627975463867,
3.091953992843628,
-7.790017127990723
],
[
3.3025059700012207,
0.40752100944519043,
-3.3728530406951904
],
[
3.2990570068359375,
0.39674699306488037,
-7.753643989562988
],
[
7.604000091552734,
0.42659100890159607,
-3.3375298976898193
],
[
7.544135093688965,
0.5165240168571472,
-7.714156150817871
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10023326223152148848920464008389445677672984734338692499853537501187524366793656105804274398175938418400700578573469362309965388348338481441825799363252153
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.9174363613128662,
0.6317768692970276,
1.4896087646484375
],
[
2.0138280391693115,
2.5093178749084473,
-1.0920746326446533
],
[
-0.14447498321533203,
0.824866533279419,
-0.07490949332714081
],
[
-0.34485167264938354,
0.8338118195533752,
-0.7596660852432251
],
[
0.9095898270606995,
-0.5425623655319214,
1.5755051374435425
],
[
1.7721400260925293,
-2.389380693435669,
-0.3616469204425812
],
[
-0.10254193842411041,
-0.6998117566108704,
-0.11708784103393555
],
[
-0.3614821135997772,
-0.4597488343715668,
-0.74702388048172
],
[
0.8016972541809082,
1.0635956525802612,
0.846550703048706
],
[
0.21695488691329956,
2.4532041549682617,
-0.041978731751441956
],
[
-2.283022165298462,
1.2783021926879883,
0.3557848334312439
],
[
-0.9702298641204834,
1.7288166284561157,
-1.575425148010254
],
[
0.5509114861488342,
-1.313240885734558,
0.861569344997406
],
[
0.32994475960731506,
-2.576054811477661,
-0.007930819876492023
],
[
-2.471292734146118,
-1.2812997102737427,
0.6178363561630249
],
[
-0.834644615650177,
-2.0615479946136475,
-0.9690466523170471
]
] | null |
[
[
15.263327598571777,
-0.36991599202156067,
2.3589529991149902
],
[
-0.36991599202156067,
75.90203857421875,
1.4916260242462158
],
[
2.3589529991149902,
1.4916260242462158,
22.262548446655273
]
] | true | null | null | -57.205296 | null | 2.037003 | 3.397765 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:08:08 |
5539924003982051823001041443880308315818118185330240032300904912454435850312195430490305091772975914279569898702028233369345159476663784991726801216729785
|
PO_5539924003982051823001041
|
{"materials-project-id": "mp-1179605", "hash": "12265661922494233890476901655254622092759086175030227421670766003204419637840772962315132130972685476296488861239772121144343121818478291992601179885718836", "id": "MD_1226566192249423389047690"}
|
MD_1226566192249423389047690
| null |
[
"Sb_iter0_T930_1_mp-1179605_elastic_B222_dist03_4_16"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3483292550412800955304033281271049179649073778622701460977637734480682701246440483768995196440081513380583389324236917187059281350864257986824578846784426
|
CO_3483292550412800955304033
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb15
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 15 |
[
[
7.570643901824951,
0,
0
],
[
0,
7.570643901824951,
0
],
[
0,
0,
7.570643901824951
]
] |
[
[
0.033156998455524445,
0.09324599802494049,
3.762289047241211
],
[
0.14271099865436554,
3.8175909519195557,
0.029330000281333923
],
[
0.0021540001034736633,
3.9781439304351807,
3.8617160320281982
],
[
3.8080480098724365,
0.10113900154829025,
0.042635999619960785
],
[
3.862313985824585,
0.0025229998864233494,
3.792296886444092
],
[
3.88305401802063,
3.866136074066162,
7.56273078918457
],
[
3.859494924545288,
3.889375925064087,
3.8632800579071045
],
[
1.8085230588912964,
1.8706779479980469,
1.9646669626235962
],
[
1.8923530578613281,
1.9152530431747437,
5.751053810119629
],
[
1.8470489978790283,
5.56846284866333,
1.9786759614944458
],
[
1.9163899421691895,
5.701877117156982,
5.7583770751953125
],
[
5.764894962310791,
1.9806469678878784,
1.9207509756088257
],
[
5.7781572341918945,
1.8849339485168457,
5.632043838500977
],
[
5.736215114593506,
5.7056450843811035,
1.9685460329055786
],
[
5.74184513092041,
5.7030348777771,
5.687088966369629
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9214473827512834061228396273022662922503953537678835952370515123654920782760795961076010496004050942605648513794980699727199144510432259286486899176491042
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.0409126915037632,
-0.007369949948042631,
-0.02898102067410946
],
[
-0.05326635017991066,
-0.13172495365142822,
0.011317710392177105
],
[
0.010653600096702576,
-0.22323879599571228,
-0.00295044993981719
],
[
-0.10153558850288391,
0.11065331846475601,
0.043632108718156815
],
[
0.027767369523644447,
0.025304919108748436,
0.04582282900810242
],
[
-0.03625623136758804,
0.016882799565792084,
0.012563600204885006
],
[
-0.1288168877363205,
-0.16251595318317413,
-0.02146676927804947
],
[
0.2687722146511078,
-0.01571819931268692,
-0.005697580054402351
],
[
0.1827811896800995,
0.07223556935787201,
0.0196896493434906
],
[
0.21424683928489685,
0.055411070585250854,
-0.16197486221790314
],
[
0.17700651288032532,
0.13215816020965576,
-0.0035823399666696787
],
[
-0.1735353320837021,
0.047747571021318436,
-0.05578548088669777
],
[
-0.19351567327976227,
-0.08313217014074326,
0.02794683910906315
],
[
-0.105015829205513,
0.12799911201000214,
-0.06262844800949097
],
[
-0.1301639974117279,
0.03536524996161461,
0.18208974599838257
]
] | null |
[
[
-0.900987982749939,
0.22460199892520905,
-0.19142399728298187
],
[
0.22460199892520905,
-1.398419976234436,
-0.3411409854888916
],
[
-0.19142399728298187,
-0.3411409854888916,
-1.3879319429397583
]
] | true | null | null | -58.000317 | null | 0.176618 | 0.274241 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:43:25 |
2390216784078834281242404699048168563828119868795244309966223904536824360984960925750723300198866857197602589423541153446973750463266497929508353079356167
|
PO_2390216784078834281242404
|
{"materials-project-id": "mp-7761", "hash": "2164565307674838913500201364138125731935387646625322538171597948934117019257957345082945067077887664336723459623435706766839422424665877210760925335522098", "id": "MD_2164565307674838913500201"}
|
MD_2164565307674838913500201
| null |
[
"Sb_iter0_T930_6_mp-7761_vacancies_Vac_0_0"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3484413020206610695743545321428269626706718104831402851240484427000416607024678582036317856117069061173085781650551870256681629584532695213726266963648331
|
CO_3484413020206610695743545
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
4.343769073486328,
0,
0
],
[
0,
6.205383777618408,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
0.41916900873184204,
1.6520620584487915,
0.8677780032157898
],
[
0.5007889866828918,
4.558065891265869,
3.9176580905914307
],
[
0.41341298818588257,
4.697053909301758,
0.7717850208282471
],
[
0.4820379912853241,
1.5689630508422852,
3.856748104095459
],
[
2.6038389205932617,
0.12807400524616241,
5.433187961578369
],
[
2.669255018234253,
6.026471138000488,
2.327241897583008
],
[
2.676872968673706,
3.1775689125061035,
5.382043838500977
],
[
2.6453890800476074,
3.0132789611816406,
2.2650859355926514
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8643732475445608390611049635002594357859648188974751160776945320586835286404593880668193662816736851580450058960475904423112419161036000940611658473157671
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.3337460458278656,
-0.6583760976791382,
-0.7181349992752075
],
[
-0.04803543910384178,
0.574783444404602,
-0.2351585328578949
],
[
0.42267918586730957,
0.2988402545452118,
-0.21622812747955322
],
[
-0.018832409754395485,
-0.7059075236320496,
0.3025132417678833
],
[
0.07039836049079895,
-0.028244489803910255,
0.11155077069997787
],
[
-0.27588117122650146,
0.4774738848209381,
0.269573837518692
],
[
-0.2730729877948761,
0.09919080138206482,
0.16943150758743286
],
[
-0.21095268428325653,
-0.057793620973825455,
0.3164748251438141
]
] | null |
[
[
32.03204345703125,
0.10295800119638443,
-0.1552560031414032
],
[
0.10295800119638443,
32.10826110839844,
0.10803399980068207
],
[
-0.1552560031414032,
0.10803399980068207,
32.656288146972656
]
] | true | null | null | -26.587826 | null | 0.55646 | 1.029837 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:41:44 |
3565717523697048180429478009075927961449459208258200002256396014651427044832160077801855723584739903794086677995749777741804676247698136740115939276837166
|
PO_3565717523697048180429478
|
{"materials-project-id": "mp-133", "temperature": 232, "hash": "9890234894463978372076872985965940430664548332898370771677914748458157419005037571221696658115707970098169119329892436141011636208320548251984290042426968", "id": "MD_9890234894463978372076872"}
|
MD_9890234894463978372076872
| null |
[
"Sb_iter2_2_mp-133_elastic_B222_dist03_1_232_4"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3505569598637132302487543815780038567891101345554423359247685005017837372778100846267324268150405944668181504817326432686597782533472514958535884330628918
|
CO_3505569598637132302487543
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb48
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 48 |
[
[
3.991218090057373,
-6.912992000579834,
0
],
[
3.991218090057373,
6.912992000579834,
0
],
[
0,
0,
21.063013076782227
]
] |
[
[
2.3534278869628906,
-1.2071980237960815,
0.7202860116958618
],
[
2.3308238983154297,
-1.230178952217102,
12.368069648742676
],
[
4.390915870666504,
2.6150319576263428,
0.8165879845619202
],
[
4.4435811042785645,
2.6276259422302246,
12.416288375854492
],
[
4.468835830688477,
-4.947494983673096,
0.716048002243042
],
[
4.47157621383667,
-4.96341609954834,
12.418252944946289
],
[
6.549023151397705,
-1.1656789779663086,
0.743166983127594
],
[
6.534855842590332,
-1.1908890008926392,
12.429482460021973
],
[
0.0726810023188591,
0.06593500077724457,
3.120527982711792
],
[
0.09650500118732452,
-0.01667799986898899,
14.727639198303223
],
[
2.2482590675354004,
3.7865099906921387,
3.209386110305786
],
[
6.2300238609313965,
-3.032831907272339,
14.673677444458008
],
[
2.2057509422302246,
-3.7520298957824707,
3.0970280170440674
],
[
2.3003509044647217,
-3.7453479766845703,
14.70262336730957
],
[
4.407364845275879,
0.031170999631285667,
3.161684036254883
],
[
4.452428817749023,
0.10269699990749359,
14.738975524902344
],
[
2.2316789627075195,
1.2521389722824097,
4.657288074493408
],
[
2.2561450004577637,
1.3246979713439941,
16.222461700439453
],
[
4.425539970397949,
5.073655128479004,
4.67094612121582
],
[
4.429025173187256,
5.009926795959473,
16.30693817138672
],
[
4.361822128295898,
-2.4811360836029053,
4.697208881378174
],
[
4.3960371017456055,
-2.489530086517334,
16.26144027709961
],
[
6.574431896209717,
1.2839540243148804,
4.726696014404297
],
[
6.6016950607299805,
1.3160760402679443,
16.26927947998047
],
[
2.1847429275512695,
-1.158113956451416,
7.021312236785889
],
[
2.27736496925354,
-1.1955499649047852,
18.56830406188965
],
[
4.402572154998779,
2.588689088821411,
6.995720863342285
],
[
4.467854976654053,
2.5474278926849365,
18.573617935180664
],
[
4.439258098602295,
-5.001227855682373,
6.992073059082031
],
[
4.4790191650390625,
-4.95039701461792,
18.605693817138672
],
[
6.655217170715332,
-1.2236310243606567,
6.940316200256348
],
[
6.640934944152832,
-1.2063720226287842,
18.562101364135742
],
[
0.051895998418331146,
0.08981099724769592,
8.599196434020996
],
[
0.07825499773025513,
0.055013999342918396,
20.110225677490234
],
[
6.174053192138672,
-3.021728992462158,
8.522636413574219
],
[
2.2443881034851074,
3.7409799098968506,
20.11111831665039
],
[
2.2706899642944336,
-3.7698988914489746,
8.52727222442627
],
[
2.293405055999756,
-3.7202460765838623,
20.05885124206543
],
[
4.485266208648682,
0.062477998435497284,
8.50427532196045
],
[
4.378345012664795,
0.0471699982881546,
20.05367088317871
],
[
2.259459972381592,
1.3432530164718628,
10.808303833007812
],
[
2.3539059162139893,
1.2506749629974365,
1.4188909530639648
],
[
4.39791202545166,
5.04357385635376,
10.880332946777344
],
[
4.459572792053223,
5.048762798309326,
1.4250060319900513
],
[
4.456789970397949,
-2.4888579845428467,
10.859981536865234
],
[
4.468472003936768,
-2.4868829250335693,
1.3945759534835815
],
[
6.594357967376709,
1.3347899913787842,
10.88943099975586
],
[
6.481688976287842,
1.3485089540481567,
1.3808239698410034
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5664338346723644772155802776781728668689153550310898324330527959292488099661534669003970848036865738385874152741797876139779106266499626718693085330318177
| 1 |
VASP
|
DFT-PBE
| null |
[
[
12.541637420654297,
3.880274534225464,
-6.48212194442749
],
[
3.2511274814605713,
1.5641944408416748,
2.3293776512145996
],
[
-2.5369598865509033,
-0.8604947924613953,
-1.125792384147644
],
[
-0.6150119304656982,
-1.091957926750183,
-0.0764504000544548
],
[
-0.5434320569038391,
8.577498435974121,
-7.8042731285095215
],
[
0.06917435675859451,
3.0576658248901367,
5.468245029449463
],
[
-13.378609657287598,
4.382812023162842,
-2.9707460403442383
],
[
-3.620373249053955,
1.3631014823913574,
1.5869663953781128
],
[
2.7186450958251953,
2.0601940155029297,
0.9091100096702576
],
[
2.6881778240203857,
1.399418592453003,
-4.508598804473877
],
[
4.569642066955566,
-2.1430883407592773,
0.916511595249176
],
[
2.994532823562622,
-2.3013389110565186,
-2.0824637413024902
],
[
-0.7421941757202148,
5.7563652992248535,
2.2600932121276855
],
[
-0.42480388283729553,
4.538059711456299,
-3.112337350845337
],
[
-0.21665005385875702,
-0.4109565019607544,
1.502057671546936
],
[
-0.800946831703186,
-0.26310068368911743,
-0.13081488013267517
],
[
0.9895961880683899,
-0.2276911735534668,
1.1406679153442383
],
[
0.8983029127120972,
-0.12036058306694031,
-0.12140849232673645
],
[
1.2245548963546753,
-3.7460179328918457,
3.3287134170532227
],
[
0.8285408616065979,
-4.188398838043213,
2.1665570735931396
],
[
-3.090877056121826,
1.5890254974365234,
3.910006523132324
],
[
-2.968053102493286,
1.9407494068145752,
2.811184883117676
],
[
-2.7131736278533936,
-0.600362241268158,
6.147090911865234
],
[
-2.5295968055725098,
-1.906943917274475,
5.615349292755127
],
[
1.4129514694213867,
-0.031627099961042404,
0.2919178307056427
],
[
0.7425317168235779,
0.23606005311012268,
-1.2453187704086304
],
[
-3.3973307609558105,
-1.8051806688308716,
-2.7546350955963135
],
[
-3.799619674682617,
-1.799211025238037,
-4.6101226806640625
],
[
1.0299190282821655,
4.5574235916137695,
-2.771559238433838
],
[
1.0595569610595703,
3.6937878131866455,
-4.159503936767578
],
[
-2.438436985015869,
1.9523122310638428,
-5.5763936042785645
],
[
-3.3109045028686523,
-0.040132250636816025,
-6.477416515350342
],
[
2.14377760887146,
-1.7031598091125488,
4.888899326324463
],
[
3.6355717182159424,
-1.6517502069473267,
-1.145920753479004
],
[
-0.41594526171684265,
-4.573807716369629,
3.008251905441284
],
[
-0.5055078268051147,
-3.94549298286438,
-1.2876739501953125
],
[
3.018686532974243,
2.3492956161499023,
2.3310086727142334
],
[
4.648524761199951,
2.4751791954040527,
-0.14699354767799377
],
[
-0.8617527484893799,
-0.019276520237326622,
0.032853271812200546
],
[
0.06320744007825851,
0.341452956199646,
-1.2971179485321045
],
[
4.186131954193115,
-1.518463373184204,
-2.8273580074310303
],
[
11.61287784576416,
-4.497576713562012,
6.419243812561035
],
[
0.26432403922080994,
-2.8777477741241455,
-4.5963521003723145
],
[
0.13925676047801971,
-8.820036888122559,
9.609994888305664
],
[
-0.5679928660392761,
0.7043835520744324,
0.02904132939875126
],
[
-2.4399571418762207,
0.9521217942237854,
0.46324002742767334
],
[
-4.2050933837890625,
-1.0289195775985718,
-1.8113090991973877
],
[
-10.608026504516602,
-5.198522567749023,
1.9562374353408813
]
] | null |
[
[
316.2423400878906,
-0.5057299733161926,
0.153205007314682
],
[
-0.5057299733161926,
251.65292358398438,
-16.416257858276367
],
[
0.153205007314682,
-16.416257858276367,
246.8742218017578
]
] | true | null | null | -131.183517 | null | 5.322422 | 14.641281 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:12:56 |
586489945913681738952521132946653619371335569828293244010605774599333130035641396581265049479104110504853934441071553120032250407314183469108455427278080
|
PO_5864899459136817389525211
|
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
|
MD_1175204308310345149590984
| null |
[
"Sb_iter0_T930_0_mp-104_elastic_B222_dist03_9_23",
"Sb_iter0_T930_0_mp-104_elastic_B222_dist03_9_26"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3506231185884163320069554746114245060048861430927697837999750070360585649800400486886199388278535476646023243781185261999464975825362889827193189528946203
|
CO_3506231185884163320069554
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
6.478610992431641,
0,
0
],
[
-1.7831039428710938,
5.9436798095703125,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
0.8815289735794067,
0.3182159960269928,
0.2790510058403015
],
[
0.9448279738426208,
0.6998670101165771,
3.2641940116882324
],
[
1.5091899633407593,
3.0518178939819336,
5.709731101989746
],
[
1.2607510089874268,
3.816706895828247,
2.6884849071502686
],
[
4.238584995269775,
0.09094499796628952,
0.23266200721263885
],
[
3.8700718879699707,
0.7876240015029907,
3.542823076248169
],
[
4.997343063354492,
3.062544107437134,
0.0528779998421669
],
[
4.883683204650879,
3.6258440017700195,
2.846327066421509
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9831767723482968158710843228911391933650025665946890935847136034564269468558440358840789130943496318083032381931985950682968562665382755042354163979949668
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.03309081867337227,
-0.42773953080177307,
-0.044514551758766174
],
[
-0.2636254131793976,
0.24697472155094147,
-0.04362989962100983
],
[
0.17732378840446472,
0.4224911034107208,
0.14044907689094543
],
[
0.4046148955821991,
-0.41909322142601013,
0.20996543765068054
],
[
0.07827267050743103,
0.2609296143054962,
0.02611367031931877
],
[
0.2628450393676758,
-0.34240344166755676,
-0.19076605141162872
],
[
-0.07705944031476974,
0.06825204938650131,
-0.5936318635940552
],
[
-0.549347996711731,
0.19046910107135773,
0.4958726167678833
]
] | null |
[
[
-0.7441279888153076,
-1.9589829444885254,
0.1188109964132309
],
[
-1.9589829444885254,
4.236563205718994,
0.48440301418304443
],
[
0.1188109964132309,
0.48440301418304443,
2.415144920349121
]
] | true | null | null | -31.694269 | null | 0.500738 | 0.764167 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:33:42 |
3557280030129123139248708607427850330785023041047015260658546896590562749070905509679511472702578241884828147529220787861982921945941622824528511999520509
|
PO_3557280030129123139248708
|
{"materials-project-id": "mp-133", "temperature": 930, "hash": "13295749509647549935160392138551079103602281789992576967326971612928117968538734183574278413017239881185917010458995421009268357269767318688564098891691309", "id": "MD_1329574950964754993516039"}
|
MD_1329574950964754993516039
| null |
[
"Sb_iter2_2_mp-133_elastic_B222_dist03_7_930_1"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3523441532179297763501048228076757979141244537486332058831000118477498588416393151229344906838892111674822925567338736165609499869241633556324789240195343
|
CO_3523441532179297763501048
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
7.570643901824951,
0,
0
],
[
0,
7.903984069824219,
0
],
[
0,
2.1754090785980225,
7.251361846923828
]
] |
[
[
0.03172900155186653,
0.5486999750137329,
0.5092840194702148
],
[
0.10019999742507935,
1.628661036491394,
4.3486738204956055
],
[
7.446425914764404,
5.600351810455322,
4.791553020477295
],
[
7.530497074127197,
4.665924072265625,
1.6739280223846436
],
[
3.709955930709839,
7.5297770500183105,
0.30055999755859375
],
[
3.812901020050049,
8.893879890441895,
4.303954124450684
],
[
3.7852320671081543,
5.707594871520996,
7.0399370193481445
],
[
3.914055109024048,
4.943883895874023,
3.4084830284118652
],
[
1.8996880054473877,
2.4809229373931885,
2.0613510608673096
],
[
2.0235888957977295,
3.6984190940856934,
5.632518768310547
],
[
1.7057750225067139,
7.709126949310303,
6.198049068450928
],
[
1.9461090564727783,
6.836790084838867,
2.7042760848999023
],
[
5.558478832244873,
2.5504040718078613,
1.9698339700698853
],
[
5.580574989318848,
3.3558309078216553,
5.646543979644775
],
[
5.776206970214844,
7.718618869781494,
6.19897985458374
],
[
5.743740081787109,
7.201353073120117,
2.6732420921325684
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12547517715981536960933081838907343701619415560729629251545672170358240496761674644004576683201596665683893770889906753314122474567408455927710222017316263
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.14050540328025818,
0.31874868273735046,
0.2643449306488037
],
[
-0.06925880908966064,
0.04907729849219322,
-0.2048524171113968
],
[
0.19897839426994324,
-0.12563423812389374,
-0.09615840017795563
],
[
0.23271936178207397,
0.29813846945762634,
-0.3555951416492462
],
[
-0.012536260299384594,
-0.18692806363105774,
0.38012826442718506
],
[
-0.24584588408470154,
-0.13679881393909454,
-0.3629515469074249
],
[
-0.0298340804874897,
-0.033327169716358185,
-0.035768430680036545
],
[
0.08169209957122803,
-0.7374504208564758,
-0.020566100254654884
],
[
-0.0018167999805882573,
0.08349916338920593,
-0.08186911046504974
],
[
-0.0893479511141777,
-0.23453719913959503,
-0.14035919308662415
],
[
0.002953279996290803,
0.07051126658916473,
0.34944963455200195
],
[
-0.337436318397522,
0.4393170475959778,
-0.13895195722579956
],
[
0.04465150088071823,
-0.1661614626646042,
0.13734246790409088
],
[
0.09163755178451538,
0.38102468848228455,
-0.07437878847122192
],
[
0.002580519998446107,
0.11739549040794373,
0.5455989837646484
],
[
-0.00965529028326273,
-0.1368645876646042,
-0.165325328707695
]
] | null |
[
[
12.951093673706055,
-0.5996580123901367,
0.4485839903354645
],
[
-0.5996580123901367,
12.167970657348633,
-1.6514450311660767
],
[
0.4485839903354645,
-1.6514450311660767,
13.326019287109375
]
] | true | null | null | -62.454609 | null | 0.364938 | 0.742246 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:59:24 |
6694156094323499434228258389887784598857163952808720175606612769787322848316005289706808587335744901286728751928663295009284877472060018830211342345365504
|
PO_6694156094323499434228258
|
{"materials-project-id": "mp-7761", "temperature": 232, "hash": "6774213934135675701540773796729302629317554541035381100152130003466711489090000370856816777870328604323851771860481613575171186235492398971819959733875247", "id": "MD_6774213934135675701540773"}
|
MD_6774213934135675701540773
| null |
[
"Sb_iter2_6_mp-7761_elastic_B222_dist03_8_232_7"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3526288290458325130859592137505817693389892851435028098243089151681419499027785264751398881419682342578501916268284506090827645818424940845924254416876029
|
CO_3526288290458325130859592
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
9.581831932067871,
0,
0
],
[
0,
9.581831932067871,
-2.8745501041412354
],
[
0,
0,
9.581831932067871
]
] |
[
[
0.07699000090360641,
0.569881021976471,
-0.0599839985370636
],
[
0.42089200019836426,
0.7028679847717285,
4.6057281494140625
],
[
9.465088844299316,
4.93189811706543,
-0.02008499950170517
],
[
0.03155500069260597,
4.730400085449219,
5.068932056427002
],
[
4.75311279296875,
0.7326499819755554,
-0.18198299407958984
],
[
4.92076301574707,
0.6848729848861694,
4.612112045288086
],
[
4.863969802856445,
4.599264144897461,
0.07643300294876099
],
[
4.687002182006836,
4.530902862548828,
4.8601861000061035
],
[
9.384078025817871,
2.384104013442993,
2.440246105194092
],
[
9.481858253479004,
2.204219102859497,
6.933629035949707
],
[
9.543050765991211,
6.480151176452637,
2.6270980834960938
],
[
0.30855798721313477,
6.458340167999268,
7.248508930206299
],
[
4.718059062957764,
2.557979106903076,
2.203372001647949
],
[
4.8117570877075195,
2.571027994155884,
7.155962944030762
],
[
4.908255100250244,
6.4518232345581055,
2.521657943725586
],
[
4.551197052001953,
6.625603199005127,
-1.9797370433807373
],
[
2.4496209621429443,
0.6265040040016174,
1.811743974685669
],
[
2.476896047592163,
0.7117739915847778,
7.231411933898926
],
[
2.2297658920288086,
4.468505859375,
2.404262065887451
],
[
2.6070621013641357,
4.487339019775391,
7.300711154937744
],
[
6.959170818328857,
0.5498610138893127,
2.3131039142608643
],
[
6.988994121551514,
0.6012189984321594,
7.137307167053223
],
[
7.158216953277588,
4.493377208709717,
2.606574058532715
],
[
6.98185920715332,
5.0317559242248535,
7.082351207733154
],
[
2.052278995513916,
2.7951040267944336,
-0.017839999869465828
],
[
2.451777935028076,
2.5504839420318604,
4.547979831695557
],
[
2.580601930618286,
6.598391056060791,
0.2527740001678467
],
[
2.512547016143799,
6.377202033996582,
4.9511260986328125
],
[
7.351920127868652,
2.650223970413208,
-0.06765200197696686
],
[
7.214216232299805,
2.618109941482544,
4.75938606262207
],
[
7.095949172973633,
6.579546928405762,
0.20581400394439697
],
[
7.272246837615967,
6.626605033874512,
4.769021034240723
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6449531104470806775369943490197370812967189799954694460137410184761050114693748680667192689257979886964166159351512460315477395628866574901609391365314845
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.4168775677680969,
-0.7504240274429321,
-0.017082149162888527
],
[
-0.48939579725265503,
-2.026280164718628,
0.09636682271957397
],
[
-0.19391803443431854,
-0.4014641344547272,
0.2856576144695282
],
[
0.0353558287024498,
-0.613551139831543,
-0.38266557455062866
],
[
0.017697909846901894,
-1.1996058225631714,
0.3769181966781616
],
[
-0.05323750153183937,
-0.8431624174118042,
0.16389451920986176
],
[
0.1742498129606247,
-0.17687855660915375,
-0.015471599996089935
],
[
0.6594346761703491,
0.09835474193096161,
-0.263388991355896
],
[
-0.1284816414117813,
0.09690553694963455,
-0.4189487397670746
],
[
-0.1885080337524414,
0.4078245759010315,
0.43466097116470337
],
[
0.12291140109300613,
0.555653989315033,
-0.262073814868927
],
[
-0.0687597319483757,
1.3614414930343628,
0.05219100043177605
],
[
0.21565461158752441,
-0.12338735163211823,
0.4146896004676819
],
[
0.41521456837654114,
-0.08606628328561783,
-0.02493640035390854
],
[
-0.24439093470573425,
0.9453428387641907,
-0.11954057961702347
],
[
0.05777006968855858,
1.4017183780670166,
-0.5280148386955261
],
[
0.1913139969110489,
-1.4181921482086182,
0.6680118441581726
],
[
0.25055673718452454,
-0.7959350347518921,
0.11826685070991516
],
[
-0.03220761939883232,
0.6692933440208435,
0.08406244963407516
],
[
-0.6797776818275452,
0.5642454028129578,
-0.49671730399131775
],
[
0.05546822026371956,
-0.8007937669754028,
-0.1837412267923355
],
[
0.16583147644996643,
-1.0138030052185059,
0.29159727692604065
],
[
0.3146252930164337,
0.6394389867782593,
-0.5986741781234741
],
[
0.076423279941082,
-0.33860740065574646,
0.25823426246643066
],
[
-0.10208345949649811,
-0.3572750687599182,
-0.05174979940056801
],
[
0.3922966420650482,
-0.016541579738259315,
0.6323745250701904
],
[
-0.24842160940170288,
0.907646656036377,
0.19437408447265625
],
[
-0.013664940372109413,
1.4503201246261597,
-0.5750044584274292
],
[
0.2951749861240387,
-0.10394884645938873,
-0.32169634103775024
],
[
-0.16734030842781067,
-0.4905577003955841,
0.6446786522865295
],
[
-0.18091703951358795,
1.150240421295166,
0.05192314088344574
],
[
-0.23195692896842957,
1.3082188367843628,
-0.5083873867988586
]
] | null |
[
[
57.56277084350586,
-1.7840880155563354,
-2.242250919342041
],
[
-1.7840880155563354,
44.552799224853516,
-10.55795669555664
],
[
-2.242250919342041,
-10.557955741882324,
67.51023864746094
]
] | true | null | null | -116.957588 | null | 0.894015 | 2.086769 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:16:51 |
12567041702723004979650033794073633969479568610778091459193105730164852400104823517711010201785250921449768379979305080114239225442193955630080428725900489
|
PO_1256704170272300497965003
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T930_11_mp-10630_elastic_B222_dist03_9_18"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3559389148712806318820568884511105222352831020101298842229189543582177129261752103030852902908302543407341437961127474689490270211302745155224207186718631
|
CO_3559389148712806318820568
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
8.118245124816895,
0,
0
],
[
0,
8.695035934448242,
0
],
[
-0.10117900371551514,
0,
8.8117036819458
]
] |
[
[
6.467414855957031,
0.8545209765434265,
2.400563955307007
],
[
4.765835762023926,
0.9950429797172546,
4.442702770233154
],
[
6.581638813018799,
5.123463153839111,
8.43282699584961
],
[
0.9519019722938538,
5.161451816558838,
7.382339954376221
],
[
3.85404896736145,
1.7495189905166626,
8.133572578430176
],
[
2.4424169063568115,
0.7294700145721436,
5.947380065917969
],
[
1.932695984840393,
5.045782089233398,
1.133334994316101
],
[
1.211549997329712,
5.783102989196777,
4.679965972900391
],
[
4.858654022216797,
3.2607250213623047,
2.7852120399475098
],
[
3.3072240352630615,
4.822988986968994,
6.053861141204834
],
[
4.552751064300537,
7.607591152191162,
2.575881004333496
],
[
3.9752159118652344,
7.824828147888184,
7.485023021697998
],
[
6.971988201141357,
2.708956003189087,
4.400010108947754
],
[
0.3196389973163605,
2.9720330238342285,
0.06931799650192261
],
[
6.52464485168457,
7.535943984985352,
4.542459964752197
],
[
0.35526299476623535,
7.384859085083008,
0.029186999425292015
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11934842325268153484651543102992088984356149706547534164879598834484261479014055164210244810659391993340037432130795208294781967492050205282082209128787024
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.652585506439209,
0.078264981508255,
-4.641992568969727
],
[
-2.9159388542175293,
0.479917973279953,
2.982253074645996
],
[
-3.2153830528259277,
0.3148456811904907,
0.7034143805503845
],
[
0.7316709160804749,
0.03020738996565342,
-2.7081267833709717
],
[
0.04910073056817055,
1.5495513677597046,
0.7470402717590332
],
[
-1.7818236351013184,
0.3588733673095703,
-0.3488836884498596
],
[
1.1289393901824951,
0.7242015600204468,
2.5931084156036377
],
[
-0.8825993537902832,
0.1942054182291031,
-2.346315860748291
],
[
-1.2872282266616821,
1.7538084983825684,
-1.4096477031707764
],
[
2.597196578979492,
-0.6759969592094421,
-0.3056407570838928
],
[
-1.7133699655532837,
-2.084442615509033,
-1.176769733428955
],
[
0.7948610782623291,
-1.8656928539276123,
0.5357990264892578
],
[
2.2079858779907227,
1.7316867113113403,
1.9770517349243164
],
[
-0.278935968875885,
-2.0417709350585938,
0.880963921546936
],
[
0.9195051789283752,
-1.5133970975875854,
1.457437515258789
],
[
-0.006527559831738472,
0.9655026793479919,
1.0604472160339355
]
] | null |
[
[
25.695072174072266,
-0.6670770049095154,
-1.8132959604263306
],
[
-0.6670770049095154,
20.049325942993164,
-0.8946200013160706
],
[
-1.8132970333099365,
-0.8946200013160706,
26.244564056396484
]
] | true | null | null | -55.075203 | null | 2.809935 | 5.90725 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:26:22 |
2545423844650297593566552647642648128159051940245559517520802790577977756799904142136302807028689635911953677086179448395574894033275371361639264880210156
|
PO_2545423844650297593566552
|
{"materials-project-id": "mp-1179605", "temperature": 232, "hash": "5600237606314913062759184532041184930148928668298642204251091897050525900215824123586006219231748798570857753141392568500671646775355614525344529379511568", "id": "MD_5600237606314913062759184"}
|
MD_5600237606314913062759184
| null |
[
"Sb_iter1_1_mp-1179605_elastic_B222_dist03_2_232_4"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3560116307256158079964302217478028845319636409804814471262882173207365870883366860485439895777081036964389583873621474728913274319981594220964154326743083
|
CO_3560116307256158079964302
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb48
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 48 |
[
[
5.70173978805542,
-7.596693992614746,
0
],
[
5.70173978805542,
7.596693992614746,
0
],
[
0,
0,
23.146167755126953
]
] |
[
[
2.2569730281829834,
-1.149677038192749,
0.7866430282592773
],
[
2.2614400386810303,
-1.2535779476165771,
12.345025062561035
],
[
4.408353805541992,
2.6731159687042236,
0.843280017375946
],
[
4.414546012878418,
2.601573944091797,
12.424823760986328
],
[
4.4451751708984375,
-5.053986072540283,
0.7599679827690125
],
[
4.459342956542969,
-5.0194501876831055,
12.337276458740234
],
[
6.672109127044678,
-1.209373950958252,
0.7898390293121338
],
[
6.568525791168213,
-1.2344520092010498,
12.362595558166504
],
[
5.70131778717041,
-7.555722236633301,
3.132261037826538
],
[
5.7034478187561035,
-7.591064929962158,
14.696331024169922
],
[
7.982767105102539,
-3.799945116043091,
3.150428056716919
],
[
7.968135833740234,
-3.7018721103668213,
14.76124095916748
],
[
7.970956802368164,
3.810309886932373,
3.122546911239624
],
[
7.9209489822387695,
3.779320001602173,
14.7496976852417
],
[
4.486713886260986,
0.06365100294351578,
3.1298699378967285
],
[
4.4232177734375,
0.14937099814414978,
14.785097122192383
],
[
2.228701114654541,
1.289247989654541,
4.556591987609863
],
[
2.202116012573242,
1.2421259880065918,
16.298582077026367
],
[
4.441103935241699,
5.114925861358643,
4.643863201141357
],
[
4.486051082611084,
5.039463996887207,
16.234981536865234
],
[
4.356482028961182,
-2.5260860919952393,
4.6507649421691895
],
[
4.463254928588867,
-2.4649429321289062,
16.25470542907715
],
[
6.6004180908203125,
1.2765740156173706,
4.68459415435791
],
[
6.5999298095703125,
1.352084994316101,
16.18315315246582
],
[
2.184067964553833,
-1.2079099416732788,
7.0064377784729
],
[
2.2156870365142822,
-1.1755839586257935,
18.56382942199707
],
[
4.4797868728637695,
2.583188056945801,
6.984669208526611
],
[
4.4479570388793945,
2.5683789253234863,
18.580474853515625
],
[
4.450809001922607,
-4.967475891113281,
7.02396297454834
],
[
4.419241905212402,
-4.9696550369262695,
18.630922317504883
],
[
6.643214225769043,
-1.2301000356674194,
7.007862091064453
],
[
6.621415138244629,
-1.238224983215332,
18.536853790283203
],
[
5.733965873718262,
-7.526815891265869,
8.527585983276367
],
[
5.7051239013671875,
-7.516901969909668,
20.05592155456543
],
[
7.9752349853515625,
-3.6590449810028076,
8.555526733398438
],
[
7.978431224822998,
-3.7607669830322266,
20.102069854736328
],
[
7.954275131225586,
3.862549066543579,
8.5036039352417
],
[
7.945249080657959,
3.819221019744873,
20.13501739501953
],
[
4.517838954925537,
0.03603599965572357,
8.505803108215332
],
[
4.4356889724731445,
0.020779000595211983,
20.087339401245117
],
[
2.264090061187744,
1.3360300064086914,
10.87592601776123
],
[
2.2263081073760986,
1.2815699577331543,
22.364044189453125
],
[
4.340700149536133,
5.102744102478027,
10.871676445007324
],
[
4.413541793823242,
5.137801170349121,
22.422889709472656
],
[
4.5086212158203125,
-2.455811023712158,
10.895662307739258
],
[
4.48059606552124,
-2.4895949363708496,
22.530515670776367
],
[
6.613532066345215,
1.280248999595642,
10.897146224975586
],
[
6.556004047393799,
1.3648090362548828,
22.48979949951172
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9004478746197794663769221476088212321351018163359359636355790177010779123950377865093266662779940182934420341481708790175749670335760778775583759096319917
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.47480833530426025,
-0.2118285745382309,
0.4218830168247223
],
[
-0.5501413941383362,
0.1895284652709961,
0.30553188920021057
],
[
-0.07423335313796997,
0.022145789116621017,
-0.34459981322288513
],
[
0.16513608396053314,
0.17121629416942596,
-0.2789974808692932
],
[
-0.5234478116035461,
-0.08526989817619324,
0.36391809582710266
],
[
-0.4760228395462036,
-0.11663325130939484,
0.3043939173221588
],
[
0.17890815436840057,
0.4183811545372009,
-0.20418226718902588
],
[
0.6381445527076721,
0.46278682351112366,
0.07878860831260681
],
[
-0.0812908336520195,
-0.34736937284469604,
-0.239217609167099
],
[
0.0932198166847229,
-0.31826531887054443,
0.004338949918746948
],
[
0.14037944376468658,
0.46842506527900696,
-0.06340450048446655
],
[
0.12966571748256683,
-0.07674706727266312,
0.22138114273548126
],
[
-0.1603206843137741,
-0.36020025610923767,
-0.4414422810077667
],
[
0.0199225302785635,
-0.1942553073167801,
-0.33124494552612305
],
[
-0.022338949143886566,
-0.3790223002433777,
-0.5180917978286743
],
[
-0.12044596672058105,
-0.489046573638916,
-0.6950388550758362
],
[
-0.07500167191028595,
0.021531740203499794,
0.40104126930236816
],
[
-0.3242834210395813,
0.46870335936546326,
-0.17371773719787598
],
[
0.23667849600315094,
0.09282741695642471,
-0.36211341619491577
],
[
0.2774593234062195,
0.21752600371837616,
-0.5087417960166931
],
[
0.4390506446361542,
-0.09130936861038208,
0.24495872855186462
],
[
0.4550339877605438,
-0.19987457990646362,
0.2160579264163971
],
[
0.220809206366539,
0.26881319284439087,
0.5113745927810669
],
[
0.36497747898101807,
0.28211671113967896,
0.587605357170105
],
[
0.0872727781534195,
-0.14408600330352783,
0.039652831852436066
],
[
-0.10352075099945068,
-0.3793758153915405,
0.1220448836684227
],
[
0.46060916781425476,
0.28046494722366333,
-0.18923890590667725
],
[
0.4493568539619446,
0.2617471218109131,
-0.1438448131084442
],
[
0.20046265423297882,
-0.09157200157642365,
0.4245888292789459
],
[
0.229378804564476,
-0.1392686516046524,
0.36574578285217285
],
[
0.2129656970500946,
-0.23864787817001343,
-0.4138364791870117
],
[
0.016819020733237267,
-0.20518937706947327,
-0.3467293381690979
],
[
-0.13240544497966766,
0.3526739776134491,
0.11582895368337631
],
[
-0.06878416985273361,
0.3691239655017853,
0.18675002455711365
],
[
0.16792088747024536,
0.21995456516742706,
0.366317480802536
],
[
-0.01585187017917633,
0.36620786786079407,
0.3431774973869324
],
[
0.09467349201440811,
-0.22381699085235596,
-0.14385144412517548
],
[
0.12889418005943298,
-0.04127274081110954,
-0.2181561440229416
],
[
-0.1455296128988266,
0.18182401359081268,
0.4398808777332306
],
[
0.12781748175621033,
0.1382741928100586,
0.41737985610961914
],
[
-0.5630595684051514,
-0.11504389345645905,
-0.22851504385471344
],
[
-0.3621085286140442,
0.2289363443851471,
-0.27646613121032715
],
[
-0.6260253190994263,
0.07110747694969177,
-0.37940359115600586
],
[
-0.6171370148658752,
0.07910005003213882,
-0.34284141659736633
],
[
-0.25440433621406555,
-0.48003292083740234,
-0.08784346282482147
],
[
0.020747970789670944,
-0.17089112102985382,
0.04224875941872597
],
[
0.0040235500782728195,
-0.16456328332424164,
0.20823349058628082
],
[
0.2107790857553482,
-0.36993086338043213,
0.19831331074237823
]
] | null |
[
[
-56.84529495239258,
0.9465579986572266,
0.530879020690918
],
[
0.9465579986572266,
-49.736663818359375,
2.705120086669922
],
[
0.5308799743652344,
2.705120086669922,
-38.84092330932617
]
] | true | null | null | -178.390427 | null | 0.49795 | 0.858343 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:17:42 |
9041865447119322532651582543327266781675826703245243753203022730482187893797904516886166316567366771477433101305506660341023283303734226960668854269048108
|
PO_9041865447119322532651582
|
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
|
MD_1175204308310345149590984
| null |
[
"Sb_iter0_T232_0_mp-104_elastic_B222_dist03_0_3"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3580905983962800746789937547151978955984359803458257474456601341550023251594342110872556208935454798588809617468805082521282156836538723742621169098103113
|
CO_3580905983962800746789937
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
6.889286041259766,
0,
0
],
[
0,
6.889286041259766,
0
],
[
2.066786050796509,
0,
6.889286041259766
]
] |
[
[
0.06587199866771698,
0.13938400149345398,
0.20934900641441345
],
[
6.930025100708008,
0.039400000125169754,
3.769124984741211
],
[
6.913407802581787,
3.77687406539917,
0.09899699687957764
],
[
6.903615951538086,
3.7734100818634033,
3.769447088241577
],
[
3.8092310428619385,
0.13059799373149872,
0.2470639944076538
],
[
3.778707981109619,
0.01895800046622753,
3.774574041366577
],
[
3.792109966278076,
3.775743007659912,
0.11760199815034866
],
[
3.7762560844421387,
3.7748749256134033,
3.779794931411743
],
[
1.8945239782333374,
1.9000029563903809,
1.8989030122756958
],
[
1.8842869997024536,
1.8998719453811646,
5.560113906860352
],
[
1.9013129472732544,
5.660539150238037,
1.9029500484466553
],
[
1.874554991722107,
5.5491461753845215,
5.431180000305176
],
[
5.664450168609619,
1.904600977897644,
1.9080380201339722
],
[
5.651599884033203,
1.902737021446228,
5.579444885253906
],
[
5.643235206604004,
5.634665012359619,
1.9080380201339722
],
[
5.6085309982299805,
5.5430588722229,
5.469241142272949
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4463933130844706083206522206933990874627938047900884084638912904359001481271207593488314728835112031258068103116671027887889368938632983207149644408183694
| 1 |
VASP
|
DFT-PBE
| null |
[
[
4.6811981201171875,
3.913341999053955,
8.735912322998047
],
[
3.2222611904144287,
3.868795871734619,
-1.2275710105895996
],
[
2.4884824752807617,
-0.6718297600746155,
7.53835391998291
],
[
1.6558725833892822,
-1.4590728282928467,
-1.5698410272598267
],
[
0.7087193727493286,
3.5821964740753174,
11.676711082458496
],
[
-0.931136429309845,
1.7655131816864014,
-0.547684371471405
],
[
0.41006770730018616,
-0.7407260537147522,
9.46387004852295
],
[
-0.5760547518730164,
-0.9846622943878174,
-0.6222302913665771
],
[
0.6146775484085083,
1.0024160146713257,
0.6167777180671692
],
[
-0.409640371799469,
0.9248031973838806,
-9.507781982421875
],
[
0.9421135187149048,
-1.7698626518249512,
0.5226799845695496
],
[
-0.6649287343025208,
-3.582087516784668,
-11.655596733093262
],
[
-1.6818389892578125,
1.473649501800537,
1.6205124855041504
],
[
-2.5084755420684814,
0.5805378556251526,
-7.610652923583984
],
[
-3.2646005153656006,
-3.861952781677246,
1.26508367061615
],
[
-4.68673038482666,
-4.041083812713623,
-8.698590278625488
]
] | null |
[
[
69.2031478881836,
3.1564700603485107,
5.68186092376709
],
[
3.1564700603485107,
147.23948669433594,
5.1200947761535645
],
[
5.68186092376709,
5.1200947761535645,
143.3275604248047
]
] | true | null | null | -36.156403 | null | 6.467223 | 12.234378 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:15:25 |
10608547065351152378172725764246451938362771676176770571856343695315935452258267330410409599365274981747590897486583552553491216579219723131911682916104379
|
PO_1060854706535115237817272
|
{"materials-project-id": "mp-7761", "hash": "2164565307674838913500201364138125731935387646625322538171597948934117019257957345082945067077887664336723459623435706766839422424665877210760925335522098", "id": "MD_2164565307674838913500201"}
|
MD_2164565307674838913500201
| null |
[
"Sb_iter0_T232_6_mp-7761_elastic_B222_dist03_10_15"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3600784134249636590129477746110045277401448002297781150743660024537360670673607766438324339935590940237213160142628803732913827897284196014918515114687760
|
CO_3600784134249636590129477
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
7.570643901824951,
0,
0
],
[
0,
7.903984069824219,
0
],
[
0,
-2.1754090785980225,
7.251361846923828
]
] |
[
[
7.519961833953857,
0.313414990901947,
6.795815944671631
],
[
0.3833349943161011,
1.0539580583572388,
2.638819932937622
],
[
0.08599899709224701,
5.800340175628662,
1.1954389810562134
],
[
7.403264999389648,
4.587011814117432,
4.350931167602539
],
[
3.0799338817596436,
0.05171100050210953,
6.753860950469971
],
[
3.6905789375305176,
1.2719049453735352,
3.311901092529297
],
[
3.99454402923584,
5.572514057159424,
1.1178900003433228
],
[
3.971379041671753,
4.791996955871582,
4.679402828216553
],
[
2.0579819679260254,
3.6793830394744873,
2.137042999267578
],
[
1.8648829460144043,
2.521825075149536,
5.471027851104736
],
[
1.570207953453064,
-1.025285005569458,
4.418045997619629
],
[
2.1102828979492188,
5.2094831466674805,
7.07039213180542
],
[
6.044388771057129,
3.276679039001465,
2.1314759254455566
],
[
5.794014930725098,
2.7208139896392822,
6.141592025756836
],
[
5.784206867218018,
-0.8016510009765625,
4.6951398849487305
],
[
5.210187911987305,
0.35078901052474976,
0.903207004070282
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
586939464930862473219733132111065388255082432248417740595475549359113416775577178892829006551315602406766130816868765778942260174931700225209327727292370
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.03904347121715546,
-0.20242227613925934,
0.04566448926925659
],
[
-0.048143379390239716,
-0.24274714291095734,
-0.038958460092544556
],
[
-0.5726591944694519,
-0.024253960698843002,
0.04964860901236534
],
[
-0.19408564269542694,
-0.34011945128440857,
0.2877857983112335
],
[
0.9242966771125793,
0.7777857780456543,
0.4860900938510895
],
[
0.4246409833431244,
-0.17414122819900513,
0.024606620892882347
],
[
0.4993535280227661,
-0.05312781035900116,
0.36728033423423767
],
[
-0.2186640053987503,
-0.07628762722015381,
-0.34308385848999023
],
[
0.057902898639440536,
-0.4345391094684601,
-0.041335899382829666
],
[
-0.2220834493637085,
-0.15985584259033203,
-0.14628128707408905
],
[
0.845483660697937,
0.25665783882141113,
-0.5456563830375671
],
[
-0.2535953223705292,
-0.09689314663410187,
0.052513789385557175
],
[
-0.9441900849342346,
0.07510191202163696,
0.2635989785194397
],
[
-0.20303794741630554,
0.09377138316631317,
-0.16543985903263092
],
[
-0.5630520582199097,
0.4478141963481903,
-0.359854519367218
],
[
0.5067715048789978,
0.1531100869178772,
0.06337697803974152
]
] | null |
[
[
17.3204402923584,
2.396239995956421,
-0.25276899337768555
],
[
2.396239995956421,
18.362272262573242,
-2.3842530250549316
],
[
-0.25276899337768555,
-2.3842530250549316,
13.501811981201172
]
] | true | null | null | -60.953136 | null | 0.561584 | 1.302136 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:37:25 |
12462685852436106646431092461613535033302439205204279369333570863632850716026775448744247433470266481252305589199122256298600324314918946326080506660672283
|
PO_1246268585243610664643109
|
{"materials-project-id": "mp-7761", "temperature": 930, "hash": "8723377259784243212242054042116065963014409356276178874651275375318864690057185819165897028798181765122619049244485213327435160176187077289461982773018347", "id": "MD_8723377259784243212242054"}
|
MD_8723377259784243212242054
| null |
[
"Sb_iter2_6_mp-7761_elastic_B222_dist03_9_930_9"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3648703077397599423154766591724223232079338469142185500897058658529364040137498362010637573299492881048602844895548957575703034909475000213655009553353386
|
CO_3648703077397599423154766
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
8.719467163085938,
0,
0
],
[
0,
12.456381797790527,
0
],
[
0,
0,
9.581831932067871
]
] |
[
[
0.006453999783843756,
0.004925999790430069,
9.574861526489258
],
[
0.019385000690817833,
12.44445514678955,
4.791176795959473
],
[
8.712305068969727,
4.808633804321289,
0.007966999895870686
],
[
0.004486999940127134,
4.801242828369141,
4.797027111053467
],
[
4.794455051422119,
12.450979232788086,
9.578234672546387
],
[
4.800796985626221,
0.013224000111222267,
4.78509521484375
],
[
4.7957048416137695,
4.798295021057129,
0.0013760000001639128
],
[
4.775981903076172,
4.783584117889404,
4.797041893005371
],
[
8.714580535888672,
2.391556978225708,
2.393651008605957
],
[
8.716646194458008,
2.366365909576416,
7.188176155090332
],
[
0.002956999931484461,
7.1850361824035645,
2.401977062225342
],
[
0.018459999933838844,
7.198908805847168,
7.185110092163086
],
[
4.79793119430542,
2.384758949279785,
2.387233018875122
],
[
4.798678874969482,
2.389957904815674,
7.1858930587768555
],
[
4.800440788269043,
7.178409099578857,
2.3926150798797607
],
[
4.780231952667236,
7.206512928009033,
7.199406147003174
],
[
2.3995089530944824,
12.450331687927246,
2.369209051132202
],
[
2.396907091140747,
12.439793586730957,
7.199714183807373
],
[
2.3802850246429443,
4.783864974975586,
2.398746967315674
],
[
2.411431074142456,
4.774552822113037,
7.19838285446167
],
[
7.1672258377075195,
12.44636058807373,
2.3986730575561523
],
[
7.174584865570068,
0.005698999855667353,
7.185972213745117
],
[
7.181747913360596,
4.780020236968994,
2.394524097442627
],
[
7.17241096496582,
4.804251194000244,
7.176290035247803
],
[
2.375030040740967,
2.4085071086883545,
9.573809623718262
],
[
2.4019219875335693,
2.4036850929260254,
4.775607109069824
],
[
2.403959035873413,
7.189606189727783,
0.005187999922782183
],
[
2.4020979404449463,
7.189824104309082,
4.789065837860107
],
[
7.184998989105225,
2.3969409465789795,
0.005673999898135662
],
[
7.176610946655273,
2.3986189365386963,
4.795951843261719
],
[
7.1841888427734375,
7.188314914703369,
0.00559200020506978
],
[
7.187979221343994,
7.196671962738037,
4.788236141204834
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11260406035827796136878637098328776464843539797354867151473896131190476762921942973938645665147391846955102265331109498855637521679138787377935798512277730
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.5147801637649536,
-1.4792405366897583,
0.08769223839044571
],
[
1.4355883598327637,
-1.2986770868301392,
-0.02302207052707672
],
[
1.774960994720459,
0.2160823941230774,
-0.1596580594778061
],
[
1.7409257888793945,
0.23698070645332336,
0.0012718100333586335
],
[
-0.6522678732872009,
0.38141143321990967,
0.010181169956922531
],
[
-0.6420289278030396,
0.39940980076789856,
-0.006004389841109514
],
[
-0.3155409097671509,
0.44959068298339844,
0.0010416499571874738
],
[
-0.3086038827896118,
0.44336310029029846,
-0.013815970160067081
],
[
1.7856409549713135,
-0.3858989179134369,
0.08368787914514542
],
[
1.7562280893325806,
-0.03726727142930031,
-0.033434439450502396
],
[
1.5559425354003906,
1.4125752449035645,
-0.02812384068965912
],
[
1.4613926410675049,
1.339876651763916,
0.026110190898180008
],
[
-0.3205852508544922,
-0.4436130225658417,
-0.007305219769477844
],
[
-0.3277530074119568,
-0.43551382422447205,
0.013409599661827087
],
[
-0.6468409299850464,
-0.3951440453529358,
-0.010150309652090073
],
[
-0.6345764398574829,
-0.4163244962692261,
0.015965839847922325
],
[
0.6311439871788025,
0.41490238904953003,
-0.01594981923699379
],
[
0.6213642954826355,
0.4051630198955536,
0.024613190442323685
],
[
0.2971724569797516,
0.413027822971344,
-0.002806650009006262
],
[
0.26861023902893066,
0.42489850521087646,
-0.002963070059195161
],
[
-1.4192153215408325,
-1.391273021697998,
0.008691210299730301
],
[
-1.5530612468719482,
-1.5440055131912231,
-0.0595463290810585
],
[
-1.7891229391098022,
0.36738812923431396,
0.10806945711374283
],
[
-1.5993061065673828,
0.24149198830127716,
0.07930634170770645
],
[
0.30254361033439636,
-0.42980554699897766,
0.011304830200970173
],
[
0.28023475408554077,
-0.4300934076309204,
0.008225349709391594
],
[
0.6565523743629456,
-0.37947410345077515,
-0.029539549723267555
],
[
0.6475170254707336,
-0.39874422550201416,
0.012937280349433422
],
[
-1.7775135040283203,
-0.2546747028827667,
-0.04663832113146782
],
[
-1.6525980234146118,
-0.33672165870666504,
-0.04789547994732857
],
[
-1.5457931756973267,
1.5098012685775757,
-0.06355451792478561
],
[
-1.5460230112075806,
1.4005378484725952,
0.05785813927650452
]
] | null |
[
[
19.251758575439453,
0.029102999716997147,
-0.02990500070154667
],
[
0.029102999716997147,
33.302345275878906,
-0.13395799696445465
],
[
-0.02990500070154667,
-0.13395799696445465,
40.599151611328125
]
] | true | null | null | -115.902634 | null | 1.278619 | 2.190776 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:25:59 |
5003159764142688905033195747637830368496228648751554075731639687920888628866035528429576135723101766237880887315138554703010642775205386369226247724753956
|
PO_5003159764142688905033195
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T232_11_mp-10630_elastic_B222_dist03_2_14"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
3698488364249734516475398682397261322629065451399514017422743071318648590304546362618253060209762945228454902621004486105948299678533175204540855101874478
|
CO_3698488364249734516475398
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
12.456381797790527,
0,
0
],
[
0,
9.581831932067871,
0
],
[
0,
0,
9.581831932067871
]
] |
[
[
0.007424999959766865,
0.02439500018954277,
9.564055442810059
],
[
0.040382999926805496,
9.563078880310059,
4.7916951179504395
],
[
12.428136825561523,
4.833042144775391,
0.020779000595211983
],
[
0.0012610000558197498,
4.814732074737549,
4.805929183959961
],
[
4.811048984527588,
9.565217971801758,
9.572868347167969
],
[
4.826725006103516,
0.030104000121355057,
4.776196002960205
],
[
4.811369895935059,
4.805929183959961,
0.003459000028669834
],
[
4.761506080627441,
4.769124984741211,
4.8064751625061035
],
[
12.433917045593262,
2.388474941253662,
2.3905398845672607
],
[
12.43927001953125,
2.3238399028778076,
7.191259860992432
],
[
12.455177307128906,
7.1711859703063965,
2.4121220111846924
],
[
0.03794800117611885,
7.206756114959717,
7.183030128479004
],
[
4.8169708251953125,
2.372251033782959,
2.3745510578155518
],
[
4.818717002868652,
2.3850390911102295,
7.185176849365234
],
[
4.826105117797852,
7.1691999435424805,
2.3886051177978516
],
[
4.775003910064697,
7.240076065063477,
7.21884298324585
],
[
2.394479990005493,
9.56352424621582,
2.329474925994873
],
[
2.3878049850463867,
9.537240028381348,
7.21967887878418
],
[
2.3486011028289795,
4.769749164581299,
2.403844118118286
],
[
2.427661895751953,
4.7462849617004395,
7.216451168060303
],
[
7.146854877471924,
9.567706108093262,
2.4034409523010254
],
[
7.1656060218811035,
0.025968000292778015,
7.185378074645996
],
[
7.1852707862854,
4.760894775390625,
2.392656087875366
],
[
7.161067962646484,
4.822135925292969,
7.160872936248779
],
[
2.3354029655456543,
2.4319119453430176,
9.561540603637695
],
[
2.403409004211426,
2.4193899631500244,
4.752371788024902
],
[
2.405780076980591,
7.197196006774902,
0.013240000233054161
],
[
2.401262044906616,
7.198130130767822,
4.786139011383057
],
[
7.193314075469971,
2.401798963546753,
0.01451599970459938
],
[
7.171955108642578,
2.405927896499634,
4.803806781768799
],
[
7.189410209655762,
7.179690837860107,
0.014481999911367893
],
[
7.198665142059326,
7.201147079467773,
4.784000873565674
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12380534713408956044167350534126224659569372612312187533862381967103204668043754342561506309559305050756510651507566623130898132604840861458189923856132743
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.13776932656764984,
0.10946694016456604,
-0.010150889866054058
],
[
0.19045768678188324,
0.04576404020190239,
0.013514270074665546
],
[
0.2241257131099701,
-0.02229941077530384,
0.0775008276104927
],
[
0.24891453981399536,
0.036424119025468826,
-0.06948711723089218
],
[
0.34260571002960205,
0.02418513037264347,
0.022062400355935097
],
[
0.2908584475517273,
0.0011321499478071928,
-0.009242399595677853
],
[
0.3318174183368683,
-0.011912720277905464,
0.0013810700038447976
],
[
0.28976333141326904,
0.031896449625492096,
0.02233820967376232
],
[
0.23871293663978577,
0.03519336134195328,
-0.03687646985054016
],
[
0.2507458031177521,
-0.06571599841117859,
0.0498134084045887
],
[
0.18803024291992188,
-0.10786078125238419,
0.03864657133817673
],
[
0.17857439815998077,
-0.015150760300457478,
-0.020618390291929245
],
[
0.3198312520980835,
0.048681240528821945,
-0.04601021856069565
],
[
0.29716697335243225,
-0.01398697029799223,
0.009764290414750576
],
[
0.34659305214881897,
-0.05746809020638466,
0.05263901129364967
],
[
0.31323474645614624,
-0.041549090296030045,
-0.05683659017086029
],
[
-0.3407661020755768,
0.01894233003258705,
0.011287289671599865
],
[
-0.36931419372558594,
0.06434407085180283,
-0.03972687944769859
],
[
-0.38559359312057495,
0.0001242099970113486,
0.015499499626457691
],
[
-0.27507638931274414,
0.001597970025613904,
-0.031047290191054344
],
[
-0.12738199532032013,
-0.021511349827051163,
-0.02004753053188324
],
[
-0.13703887164592743,
0.017453860491514206,
-0.019746359437704086
],
[
-0.1695072203874588,
0.003795420052483678,
-0.045296769589185715
],
[
-0.2300908863544464,
0.010256829671561718,
0.0023344599176198244
],
[
-0.37760791182518005,
0.029746899381279945,
-0.014006320387125015
],
[
-0.3252295255661011,
-0.041893478482961655,
0.001615680055692792
],
[
-0.317499041557312,
-0.08170860260725021,
0.022547509521245956
],
[
-0.29226672649383545,
-0.015795940533280373,
-0.02024707943201065
],
[
-0.19141705334186554,
0.04087262973189354,
0.029462270438671112
],
[
-0.1885567456483841,
-0.009679519571363926,
0.024366140365600586
],
[
-0.20685511827468872,
-0.02706195041537285,
0.05085676163434982
],
[
-0.2550516724586487,
0.013667509891092777,
-0.006355340126901865
]
] | null |
[
[
-7.621166229248047,
0.048622000962495804,
-0.03628300130367279
],
[
0.048622000962495804,
-24.24403953552246,
0.002305000089108944
],
[
-0.03628300130367279,
0.0023040000814944506,
-24.396474838256836
]
] | true | null | null | -118.917732 | null | 0.268297 | 0.385905 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:56:13 |
631232902159107561933595429863226933909472054723519616787042271815902561333550446869167898811964887113293600396852309730151124627280176474040755961663800
|
PO_6312329021591075619335954
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T232_11_mp-10630_elastic_B222_dist03_0_15"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3711655302222045367153865602269879219410068178671381436884034317784422748359170342367489544567592405843635354371414047873474422951407585032970505918926455
|
CO_3711655302222045367153865
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
8.719467163085938,
0,
0
],
[
0,
8.719467163085938,
2.615839958190918
],
[
0,
0,
8.719467163085938
]
] |
[
[
0.05530799925327301,
0.24122999608516693,
0.08424100279808044
],
[
0.022082999348640442,
0.2644389867782593,
4.819512844085693
],
[
0.051826998591423035,
4.786458969116211,
8.774266242980957
],
[
0.014266000129282475,
4.786028861999512,
4.7891669273376465
],
[
4.790433883666992,
0.2430659979581833,
8.767091751098633
],
[
4.792850017547607,
0.2610119879245758,
4.822667121887207
],
[
4.789118766784668,
4.786465167999268,
8.7339448928833
],
[
4.7868499755859375,
4.786794185638428,
4.788886070251465
],
[
0.013120999559760094,
2.4010159969329834,
2.3977739810943604
],
[
0.05253399908542633,
2.398634910583496,
7.132384777069092
],
[
0.020018000155687332,
6.921623229980469,
2.3681139945983887
],
[
0.05657599866390228,
6.945940971374512,
7.100900173187256
],
[
4.789507865905762,
2.3973898887634277,
2.3972229957580566
],
[
4.78941011428833,
2.4001219272613525,
7.172060012817383
],
[
4.792595863342285,
6.926571846008301,
2.362499952316284
],
[
4.788547039031982,
6.944536209106445,
7.140077114105225
],
[
2.3955090045928955,
0.2505840063095093,
2.427799940109253
],
[
2.3951098918914795,
0.10621199756860733,
7.251836776733398
],
[
2.3958089351654053,
4.787580966949463,
2.397646903991699
],
[
2.399945020675659,
4.783137798309326,
7.173904895782471
],
[
7.168898105621338,
0.24736599624156952,
2.4303090572357178
],
[
7.1283721923828125,
0.12052500247955322,
7.211420059204102
],
[
7.171562194824219,
4.784149169921875,
2.397047996520996
],
[
7.130801200866699,
4.783050060272217,
7.130965232849121
],
[
2.395677089691162,
2.4028470516204834,
8.732418060302734
],
[
2.398437023162842,
2.3989291191101074,
4.787257194519043
],
[
2.3959848880767822,
7.078516960144043,
8.656282424926758
],
[
2.3959100246429443,
6.9354681968688965,
4.755168914794922
],
[
7.132063865661621,
2.405208110809326,
8.774518966674805
],
[
7.170996189117432,
2.4012839794158936,
4.789857864379883
],
[
7.129875183105469,
7.066722869873047,
8.694863319396973
],
[
7.171986103057861,
6.939077854156494,
4.75614595413208
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12025792992632273009000499442246771100781598811963765749357638130309483306172319980620870366612447000721790707022803075995787241432420503493092321906950584
| 1 |
VASP
|
DFT-PBE
| null |
[
[
8.341670036315918,
17.308124542236328,
10.563108444213867
],
[
3.28721284866333,
20.727447509765625,
2.1773841381073
],
[
7.464939117431641,
-1.72709321975708,
7.655119895935059
],
[
2.932574510574341,
-1.8538715839385986,
-0.4719349145889282
],
[
-0.3918440043926239,
18.082382202148438,
5.462563514709473
],
[
-0.08828242123126984,
21.108896255493164,
2.393907308578491
],
[
-0.5136510133743286,
-1.532324194908142,
2.871288776397705
],
[
-0.4209732711315155,
-0.7285963892936707,
-0.5303331017494202
],
[
2.932061195373535,
1.8241056203842163,
0.480528861284256
],
[
7.479169845581055,
1.7530686855316162,
-7.714410305023193
],
[
3.2876999378204346,
-20.671567916870117,
-2.1574862003326416
],
[
8.323079109191895,
-17.36972427368164,
-10.553841590881348
],
[
-0.43027040362358093,
0.7350879311561584,
0.528452455997467
],
[
-0.5294337272644043,
1.5281741619110107,
-2.86040997505188
],
[
-0.10591527819633484,
-21.088468551635742,
-2.4081900119781494
],
[
-0.393619179725647,
-18.10621452331543,
-5.443573951721191
],
[
0.11080764979124069,
19.655590057373047,
2.881425142288208
],
[
0.1992260217666626,
11.843783378601074,
6.618650436401367
],
[
0.4200119376182556,
-0.5356962084770203,
0.23515638709068298
],
[
0.5084099769592285,
-1.5667691230773926,
-2.6150176525115967
],
[
-2.927838087081909,
18.787696838378906,
2.928541898727417
],
[
-8.095667839050293,
13.447957038879395,
1.613589882850647
],
[
-3.05977725982666,
-1.6461315155029297,
0.2838541269302368
],
[
-7.7882866859436035,
-2.476486921310425,
-7.593686103820801
],
[
0.5470958352088928,
1.569929599761963,
2.61360502243042
],
[
0.41424819827079773,
0.5334425568580627,
-0.23425714671611786
],
[
0.1896839439868927,
-11.842826843261719,
-6.619480609893799
],
[
0.11948218941688538,
-19.65570831298828,
-2.8727219104766846
],
[
-7.8230814933776855,
2.481966018676758,
7.611155986785889
],
[
-3.0444443225860596,
1.6482481956481934,
-0.2770730257034302
],
[
-8.048952102661133,
-13.455262184143066,
-1.6434205770492554
],
[
-2.8955070972442627,
-18.778919219970703,
-2.9226231575012207
]
] | null |
[
[
181.20167541503906,
-0.049306001514196396,
-0.025787999853491783
],
[
-0.049306001514196396,
468.4728698730469,
71.00746154785156
],
[
-0.025787999853491783,
71.00746154785156,
202.82041931152344
]
] | true | null | null | -46.946796 | null | 11.793603 | 21.962799 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:52:32 |
12952626797102318491416889203751506283426964578765081481251309187052703464588492818138748643388300013673804694160708193683264926072624106843895323637551463
|
PO_1295262679710231849141688
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T232_11_mp-10630_elastic_B222_dist03_8_16"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
377862036013753042322480276112846005410595585258385367133375752481079627835840267796803337246257246185645462709810833868053359550613386026826658951798900
|
CO_3778620360137530423224802
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
8.719467163085938,
0,
0
],
[
0,
8.719467163085938,
0
],
[
0,
0,
12.456381797790527
]
] |
[
[
0.04326799884438515,
0.05820399895310402,
12.429932594299316
],
[
0.07158999890089035,
0.02950800023972988,
4.790493011474609
],
[
8.701518058776855,
4.819852828979492,
0.009464000351727009
],
[
0.006376999896019697,
4.80665922164917,
4.803749084472656
],
[
4.798759937286377,
8.712974548339844,
12.443757057189941
],
[
4.811432838439941,
0.031072000041604042,
4.781030178070068
],
[
4.799067974090576,
4.799595832824707,
0.0031399999279528856
],
[
4.762044906616211,
4.7721757888793945,
4.80371618270874
],
[
8.70801067352295,
2.391763925552368,
2.390887975692749
],
[
8.709548950195312,
2.3449480533599854,
7.195562839508057
],
[
0.03930100053548813,
7.13270378112793,
2.4086709022521973
],
[
0.06548800319433212,
7.162028789520264,
7.197021961212158
],
[
4.803887844085693,
2.3798649311065674,
2.3786818981170654
],
[
4.804756164550781,
2.390415906906128,
7.184982776641846
],
[
4.810728073120117,
7.1650800704956055,
2.388983964920044
],
[
4.771821022033691,
7.220990180969238,
7.21682596206665
],
[
2.4013020992279053,
8.713896751403809,
2.344619035720825
],
[
2.3972480297088623,
8.6917724609375,
7.217533111572266
],
[
2.366934061050415,
4.772643089294434,
2.400667905807495
],
[
2.4269330501556396,
4.754364013671875,
7.208683013916016
],
[
7.116434097290039,
0.03235799819231033,
2.402306079864502
],
[
7.133299827575684,
0.058841999620199203,
7.198750019073486
],
[
7.1797261238098145,
4.76635217666626,
2.3925890922546387
],
[
7.164286136627197,
4.811478137969971,
7.172804832458496
],
[
2.35745906829834,
2.4257659912109375,
12.44163990020752
],
[
2.408160924911499,
2.415958881378174,
4.762740135192871
],
[
2.4104020595550537,
7.188665866851807,
0.003930000122636557
],
[
2.4064700603485107,
7.187078952789307,
4.788401126861572
],
[
7.188220977783203,
2.4029319286346436,
0.004970999900251627
],
[
7.170038223266602,
2.4053149223327637,
4.801711082458496
],
[
7.151247024536133,
7.141292095184326,
12.45413875579834
],
[
7.154623031616211,
7.153834819793701,
4.785122871398926
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7406071092451185449562877236449885061096166001559346055666431879901829732157110322627876316000844108096471977353046969520421266341873123714938611473247324
| 1 |
VASP
|
DFT-PBE
| null |
[
[
7.230767726898193,
7.17141056060791,
-2.7440264225006104
],
[
8.051003456115723,
8.259636878967285,
-0.09203915297985077
],
[
1.8109155893325806,
-0.9268217086791992,
-1.6201176643371582
],
[
2.1572067737579346,
-0.6774646639823914,
0.3026815950870514
],
[
-0.6790282130241394,
1.679593563079834,
-1.449887752532959
],
[
-0.6956092119216919,
2.0405611991882324,
0.32322999835014343
],
[
-0.7077585458755493,
-0.6736062169075012,
0.1048019602894783
],
[
-0.5734199285507202,
-0.5236256122589111,
0.285224050283432
],
[
2.241727113723755,
0.3518475890159607,
-0.16565890610218048
],
[
1.6145068407058716,
1.2137399911880493,
1.4145143032073975
],
[
7.722538948059082,
-7.478232383728027,
-0.06480874866247177
],
[
6.722503185272217,
-7.102300643920898,
2.808194398880005
],
[
-0.6152005195617676,
0.5725257992744446,
-0.2884680926799774
],
[
-0.7127346992492676,
0.730084240436554,
-0.057955048978328705
],
[
-0.7230076193809509,
-2.228868246078491,
-0.21775749325752258
],
[
-0.5195627808570862,
-1.7226544618606567,
1.3547743558883667
],
[
0.5205563902854919,
2.154175281524658,
-0.010053359903395176
],
[
0.739372193813324,
1.8218445777893066,
1.451561450958252
],
[
0.5940847992897034,
-0.6090146899223328,
-0.2662835717201233
],
[
0.6671354174613953,
-0.6527421474456787,
-0.17031072080135345
],
[
-7.374515533447266,
7.7677435874938965,
-0.06365551799535751
],
[
-7.0770697593688965,
6.6219611167907715,
2.7813258171081543
],
[
-2.2159218788146973,
-0.3980150818824768,
-0.10781808197498322
],
[
-1.4097450971603394,
-0.8864338397979736,
1.4795717000961304
],
[
0.6863217353820801,
0.707839846611023,
0.14929728209972382
],
[
0.537602424621582,
0.579138457775116,
0.24672119319438934
],
[
0.5534458756446838,
-1.7246075868606567,
-1.6524665355682373
],
[
0.7100889682769775,
-2.0689027309417725,
0.19635599851608276
],
[
-1.6738041639328003,
0.7171114683151245,
-1.5814623832702637
],
[
-1.9716050624847412,
0.46536895632743835,
0.25339943170547485
],
[
-7.271068572998047,
-7.1083197593688965,
-2.777141809463501
],
[
-8.339754104614258,
-8.072831153869629,
0.17823201417922974
]
] | null |
[
[
115.61396026611328,
0.9130629897117615,
-0.12390100210905075
],
[
0.9130640029907227,
113.87577056884766,
0.14002999663352966
],
[
-0.12389999628067017,
0.14002999663352966,
81.11647033691406
]
] | true | null | null | -100.759262 | null | 4.072111 | 11.608353 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:02:01 |
8726506555538326928316432688059406176502347933952674016135241398299710899975970746568073697018876605841624887070316640338155149301794890541548362243402439
|
PO_8726506555538326928316432
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T930_11_mp-10630_elastic_B222_dist03_4_8"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3810117518566778433223706709455504454934670016024110128818734014304094406803943932790852681358650470914005734426646140427561552090460720909775847896853604
|
CO_3810117518566778433223706
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
0,
6.2448039054870605,
0
],
[
11.303546905517578,
0,
0
],
[
0,
-0.0778300017118454,
-8.8117036819458
]
] |
[
[
1.092527985572815,
0.04201100021600723,
-1.076254963874817
],
[
1.1152199506759644,
-0.02694999985396862,
-5.469205856323242
],
[
5.41947078704834,
0.054958000779151917,
-1.0500210523605347
],
[
5.439912796020508,
0.0029639999847859144,
-5.459331035614014
],
[
1.0992920398712158,
3.136009931564331,
-1.0701940059661865
],
[
1.110442042350769,
3.130000114440918,
-5.480039119720459
],
[
5.451784133911133,
3.158440113067627,
-1.0617469549179077
],
[
5.417215824127197,
3.09368896484375,
-5.459298133850098
],
[
3.229875087738037,
3.052328109741211,
-3.3475799560546875
],
[
3.233499050140381,
2.9688498973846436,
-7.746997833251953
],
[
7.59656286239624,
3.0472519397735596,
-3.3331589698791504
],
[
7.6240057945251465,
3.032792091369629,
-7.752787113189697
],
[
3.2620089054107666,
6.1634321212768555,
-3.3586390018463135
],
[
3.2633070945739746,
6.133388996124268,
-7.751067161560059
],
[
7.620376110076904,
6.168006896972656,
-3.3496720790863037
],
[
7.584787845611572,
-0.0661970004439354,
-7.727639198303223
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10435649318500750713458723718032138112370866922604740491442349191395254119666914181408878734666413274493491739174228255911292665132035692198992395676043546
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.6321853995323181,
-0.06588338315486908,
0.007562229875475168
],
[
0.5428061485290527,
-0.09066647291183472,
0.003593429923057556
],
[
1.2112956047058105,
-0.08005716651678085,
-0.07514411956071854
],
[
1.1552132368087769,
-0.09132438153028488,
-0.0539533793926239
],
[
0.54226154088974,
-0.07309126853942871,
0.009356340393424034
],
[
0.5294018983840942,
-0.04503557085990906,
-0.02753547951579094
],
[
1.108260989189148,
-0.02778048999607563,
-0.025203440338373184
],
[
1.192876935005188,
0.01054747961461544,
-0.061249859631061554
],
[
-0.9919306039810181,
0.032148659229278564,
0.06453564763069153
],
[
-1.0201184749603271,
0.17476342618465424,
0.025748150423169136
],
[
-0.6634435653686523,
0.0818943977355957,
-0.004046920221298933
],
[
-0.6744062900543213,
0.04078831151127815,
0.005882420111447573
],
[
-1.1435909271240234,
0.07907020300626755,
0.11688677221536636
],
[
-1.1567652225494385,
-0.03431709110736847,
0.03419164940714836
],
[
-0.6443520784378052,
0.058738451451063156,
0.003789830021560192
],
[
-0.6195839047431946,
0.030175700783729553,
-0.024447090923786163
]
] | null |
[
[
-8.278693199157715,
1.0841970443725586,
-0.4513629972934723
],
[
1.0841970443725586,
3.1953399181365967,
-0.38787299394607544
],
[
-0.4513629972934723,
-0.38787299394607544,
-11.565529823303223
]
] | true | null | null | -62.579159 | null | 0.868554 | 1.216262 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:46:41 |
3734584766208531008599259454695030469438390597379936338093972872231028964823416875503809254728255075561812905590223965186319571554553055992019720008217982
|
PO_3734584766208531008599259
|
{"materials-project-id": "mp-1179605", "hash": "12265661922494233890476901655254622092759086175030227421670766003204419637840772962315132130972685476296488861239772121144343121818478291992601179885718836", "id": "MD_1226566192249423389047690"}
|
MD_1226566192249423389047690
| null |
[
"Sb_iter0_T232_1_mp-1179605_elastic_B222_dist03_0_1"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3824000856336557546866551137262332206866214238242762054580783118333951343838857705512405131979107921362022859620168414394990850850556982580488549415783328
|
CO_3824000856336557546866551
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb17
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 17 |
[
[
8.220158576965332,
0,
0
],
[
0,
8.220158576965332,
0
],
[
0,
0,
8.220158576965332
]
] |
[
[
7.648136138916016,
7.818819046020508,
7.9703497886657715
],
[
2.792602062225342,
2.01045298576355,
3.581784963607788
],
[
4.28080415725708,
7.438317775726318,
0.7009639739990234
],
[
6.564977169036865,
0.3938789963722229,
2.4052469730377197
],
[
0.4362510144710541,
4.78205680847168,
0.6253290176391602
],
[
2.442678928375244,
6.017233848571777,
2.3593099117279053
],
[
4.632909774780273,
3.2948899269104004,
7.767913818359375
],
[
6.565642833709717,
3.3113269805908203,
2.258955955505371
],
[
0.2946690022945404,
3.4760940074920654,
4.651724815368652
],
[
2.3705520629882812,
4.809981822967529,
6.492984771728516
],
[
4.648032188415527,
0.06880900263786316,
4.911840915679932
],
[
6.6725311279296875,
1.855862021446228,
6.210123062133789
],
[
0.2908729910850525,
7.065727233886719,
4.133275032043457
],
[
2.040268898010254,
7.8132500648498535,
6.473727226257324
],
[
4.429553031921387,
4.562314987182617,
3.7961831092834473
],
[
6.322414875030518,
5.795862197875977,
6.060813903808594
],
[
2.5332040786743164,
1.64382004737854,
0.7306950092315674
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10988309226823945013438528972638592527992610674740135655809278569942299433238281422200443907928816156179147735717667551230704140612953774931779081672490549
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.15159718692302704,
-0.5478782653808594,
-0.23353199660778046
],
[
-0.12350921332836151,
0.49128472805023193,
0.3201359212398529
],
[
0.11009041965007782,
0.3692246973514557,
-0.4549666941165924
],
[
-0.38860389590263367,
-0.1521385908126831,
0.38060450553894043
],
[
0.17756548523902893,
0.08998586982488632,
-0.35302966833114624
],
[
-0.32370179891586304,
0.050051771104335785,
-0.018470780923962593
],
[
0.32286614179611206,
0.5022249221801758,
0.494282990694046
],
[
0.049180369824171066,
0.05118376016616821,
-0.5257675051689148
],
[
0.3239688277244568,
0.4815245568752289,
-0.26499566435813904
],
[
-0.11441343277692795,
0.07094141840934753,
-0.13270391523838043
],
[
0.5030217170715332,
-0.21447381377220154,
-0.14250977337360382
],
[
-0.4816306531429291,
-0.5257664322853088,
0.16648322343826294
],
[
-0.1947529911994934,
-0.16951541602611542,
0.35404178500175476
],
[
0.1423395723104477,
-0.147756889462471,
-0.12434796243906021
],
[
-0.2873581647872925,
-0.42724817991256714,
0.5590798258781433
],
[
0.25546324253082275,
0.23507684469223022,
0.020002299919724464
],
[
-0.1221068724989891,
-0.15685224533081055,
-0.04440341144800186
]
] | null |
[
[
1.3154150247573853,
-0.23574599623680115,
-1.8428800106048584
],
[
-0.23574599623680115,
0.2547979950904846,
-0.607807993888855
],
[
-1.8428800106048584,
-0.607807993888855,
5.4130859375
]
] | true | null | null | -66.57972 | null | 0.501631 | 0.775105 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:45:58 |
8176160325474843910509911348897264368441607428731904219477993319121813985566627277066406011905763091374953096390171765379280068734416363091746440675057064
|
PO_8176160325474843910509911
|
{"materials-project-id": "mp-7761", "temperature": 232, "hash": "6774213934135675701540773796729302629317554541035381100152130003466711489090000370856816777870328604323851771860481613575171186235492398971819959733875247", "id": "MD_6774213934135675701540773"}
|
MD_6774213934135675701540773
| null |
[
"Sb_iter2_6_mp-7761_interstitials_BCC2_interTd_232_1"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3844954979875188047272580669000999050028180182581355672008859420403322591304854282840371989975838350324164207352779313410234996079197459180058555755507797
|
CO_3844954979875188047272580
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
6.889286041259766,
0,
0
],
[
0,
6.889286041259766,
2.066786050796509
],
[
0,
0,
6.889286041259766
]
] |
[
[
0.09593500196933746,
0.13515500724315643,
6.913222789764404
],
[
0.10645700246095657,
0.13512900471687317,
3.798980951309204
],
[
0.0027199999894946814,
3.793205976486206,
6.910455226898193
],
[
0.002707999898120761,
3.7895519733428955,
3.786979913711548
],
[
3.7835450172424316,
0.033987998962402344,
6.896180152893066
],
[
3.7879769802093506,
0.060311999171972275,
3.781609058380127
],
[
3.7839601039886475,
3.784032106399536,
6.894834995269775
],
[
3.7686820030212402,
3.774522066116333,
3.7888131141662598
],
[
1.8841760158538818,
1.892590045928955,
1.8916480541229248
],
[
1.8888319730758667,
1.8734209537506104,
5.673895835876465
],
[
1.8947720527648926,
5.62452507019043,
1.8959230184555054
],
[
1.9099980592727661,
5.64374303817749,
5.665012836456299
],
[
5.678647994995117,
1.8883349895477295,
1.8880200386047363
],
[
5.668758869171143,
1.896286964416504,
5.661694049835205
],
[
5.595157146453857,
5.52990198135376,
1.8754620552062988
],
[
5.571537017822266,
5.5691680908203125,
5.658275127410889
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5744487078941797284242553618960744271952047731638537483553183459663156732271670636243192752621700331501756708788417597357824388751286532888404873935692371
| 1 |
VASP
|
DFT-PBE
| null |
[
[
9.713489532470703,
16.79540252685547,
6.003085136413574
],
[
9.117069244384766,
20.724197387695312,
1.562629222869873
],
[
4.20416784286499,
-1.7402241230010986,
3.448505163192749
],
[
1.4560034275054932,
-0.8331376910209656,
-0.879299521446228
],
[
-1.004509449005127,
9.640620231628418,
2.7409746646881104
],
[
-1.5890368223190308,
12.176743507385254,
0.5788218975067139
],
[
-1.5349267721176147,
-1.8965235948562622,
1.4398306608200073
],
[
-0.708938717842102,
-0.68180251121521,
-0.4990558326244354
],
[
0.8450640439987183,
0.764333963394165,
0.479352205991745
],
[
1.573304533958435,
2.098191976547241,
-1.475889801979065
],
[
1.0677143335342407,
-11.634313583374023,
-0.4762694239616394
],
[
1.1806597709655762,
-10.11532974243164,
-2.7870798110961914
],
[
-1.5455175638198853,
0.8979445695877075,
1.0338873863220215
],
[
-4.185719966888428,
1.7765753269195557,
-3.734053134918213
],
[
-8.994488716125488,
-20.472625732421875,
-1.4492852687835693
],
[
-9.594311714172363,
-17.500144958496094,
-5.986150741577148
]
] | null |
[
[
187.61328125,
18.636632919311523,
5.384419918060303
],
[
18.636632919311523,
168.43710327148438,
7.178492069244385
],
[
5.384419918060303,
7.178492069244385,
66.97814178466797
]
] | true | null | null | -25.949997 | null | 9.662496 | 22.694826 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:36:24 |
13334802414791589654731569001882937492611436625933438327111175843971436959308456892018943669862956715771321695161114605047284202457991824185686832663356194
|
PO_1333480241479158965473156
|
{"materials-project-id": "mp-7761", "hash": "2164565307674838913500201364138125731935387646625322538171597948934117019257957345082945067077887664336723459623435706766839422424665877210760925335522098", "id": "MD_2164565307674838913500201"}
|
MD_2164565307674838913500201
| null |
[
"Sb_iter0_T930_6_mp-7761_elastic_B222_dist03_8_17"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3856943024775534993877555985566070985569738719678343325079998635380265417180220187353315916811151475527622449464905650076615911133032130612740230135269016
|
CO_3856943024775534993877555
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb48
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 48 |
[
[
3.991218090057373,
-9.875701904296875,
0
],
[
3.991218090057373,
9.875701904296875,
0
],
[
0,
0,
23.146167755126953
]
] |
[
[
2.1992580890655518,
-1.236456036567688,
0.8123810291290283
],
[
2.283034086227417,
-1.2686049938201904,
12.3543701171875
],
[
4.3806538581848145,
2.6111230850219727,
0.8565289974212646
],
[
4.4292402267456055,
2.62819504737854,
12.43131160736084
],
[
4.409489154815674,
-5.007248878479004,
0.8323379755020142
],
[
4.437809944152832,
-5.016777038574219,
12.325108528137207
],
[
6.602626800537109,
-1.1576329469680786,
0.8316599726676941
],
[
6.638404846191406,
-1.1787099838256836,
12.402606964111328
],
[
0.05480699986219406,
0.03175999969244003,
3.1052629947662354
],
[
0.019317999482154846,
-0.034814998507499695,
14.693117141723633
],
[
2.2107009887695312,
3.8787689208984375,
3.1776089668273926
],
[
2.2826690673828125,
3.878606081008911,
14.731829643249512
],
[
2.2476909160614014,
-3.7537949085235596,
3.132399082183838
],
[
2.2262449264526367,
-3.770911931991577,
14.678409576416016
],
[
4.487005233764648,
0.08327499777078629,
3.156291961669922
],
[
4.446347236633301,
0.08405900001525879,
14.777989387512207
],
[
2.266235113143921,
1.2696720361709595,
4.638920783996582
],
[
2.2081310749053955,
1.3153929710388184,
16.218067169189453
],
[
4.421051025390625,
5.109728813171387,
4.683865070343018
],
[
4.39703893661499,
5.072925090789795,
16.236347198486328
],
[
4.362411975860596,
-2.463085889816284,
4.708846092224121
],
[
4.3866472244262695,
-2.427633047103882,
16.209671020507812
],
[
6.647686004638672,
1.3029580116271973,
4.704431056976318
],
[
6.5540080070495605,
1.3144279718399048,
16.256023406982422
],
[
2.179560899734497,
-1.2134950160980225,
7.023022174835205
],
[
2.2206718921661377,
-1.1802630424499512,
18.565523147583008
],
[
4.4708170890808105,
2.6022539138793945,
7.057788848876953
],
[
4.412344932556152,
2.565063953399658,
18.57723045349121
],
[
4.459324836730957,
-4.998717784881592,
7.004279136657715
],
[
4.377079963684082,
-5.0247368812561035,
18.541885375976562
],
[
6.588919162750244,
-1.225864052772522,
6.990190029144287
],
[
6.656999111175537,
-1.2405489683151245,
18.509906768798828
],
[
0.10183800011873245,
0.06733699887990952,
8.58694839477539
],
[
0.06401299685239792,
0.07668299973011017,
20.09304428100586
],
[
2.2573390007019043,
3.872061014175415,
8.546380043029785
],
[
2.2469658851623535,
3.844770908355713,
20.149192810058594
],
[
2.2808940410614014,
-3.7232859134674072,
8.51713752746582
],
[
2.269834041595459,
-3.786475896835327,
20.13792610168457
],
[
4.443459987640381,
0.07772699743509293,
8.50264835357666
],
[
4.3903350830078125,
-0.01126800011843443,
20.107812881469727
],
[
2.2520930767059326,
1.343230962753296,
10.857039451599121
],
[
2.2277579307556152,
1.3435200452804565,
22.46650505065918
],
[
4.415528774261475,
5.1063151359558105,
10.868144035339355
],
[
4.4026408195495605,
5.063593864440918,
22.45750617980957
],
[
4.504714012145996,
-2.4935779571533203,
10.865584373474121
],
[
4.385639190673828,
-2.442780017852783,
22.510011672973633
],
[
6.6055498123168945,
1.3653279542922974,
10.864116668701172
],
[
6.634827136993408,
1.3785309791564941,
22.41497230529785
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8324610777246148690203616432532851537949356452907904150400555705075758125817104993914356111764783418086490867325880792850902211861862675750622717281826348
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.16806760430335999,
0.12761588394641876,
0.15027983486652374
],
[
-0.166612446308136,
0.18151715397834778,
-0.03187571093440056
],
[
-0.44019782543182373,
0.09778045117855072,
0.08996468037366867
],
[
-0.6753280162811279,
0.19057554006576538,
0.0030414799693971872
],
[
-0.33300766348838806,
0.02726127952337265,
0.20118610560894012
],
[
-0.2561776638031006,
-0.037787001579999924,
0.24583980441093445
],
[
0.33353862166404724,
0.36970391869544983,
-0.45674052834510803
],
[
0.3457747995853424,
0.3496471047401428,
-0.5115661025047302
],
[
2.618320941925049,
-1.7676305770874023,
-1.9925423860549927
],
[
2.238760471343994,
-1.4007474184036255,
-1.3117705583572388
],
[
0.4394214153289795,
0.21418194472789764,
-0.22374102473258972
],
[
0.18069283664226532,
0.15032419562339783,
-0.48035958409309387
],
[
1.6371934413909912,
0.7725192308425903,
-1.663109540939331
],
[
1.6660908460617065,
0.8183364868164062,
-1.5932592153549194
],
[
-0.4889964163303375,
-0.31767693161964417,
-0.3802437484264374
],
[
-0.732666552066803,
-0.14133068919181824,
-0.673258364200592
],
[
0.2795776128768921,
0.31109851598739624,
0.43460506200790405
],
[
0.3621942400932312,
0.18563076853752136,
0.5272732973098755
],
[
-1.368860125541687,
-0.7636623382568359,
1.2274755239486694
],
[
-1.069743037223816,
-0.6247307658195496,
1.35122549533844
],
[
-0.29646769165992737,
-0.2518311142921448,
0.2360379546880722
],
[
-0.3940455913543701,
-0.5911020636558533,
0.41995376348495483
],
[
-2.173121452331543,
1.653045415878296,
2.475259304046631
],
[
-1.449998378753662,
1.403153419494629,
1.9403095245361328
],
[
0.7081276178359985,
-0.12018688023090363,
-0.562823474407196
],
[
0.4292565882205963,
-0.4238014817237854,
-0.4931606650352478
],
[
-0.35820090770721436,
0.462210088968277,
-0.3296245336532593
],
[
-0.4715537130832672,
0.24799133837223053,
-0.14078867435455322
],
[
-1.6122863292694092,
0.9355531930923462,
-1.4819166660308838
],
[
-0.9251348972320557,
0.5367676019668579,
-0.8018237948417664
],
[
-1.5241135358810425,
-1.0152201652526855,
-1.6205610036849976
],
[
-2.2354187965393066,
-1.4243594408035278,
-2.0089476108551025
],
[
1.5703362226486206,
1.345073938369751,
1.5233914852142334
],
[
2.0717215538024902,
1.8387278318405151,
2.0784900188446045
],
[
1.9725127220153809,
-0.9479219913482666,
1.8932584524154663
],
[
1.3154231309890747,
-0.5823282599449158,
1.211120843887329
],
[
0.4316151440143585,
-0.4415419399738312,
0.3799114227294922
],
[
0.3886092007160187,
-0.13721534609794617,
0.22363165020942688
],
[
-0.5248109698295593,
0.06494583934545517,
0.3852376639842987
],
[
-0.06249304860830307,
0.2663838863372803,
0.18961450457572937
],
[
0.008972199633717537,
-0.11046130210161209,
0.10489802062511444
],
[
-0.10188501328229904,
-0.10117015987634659,
-0.11771584302186966
],
[
-0.34006908535957336,
0.051419779658317566,
-0.21163785457611084
],
[
-0.3161889612674713,
0.15368303656578064,
-0.35313960909843445
],
[
-0.7082937359809875,
-0.27336591482162476,
-0.16759678721427917
],
[
-0.46588608622550964,
-0.4226413369178772,
-0.2760910093784332
],
[
0.3823888599872589,
-0.45297130942344666,
0.22764508426189423
],
[
0.27932581305503845,
-0.40558212995529175,
0.36452561616897583
]
] | null |
[
[
0.41357100009918213,
0.11753600090742111,
0.07549499720335007
],
[
0.11753600090742111,
-9.556222915649414,
6.9093918800354
],
[
0.07549499720335007,
6.9093918800354,
-2.2308359146118164
]
] | true | null | null | -179.035355 | null | 1.257582 | 3.735016 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:38:35 |
3737787795572160606592206778694619242645139047157100114526640552725159949815271681695195467823904021330957240499098511409146809960784190389619576291432085
|
PO_3737787795572160606592206
|
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
|
MD_1175204308310345149590984
| null |
[
"Sb_iter0_T232_0_mp-104_elastic_B222_dist03_2_19"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3857702055375670035094629634155089213028233627923179847670356003873368288523758115325604316145898013300323342254965160546870482470155312562932711276495093
|
CO_3857702055375670035094629
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb15
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 15 |
[
[
6.2448039054870605,
0,
0
],
[
0,
8.695035934448242,
0
],
[
-0.0778300017118454,
0,
8.8117036819458
]
] |
[
[
0.2778399884700775,
1.1803339719772339,
5.296291828155518
],
[
0.23262999951839447,
5.530181884765625,
0.8948550224304199
],
[
5.533804893493652,
5.3375091552734375,
5.6884918212890625
],
[
5.159805774688721,
1.0845320224761963,
1.29830801486969
],
[
3.256696939468384,
1.1947499513626099,
5.5424299240112305
],
[
3.179163932800293,
5.659494876861572,
1.0200339555740356
],
[
2.1156790256500244,
5.685370922088623,
5.238249778747559
],
[
3.14949893951416,
3.742422103881836,
3.0501010417938232
],
[
3.2515621185302734,
2.5071609020233154,
8.150103569030762
],
[
3.1758649349212646,
8.263127326965332,
2.6173930168151855
],
[
3.0744099617004395,
7.596426963806152,
7.376489162445068
],
[
0.25189098715782166,
3.186444044113159,
3.0899739265441895
],
[
6.015425205230713,
3.1356730461120605,
7.7881011962890625
],
[
0.11341899633407593,
7.424890995025635,
3.6773180961608887
],
[
0.023264000192284584,
7.8300018310546875,
7.982451915740967
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6253446916475104742775802789289031371187012028262746140810792802587368853140474150354812515145985998994470272727919458713420054662793638381577952516101867
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.027276409789919853,
0.12461098283529282,
0.037252578884363174
],
[
-0.2709522247314453,
-0.021690480411052704,
0.13578952848911285
],
[
-0.13174034655094147,
-0.20284317433834076,
0.15906400978565216
],
[
0.3207773268222809,
0.05916653946042061,
-0.5724162459373474
],
[
0.014646800234913826,
-0.3110302686691284,
-0.27888748049736023
],
[
0.18670235574245453,
0.3897498548030853,
-0.15216785669326782
],
[
0.405931293964386,
0.16508732736110687,
-0.20806041359901428
],
[
0.07227960228919983,
-0.6281806826591492,
0.7219746708869934
],
[
-0.19110482931137085,
0.2970805764198303,
0.4182156026363373
],
[
-0.2650449872016907,
-0.7310382127761841,
0.5805509090423584
],
[
0.08547469973564148,
0.2803824543952942,
-0.31903278827667236
],
[
-0.25307589769363403,
0.08078765124082565,
0.5495109558105469
],
[
0.33072561025619507,
0.5391164422035217,
-0.09850852191448212
],
[
-0.11326029896736145,
-0.06161433830857277,
-0.5068417191505432
],
[
-0.16409894824028015,
0.02035159058868885,
-0.46632981300354004
]
] | null |
[
[
1.3373409509658813,
2.014946937561035,
-1.4182490110397339
],
[
2.014946937561035,
1.7448550462722778,
-4.986398220062256
],
[
-1.4182490110397339,
-4.986398220062256,
3.0441160202026367
]
] | true | null | null | -59.155991 | null | 0.528359 | 0.970415 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:15:18 |
11955956683180810524095893880679973304154324050067437170260558575426781545130693334138169351472298527624662449171927156747986533711361762913978323440335649
|
PO_1195595668318081052409589
|
{"materials-project-id": "mp-1179605", "temperature": 232, "hash": "5600237606314913062759184532041184930148928668298642204251091897050525900215824123586006219231748798570857753141392568500671646775355614525344529379511568", "id": "MD_5600237606314913062759184"}
|
MD_5600237606314913062759184
| null |
[
"Sb_iter1_1_mp-1179605_vacancies_Vac_0_232_3"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
3858752319210512513452744971978856119025578582968549374776979264241845203143800983020124469312305722091321022456346525215921612090491419397942444134302547
|
CO_3858752319210512513452744
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb2
|
Sb
|
A
|
[
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 2 |
[
[
4.347517967224121,
0,
0
],
[
0,
3.1224019527435303,
0
],
[
0,
0.0389150008559227,
4.4058518409729
]
] |
[
[
3.2380409240722656,
0.09423699975013733,
3.3277370929718018
],
[
1.1094770431518555,
3.067080020904541,
1.0781149864196777
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2971349450143285706585840000627378758090351949392175368963971496534181480928929817558102220437257554629381189779280713234983294354775752945817653213124980
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.05155928060412407,
-0.05345141142606735,
-0.062346529215574265
],
[
-0.05155935883522034,
0.05345141887664795,
0.06234648823738098
]
] | null |
[
[
0.0680679976940155,
-0.02142699994146824,
-0.041829001158475876
],
[
-0.02142699994146824,
-0.02491600066423416,
-0.04951100051403046
],
[
-0.041829001158475876,
-0.04951100051403046,
0.05068200081586838
]
] | true | null | null | -8.178266 | null | 0.096967 | 0.096967 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:37:37 |
5116033888883941766400295724670851857581542048132591732159845868113425121898619104355958136041599801582731743674661906215654453225557630159384961383460296
|
PO_5116033888883941766400295
|
{"materials-project-id": "mp-1179605", "hash": "12265661922494233890476901655254622092759086175030227421670766003204419637840772962315132130972685476296488861239772121144343121818478291992601179885718836", "id": "MD_1226566192249423389047690"}
|
MD_1226566192249423389047690
| null |
[
"Sb_iter0_T232_1_mp-1179605_5"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3858871156060082593413822243263051569847293126620635487907572742318938348616643945051331377482006748317172678897600439847790068118730506510277257285151691
|
CO_3858871156060082593413822
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
8.719467163085938,
0,
0
],
[
0,
8.719467163085938,
0
],
[
0,
0,
8.719467163085938
]
] |
[
[
0.1283549964427948,
0.13146500289440155,
0.12657099962234497
],
[
0.09628500044345856,
0.0879639983177185,
4.784804821014404
],
[
0.08485999703407288,
4.790733814239502,
0.09233900159597397
],
[
0.025472000241279602,
4.789838790893555,
4.78884220123291
],
[
4.787115097045898,
0.0901850014925003,
0.09143099933862686
],
[
4.790809154510498,
0.030381999909877777,
4.784042835235596
],
[
4.788680076599121,
4.788718223571777,
0.026342999190092087
],
[
4.77993106842041,
4.7821149826049805,
4.787961006164551
],
[
0.021831000223755836,
2.3986010551452637,
2.399549961090088
],
[
0.0873899981379509,
2.3916850090026855,
7.095917224884033
],
[
0.08922699838876724,
7.094587802886963,
2.403907060623169
],
[
0.13237500190734863,
7.061556816101074,
7.057774066925049
],
[
4.788520812988281,
2.3971800804138184,
2.3976049423217773
],
[
4.789553165435791,
2.3983569145202637,
7.160672187805176
],
[
4.790589809417725,
7.157751083374023,
2.3991479873657227
],
[
4.781604766845703,
7.102145195007324,
7.098538875579834
],
[
2.400887966156006,
0.022942999377846718,
2.3901190757751465
],
[
2.401660919189453,
0.08517900109291077,
7.099580764770508
],
[
2.394484043121338,
4.782110214233398,
2.4022109508514404
],
[
2.4055590629577637,
4.779776096343994,
7.165297985076904
],
[
7.091277122497559,
0.08780299872159958,
2.4026401042938232
],
[
7.055644989013672,
0.130389004945755,
7.058164119720459
],
[
7.160830974578857,
4.78179407119751,
2.399915933609009
],
[
7.093603134155273,
4.789102077484131,
7.092483043670654
],
[
2.3919620513916016,
2.4054689407348633,
0.022662999108433723
],
[
2.4030420780181885,
2.4046568870544434,
4.7794270515441895
],
[
2.403796911239624,
7.095757007598877,
0.09391599893569946
],
[
2.402189016342163,
7.162598133087158,
4.785466194152832
],
[
7.097292900085449,
2.4036049842834473,
0.09292399883270264
],
[
7.1591291427612305,
2.4015560150146484,
4.7882819175720215
],
[
7.0600481033325195,
7.0577921867370605,
0.12941999733448029
],
[
7.097977161407471,
7.0981879234313965,
4.784025192260742
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3172751130686323231998884711488868959475877766470962811501085876248020688888624873699237618474183975264658648399655344895064234365919790007736107368994950
| 1 |
VASP
|
DFT-PBE
| null |
[
[
5.682624340057373,
5.658138275146484,
5.79781436920166
],
[
5.230471611022949,
5.300434112548828,
-0.7055798768997192
],
[
5.262313365936279,
-0.7548462748527527,
5.163563251495361
],
[
2.4434359073638916,
-0.5260648131370544,
-0.49865925312042236
],
[
-0.6946329474449158,
5.354975700378418,
5.3549346923828125
],
[
-0.5319846868515015,
2.4148874282836914,
-0.5008701086044312
],
[
-0.49512824416160583,
-0.505028247833252,
2.4323017597198486
],
[
-0.5274505615234375,
-0.5203050971031189,
-0.5331400036811829
],
[
2.453247547149658,
0.4747096002101898,
0.5288912057876587
],
[
5.268214225769043,
0.8136390447616577,
-5.301488876342773
],
[
5.243736743927002,
-5.201821804046631,
0.6716545224189758
],
[
5.6562604904174805,
-5.724189758300781,
-5.709896087646484
],
[
-0.550739049911499,
0.5387598276138306,
0.5348667502403259
],
[
-0.5285637378692627,
0.5009081363677979,
-2.4042983055114746
],
[
-0.5373679399490356,
-2.4484691619873047,
0.5254632234573364
],
[
-0.6665993332862854,
-5.355160236358643,
-5.370938777923584
],
[
0.5070796608924866,
2.4430007934570312,
0.5589810013771057
],
[
0.7290673851966858,
5.353978633880615,
-5.3180341720581055
],
[
0.5386431813240051,
-0.5328958034515381,
0.5333762168884277
],
[
0.45138049125671387,
-0.44919994473457336,
-2.4418067932128906
],
[
-5.181224822998047,
5.255794525146484,
0.6786866784095764
],
[
-5.705397129058838,
5.614004611968994,
-5.720980644226074
],
[
-2.443903684616089,
-0.47810691595077515,
0.5325160026550293
],
[
-5.2049078941345215,
-0.7371764183044434,
-5.231367588043213
],
[
0.5473843216896057,
0.46893376111984253,
2.4424619674682617
],
[
0.5256214141845703,
0.5219322443008423,
-0.5244373679161072
],
[
0.6578185558319092,
-5.358720779418945,
5.2868146896362305
],
[
0.5294514894485474,
-2.4233217239379883,
-0.5159181356430054
],
[
-5.268152236938477,
0.7544592022895813,
5.244363307952881
],
[
-2.4063501358032227,
0.48744550347328186,
-0.5119324922561646
],
[
-5.696444034576416,
-5.684623718261719,
5.665737152099609
],
[
-5.287954807281494,
-5.2561187744140625,
-0.6631363034248352
]
] | null |
[
[
196.52935791015625,
0.06734099984169006,
0.05986800044775009
],
[
0.06734099984169006,
196.40843200683594,
0.14290300011634827
],
[
0.05986800044775009,
0.14290300011634827,
196.8655242919922
]
] | true | null | null | -84.653275 | null | 5.110704 | 9.895524 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:22:06 |
8501167639647303610774622221790440321162796846376126519485446654721275872017636244345565009895838290171735373753689364707628908055397115372783460323186292
|
PO_8501167639647303610774622
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T232_11_mp-10630_elastic_B222_dist03_9_13"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
391622517991635851379377660459028923576340444705418426275836714644504101372794029582659746402435658286087375007297971201635679508821494830317131617366602
|
CO_3916225179916358513793776
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb17
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 17 |
[
[
7.780002117156982,
0,
0
],
[
0,
7.780002117156982,
0
],
[
0,
0,
7.780002117156982
]
] |
[
[
2.3982250690460205,
4.152669906616211,
2.0040640830993652
],
[
5.6428542137146,
7.050867080688477,
2.010869026184082
],
[
0.8763920068740845,
4.662177085876465,
4.488670825958252
],
[
3.6436209678649902,
6.169270038604736,
7.682572841644287
],
[
1.721107006072998,
0.4944149851799011,
1.9447029829025269
],
[
5.395516872406006,
2.6509950160980225,
1.8804570436477661
],
[
7.6601948738098145,
1.9290989637374878,
3.985335111618042
],
[
3.339505910873413,
1.9728529453277588,
4.2710280418396
],
[
2.3784520626068115,
7.092923164367676,
4.844631195068359
],
[
4.22314977645874,
5.214619159698486,
4.0025811195373535
],
[
4.5179009437561035,
1.2262879610061646,
7.446226119995117
],
[
2.5788629055023193,
3.3248960971832275,
7.210049152374268
],
[
7.574055194854736,
4.904187202453613,
1.7430989742279053
],
[
0.19916999340057373,
6.88421106338501,
7.309206008911133
],
[
6.178612232208252,
4.388426780700684,
5.987401962280273
],
[
7.448685169219971,
1.9858189821243286,
7.77536678314209
],
[
5.872340202331543,
7.5449371337890625,
4.842385768890381
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3523044145230491600938768933777822044144037319065809301991309199010741338600455487957509784004838806686152471925392361452130597052557276219713370999209747
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.4513869285583496,
-0.34264546632766724,
0.36144009232521057
],
[
-0.12426748126745224,
0.1384362429380417,
-0.1422942578792572
],
[
-0.8810765743255615,
-0.23652933537960052,
0.8685922622680664
],
[
-0.27804645895957947,
-0.36477527022361755,
-0.034631580114364624
],
[
0.024733299389481544,
0.07096008211374283,
0.32535600662231445
],
[
0.1469745934009552,
0.5434249639511108,
1.7498352527618408
],
[
0.08831430971622467,
-0.3171612024307251,
-0.15526774525642395
],
[
0.4089469611644745,
0.2267536073923111,
-0.17916837334632874
],
[
-0.9145011901855469,
0.9066004157066345,
0.5693173408508301
],
[
0.9390118718147278,
-0.813730776309967,
-0.5378173589706421
],
[
-0.4018310606479645,
-0.30940788984298706,
-1.113808035850525
],
[
-0.4372500777244568,
-0.25932976603507996,
-1.9059185981750488
],
[
-1.3586937189102173,
0.2679368853569031,
-0.06834842264652252
],
[
0.1081477627158165,
-0.06070118024945259,
-0.3940892815589905
],
[
-0.0006209699786268175,
-0.23527343571186066,
0.7681215405464172
],
[
0.9508152604103088,
0.1513480246067047,
-0.9374588131904602
],
[
0.277882844209671,
0.6338580846786499,
0.8262894749641418
]
] | null |
[
[
20.991209030151367,
2.6701509952545166,
0.027861999347805977
],
[
2.6701509952545166,
22.35843276977539,
3.990652084350586
],
[
0.027861999347805977,
3.9906530380249023,
21.11231231689453
]
] | true | null | null | -63.829731 | null | 1.029887 | 1.972553 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:51:31 |
12548261532016597729870641921081944540818701894089467254450578952269177941103867050774702948468959962228149444619505065889178022849073818460818654997693078
|
PO_1254826153201659772987064
|
{"materials-project-id": "mp-7761", "temperature": 930, "hash": "8723377259784243212242054042116065963014409356276178874651275375318864690057185819165897028798181765122619049244485213327435160176187077289461982773018347", "id": "MD_8723377259784243212242054"}
|
MD_8723377259784243212242054
| null |
[
"Sb_iter2_6_mp-7761_interstitials_BCC2_db100_930_3"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3930559081165223212891291886082030065310135505412486889413300879503031486298361287911343081964990261355941150319317607451083086020282024239946588158013153
|
CO_3930559081165223212891291
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
6.205383777618408,
0,
0
],
[
0,
6.205383777618408,
0
],
[
1.8616149425506592,
0,
6.205383777618408
]
] |
[
[
2.012346029281616,
6.203225135803223,
6.1967339515686035
],
[
5.877121925354004,
6.190180778503418,
3.150336980819702
],
[
0.17585599422454834,
3.238255023956299,
0.0586480014026165
],
[
6.2219061851501465,
2.97660493850708,
3.0929811000823975
],
[
5.179168224334717,
0.10546799749135971,
6.009871006011963
],
[
3.017570972442627,
6.13547420501709,
3.1119940280914307
],
[
3.058116912841797,
3.186347007751465,
0.1480959951877594
],
[
3.0026841163635254,
2.9913740158081055,
3.05287504196167
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8723353528053197639627142303260682158042451446091661599207518267038980883385963057633060311735444947695655891163679772756298732309636795220873190649038182
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.04464656114578247,
0.12356892228126526,
-0.01869364082813263
],
[
0.4702582061290741,
-0.12463895231485367,
-0.4430343210697174
],
[
-0.4012397825717926,
-0.19569838047027588,
0.21965497732162476
],
[
-0.22059527039527893,
0.2098832130432129,
-0.188360795378685
],
[
0.011055490002036095,
0.08033522218465805,
0.6644890904426575
],
[
-0.5898144245147705,
-0.12226185202598572,
-0.17307919263839722
],
[
0.6058024764060974,
-0.15961198508739471,
-0.18600209057331085
],
[
0.0799712985754013,
0.188431516289711,
0.12502989172935486
]
] | null |
[
[
4.39263916015625,
0.035464998334646225,
2.3816208839416504
],
[
0.035464998334646225,
1.0316619873046875,
0.2236649990081787
],
[
2.3816208839416504,
0.2236649990081787,
0.5145670175552368
]
] | true | null | null | -32.18528 | null | 0.479474 | 0.669419 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:30:05 |
7623441399897917343359177946554234950542162951664925661350940385667189034832796908860464666276305389790761314837665754311994985132408190103334861352967495
|
PO_7623441399897917343359177
|
{"materials-project-id": "mp-133", "temperature": 232, "hash": "9890234894463978372076872985965940430664548332898370771677914748458157419005037571221696658115707970098169119329892436141011636208320548251984290042426968", "id": "MD_9890234894463978372076872"}
|
MD_9890234894463978372076872
| null |
[
"Sb_iter1_2_mp-133_elastic_B222_dist03_10_232_3"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
3938632998610235944155630134770433742103720578057180549461921885008413647324466897961880304382489157162640622961846021607691512670223438899108978352429310
|
CO_3938632998610235944155630
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
7.570643901824951,
0,
0
],
[
0,
7.903984069824219,
0
],
[
0,
2.1754090785980225,
7.251361846923828
]
] |
[
[
0.032308001071214676,
0.5545290112495422,
0.5061920285224915
],
[
0.1065870001912117,
1.6248929500579834,
4.347743034362793
],
[
7.439824104309082,
5.608427047729492,
4.794963836669922
],
[
7.530002117156982,
4.671582221984863,
1.6753770112991333
],
[
3.711993932723999,
7.525651931762695,
0.2996929883956909
],
[
3.817333936691284,
8.899327278137207,
4.299304008483887
],
[
3.7872979640960693,
5.710506916046143,
7.040166854858398
],
[
3.9064629077911377,
4.936762809753418,
3.4111459255218506
],
[
1.8936079740524292,
2.4796268939971924,
2.059767007827759
],
[
2.018264055252075,
3.6830480098724365,
5.6325459480285645
],
[
1.7040050029754639,
7.7063679695129395,
6.202175140380859
],
[
1.9511140584945679,
6.84234619140625,
2.7027409076690674
],
[
5.561890125274658,
2.5449581146240234,
1.9658010005950928
],
[
5.584554195404053,
3.3549599647521973,
5.645691871643066
],
[
5.781350135803223,
7.715516090393066,
6.198986053466797
],
[
5.738564968109131,
7.211732864379883,
2.6788721084594727
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6430442674172951654823537269819156586083212048060086068541882565129693959911953184569474165578058816189627695866205777111518950687780000098122919963990860
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.12622389197349548,
0.29321619868278503,
0.2886955440044403
],
[
-0.08333331346511841,
0.061337441205978394,
-0.21071860194206238
],
[
0.23698383569717407,
-0.1748276650905609,
-0.11491843312978745
],
[
0.2320946455001831,
0.2961519956588745,
-0.3516021966934204
],
[
-0.023125410079956055,
-0.17378297448158264,
0.37011203169822693
],
[
-0.26114797592163086,
-0.13483460247516632,
-0.3310529589653015
],
[
-0.040713321417570114,
-0.06841515004634857,
-0.04933350160717964
],
[
0.10022369027137756,
-0.7014793157577515,
-0.03199382126331329
],
[
0.015253799967467785,
0.10324066132307053,
-0.09091843664646149
],
[
-0.07142014801502228,
-0.16536810994148254,
-0.13224411010742188
],
[
0.020731329917907715,
0.06376204639673233,
0.34547582268714905
],
[
-0.3490034341812134,
0.41704875230789185,
-0.12838326394557953
],
[
0.04365301877260208,
-0.1338513046503067,
0.13260717689990997
],
[
0.07885094732046127,
0.38403335213661194,
-0.08598475158214569
],
[
-0.025219600647687912,
0.1312221884727478,
0.5663917660713196
],
[
-0.0001008100007311441,
-0.19746440649032593,
-0.17601236701011658
]
] | null |
[
[
12.9209623336792,
-0.6671389937400818,
0.38158199191093445
],
[
-0.6671389937400818,
12.166132926940918,
-1.507680058479309
],
[
0.38158199191093445,
-1.507680058479309,
13.3828763961792
]
] | true | null | null | -62.460392 | null | 0.366579 | 0.709325 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:03:00 |
3905982144202348228840370539100748123382112264572065460612945576242456132202430357668854123505588780537110252215146948847740784555143312212772076840869379
|
PO_3905982144202348228840370
|
{"materials-project-id": "mp-7761", "temperature": 232, "hash": "6774213934135675701540773796729302629317554541035381100152130003466711489090000370856816777870328604323851771860481613575171186235492398971819959733875247", "id": "MD_6774213934135675701540773"}
|
MD_6774213934135675701540773
| null |
[
"Sb_iter2_6_mp-7761_elastic_B222_dist03_8_232_1"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3961332517159574817925554102326197627758148237503269219005983755959039428818176196423009920550550339006095880607053246953681520076170224916242570757388075
|
CO_3961332517159574817925554
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
8.066999435424805,
0,
0
],
[
0,
6.205383777618408,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
0.005313000176101923,
0.019175000488758087,
6.17933988571167
],
[
0.04908299818634987,
6.167013168334961,
3.101361036300659
],
[
8.024144172668457,
3.145895004272461,
0.024980999529361725
],
[
8.063191413879395,
3.1214969158172607,
3.120795965194702
],
[
3.111699104309082,
6.1699910163879395,
6.191032886505127
],
[
3.13313889503479,
0.027428999543190002,
3.080724000930786
],
[
3.1122419834136963,
3.110161066055298,
0.0022299999836832285
],
[
3.045954942703247,
3.060375928878784,
3.12106990814209
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4721695397288134670311327487450953821019689812716270175658033938988319466417592899042533936153226420862828346239389603668433603409703421046651592392519783
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.7074050903320312,
0.1508510857820511,
-0.017953090369701385
],
[
0.7347121834754944,
-0.04051541909575462,
0.03417275846004486
],
[
0.7571108341217041,
-0.215974822640419,
0.04134206101298332
],
[
0.6303056478500366,
0.059388309717178345,
-0.0684954822063446
],
[
-0.7380242347717285,
-0.06752440333366394,
0.060884419828653336
],
[
-0.6645956039428711,
0.03704066947102547,
-0.04485926032066345
],
[
-0.7364673018455505,
0.119327612221241,
-0.040860291570425034
],
[
-0.690268337726593,
-0.042538419365882874,
0.03578086942434311
]
] | null |
[
[
-11.30164623260498,
0.15371599793434143,
0.02973400056362152
],
[
0.15371599793434143,
0.6663519740104675,
-0.141183003783226
],
[
0.02973400056362152,
-0.141183003783226,
0.42838001251220703
]
] | true | null | null | -31.469412 | null | 0.716972 | 0.788398 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:09:13 |
11300974425743549279433335791059136099450382014611251045397888894110946634225606008270092602401074582962878339009329324942042272699937299332935773419555769
|
PO_1130097442574354927943333
|
{"materials-project-id": "mp-133", "hash": "1531921544206064124007380567577226770532996707798244072992707761808477953927453709011479087869652669633370820609163606794407949159849602282969049486806577", "id": "MD_1531921544206064124007380"}
|
MD_1531921544206064124007380
| null |
[
"Sb_iter0_T930_2_mp-133_elastic_B222_dist03_0_11"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
3975345556264179233558253557526106390573205236767812069557336023321763333920403641510776008393207252626262569855633257968592586046447197352444249151908462
|
CO_3975345556264179233558253
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb48
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 48 |
[
[
3.991218090057373,
-6.912992000579834,
0
],
[
3.991218090057373,
6.912992000579834,
0
],
[
0,
0,
23.146167755126953
]
] |
[
[
2.268976926803589,
-1.1612180471420288,
0.8539190292358398
],
[
2.3472940921783447,
-1.230404019355774,
12.406966209411621
],
[
4.421841144561768,
2.6217329502105713,
0.8391450047492981
],
[
4.459502220153809,
2.568437099456787,
12.367201805114746
],
[
4.483631134033203,
-5.002929210662842,
0.8652349710464478
],
[
4.43455696105957,
-4.8960089683532715,
12.436362266540527
],
[
6.634308815002441,
-1.1589499711990356,
0.8609610199928284
],
[
6.570540904998779,
-1.252274990081787,
12.460165023803711
],
[
0.06497099995613098,
0.03600100055336952,
3.081235885620117
],
[
0.024356000125408173,
-0.02824700064957142,
14.680938720703125
],
[
2.2532858848571777,
3.820507049560547,
3.1765830516815186
],
[
2.314805030822754,
3.801424026489258,
14.698548316955566
],
[
2.2276198863983154,
-3.7285609245300293,
3.104485034942627
],
[
2.2206339836120605,
-3.659993886947632,
14.647897720336914
],
[
4.432413101196289,
0.013332000002264977,
3.1840579509735107
],
[
4.4057230949401855,
0.09728199988603592,
14.71545124053955
],
[
2.2193949222564697,
1.297521948814392,
4.5945539474487305
],
[
2.210131883621216,
1.2553069591522217,
16.294845581054688
],
[
4.360504150390625,
5.04849100112915,
4.737077236175537
],
[
4.44752311706543,
5.020195007324219,
16.324787139892578
],
[
4.3162431716918945,
-2.448498010635376,
4.693220138549805
],
[
4.394904136657715,
-2.406219005584717,
16.27559471130371
],
[
6.582693099975586,
1.2319309711456299,
4.704885959625244
],
[
6.59591007232666,
1.3889000415802002,
16.25229263305664
],
[
2.2095649242401123,
-1.1782890558242798,
7.025811195373535
],
[
2.288115978240967,
-1.224223017692566,
18.525104522705078
],
[
4.422677040100098,
2.6169350147247314,
7.005283832550049
],
[
4.443766117095947,
2.5836360454559326,
18.506797790527344
],
[
4.442852973937988,
-4.911664962768555,
7.008541107177734
],
[
4.40681791305542,
-4.939370155334473,
18.54613494873047
],
[
6.606414794921875,
-1.1683030128479004,
6.982021808624268
],
[
6.632918834686279,
-1.1820369958877563,
18.509199142456055
],
[
0.1206979975104332,
0.12992799282073975,
8.574993133544922
],
[
0.07745300233364105,
0.04169899970293045,
20.14319610595703
],
[
6.186305046081543,
-3.0526440143585205,
8.587873458862305
],
[
2.2414960861206055,
3.7639169692993164,
20.1783447265625
],
[
2.281805992126465,
-3.7028939723968506,
8.610690116882324
],
[
2.3054580688476562,
-3.690700054168701,
20.168481826782227
],
[
4.448588848114014,
0.0817210003733635,
8.544194221496582
],
[
4.376461029052734,
0.007120999973267317,
20.091991424560547
],
[
2.2623279094696045,
1.339063048362732,
10.817699432373047
],
[
2.275636911392212,
1.2224379777908325,
22.32206916809082
],
[
4.378780841827393,
5.039877891540527,
10.813628196716309
],
[
4.484416961669922,
5.060906887054443,
22.318531036376953
],
[
4.475415229797363,
-2.500019073486328,
10.895249366760254
],
[
4.471185207366943,
-2.4820070266723633,
22.544645309448242
],
[
6.6100640296936035,
1.278980016708374,
10.837909698486328
],
[
6.571010112762451,
1.394888997077942,
22.41623878479004
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5590946159842796893871570201713729844064238434177442521120805195295862909712538012504197760740925737429192531929316293886708203505808065375318565381079078
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.131619691848755,
0.8556703329086304,
2.252635955810547
],
[
2.1580214500427246,
1.2687233686447144,
1.5331705808639526
],
[
-0.6788077354431152,
-0.8104268312454224,
-0.41933274269104004
],
[
-0.5891922116279602,
-0.7949727177619934,
-0.20477892458438873
],
[
0.431566059589386,
2.9172205924987793,
3.8545467853546143
],
[
0.193963885307312,
2.4904799461364746,
4.657572269439697
],
[
-3.0544748306274414,
0.5295504331588745,
0.6425025463104248
],
[
-3.5231106281280518,
1.2070788145065308,
1.526793122291565
],
[
3.035423517227173,
0.4903862476348877,
-3.8700363636016846
],
[
2.444615125656128,
1.2774112224578857,
-3.713542938232422
],
[
2.2659482955932617,
-1.741196870803833,
-1.931317925453186
],
[
1.8046884536743164,
-2.0684268474578857,
-1.1179214715957642
],
[
-0.19216139614582062,
3.2238476276397705,
-1.7159183025360107
],
[
-0.008975090458989143,
3.826982259750366,
-2.328420400619507
],
[
-0.7554481029510498,
0.1256125122308731,
-0.36319997906684875
],
[
-0.6040584444999695,
-0.08053170889616013,
0.028609490022063255
],
[
1.0335354804992676,
-0.27224934101104736,
0.19716815650463104
],
[
1.0493245124816895,
-0.11686129122972488,
-0.49955055117607117
],
[
1.0556117296218872,
-3.624652862548828,
1.435376524925232
],
[
0.691131055355072,
-3.568795680999756,
1.4133304357528687
],
[
-2.4574637413024902,
1.3685427904129028,
2.2221217155456543
],
[
-2.0858547687530518,
1.3445401191711426,
1.511483073234558
],
[
-3.029242515563965,
-0.20969600975513458,
4.718983173370361
],
[
-2.4420599937438965,
-1.552979588508606,
4.455463886260986
],
[
1.3979229927062988,
0.1751439869403839,
0.3190124034881592
],
[
0.9403108954429626,
0.35012710094451904,
0.4632023870944977
],
[
-2.799494981765747,
-1.6595474481582642,
-2.1062769889831543
],
[
-2.3879311084747314,
-1.660903811454773,
-1.4213396310806274
],
[
0.7693852782249451,
4.486291885375977,
-2.666729688644409
],
[
0.8405296802520752,
3.7237513065338135,
-1.4391850233078003
],
[
-2.7627458572387695,
1.2779513597488403,
-4.141742706298828
],
[
-3.5442073345184326,
-0.12378005683422089,
-3.8190364837646484
],
[
2.260092258453369,
-2.0026912689208984,
4.385184288024902
],
[
2.6827046871185303,
-0.47517186403274536,
4.116278648376465
],
[
0.1177089512348175,
-3.660478115081787,
1.9328787326812744
],
[
0.038941700011491776,
-2.4779505729675293,
1.1213458776474
],
[
2.4508731365203857,
2.01306414604187,
1.7731064558029175
],
[
1.8622496128082275,
1.8169461488723755,
1.298396110534668
],
[
-0.8289800882339478,
0.022032450884580612,
-0.09909749031066895
],
[
-0.14972920715808868,
0.2554022967815399,
-0.02965622954070568
],
[
3.394742012023926,
-1.473008632659912,
-2.149709701538086
],
[
3.230860471725464,
-0.6641163229942322,
-1.9755085706710815
],
[
1.1903636455535889,
-2.5787556171417236,
-3.6970489025115967
],
[
-0.34555351734161377,
-2.9590632915496826,
-3.3950371742248535
],
[
-0.7620360255241394,
0.9987196326255798,
-0.056430138647556305
],
[
-0.39057159423828125,
0.7933298349380493,
-0.0800027996301651
],
[
-3.6602327823638916,
-1.1026655435562134,
-1.3401254415512085
],
[
-3.419799327850342,
-1.159943699836731,
-1.2786158323287964
]
] | null |
[
[
135.609130859375,
0.46619799733161926,
1.072957992553711
],
[
0.46619799733161926,
129.24810791015625,
-7.965211868286133
],
[
1.072957992553711,
-7.965211868286133,
145.2777099609375
]
] | true | null | null | -172.886917 | null | 3.355118 | 5.611514 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:00:29 |
9595863756096617767773977113706143564102262098644294210562917739364502220814214130940300437900513133021161225297803200142510712167901424778221200366067456
|
PO_9595863756096617767773977
|
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
|
MD_1175204308310345149590984
| null |
[
"Sb_iter0_T930_0_mp-104_elastic_B222_dist03_3_1"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4027310635659299591687221081234968755598764011486273798018035249303757449705227418949408335083535005851188758091497935259420758953931384309285503094412520
|
CO_4027310635659299591687221
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
7.903984069824219,
0,
0
],
[
-2.1754090785980225,
7.251361846923828,
0
],
[
0,
0,
7.570643901824951
]
] |
[
[
0.11729499697685242,
7.02039909362793,
7.313317775726318
],
[
0.3650610148906708,
7.023407936096191,
3.8468329906463623
],
[
1.1656429767608643,
3.4446940422058105,
7.303203105926514
],
[
1.4653589725494385,
3.3898088932037354,
3.834773063659668
],
[
5.902462005615234,
0.9795650243759155,
0.17437399923801422
],
[
5.740752220153809,
1.2177209854125977,
3.5042240619659424
],
[
4.518732070922852,
4.528279781341553,
0.34394800662994385
],
[
4.571627140045166,
4.497395992279053,
3.7726941108703613
],
[
3.111978054046631,
1.977489948272705,
1.6962100267410278
],
[
3.6918840408325195,
2.122400999069214,
5.810863018035889
],
[
1.9745110273361206,
5.68039083480835,
1.9279930591583252
],
[
2.844918966293335,
5.982490062713623,
5.6985368728637695
],
[
-0.9620310068130493,
3.420923948287964,
1.8561630249023438
],
[
-1.101307988166809,
4.637246131896973,
5.843008041381836
],
[
-1.9050120115280151,
6.647396087646484,
2.0724871158599854
],
[
-0.030957000330090523,
1.2423759698867798,
5.5665202140808105
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7399604976721820717302691064301293160399672700871354756447568655908265754049234936299777022984731785254778374045562488576317190942545112160423365755558655
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.20123332738876343,
-0.11516488343477249,
0.188425213098526
],
[
-0.18545103073120117,
0.2340920865535736,
0.5310619473457336
],
[
0.0957866907119751,
0.014899340458214283,
0.20984022319316864
],
[
-0.25102922320365906,
0.0737343430519104,
-0.19987964630126953
],
[
-0.04562019184231758,
-0.2110685259103775,
-0.18693234026432037
],
[
-0.1242082417011261,
-0.39762863516807556,
0.12778203189373016
],
[
0.22242261469364166,
0.011682120151817799,
-0.5275133848190308
],
[
0.06362970173358917,
0.13593898713588715,
0.1784721165895462
],
[
-0.16299133002758026,
-0.08298610895872116,
0.4544486999511719
],
[
0.5008726119995117,
0.13015525043010712,
-0.09553389251232147
],
[
0.30283063650131226,
-0.0918206200003624,
-0.4900759160518646
],
[
0.0822114571928978,
0.14655828475952148,
0.12764956057071686
],
[
0.34513306617736816,
-0.0907968208193779,
0.06471451371908188
],
[
-0.20791210234165192,
0.2974904477596283,
-0.2958838641643524
],
[
-0.5271957516670227,
0.1377193033695221,
-0.3036283850669861
],
[
0.09279876202344894,
-0.19287455081939697,
0.2170858234167099
]
] | null |
[
[
11.089275360107422,
-0.15302999317646027,
-0.41815900802612305
],
[
-0.15302999317646027,
11.844511985778809,
0.8266010284423828
],
[
-0.41815900802612305,
0.8266000151634216,
9.230292320251465
]
] | true | null | null | -62.294212 | null | 0.410356 | 0.623773 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:16:30 |
4255170455226756405640617271032724404431740225333514716043643467426070442735334713301039650524094728041762793108270118120646162108496802496096345140374531
|
PO_4255170455226756405640617
|
{"materials-project-id": "mp-7761", "temperature": 232, "hash": "6774213934135675701540773796729302629317554541035381100152130003466711489090000370856816777870328604323851771860481613575171186235492398971819959733875247", "id": "MD_6774213934135675701540773"}
|
MD_6774213934135675701540773
| null |
[
"Sb_iter1_6_mp-7761_elastic_B222_dist03_7_232_1"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
4029724838131183210606689805167613835812286979068141520687245069150311386239784770451560314870325258748369310789248051203873802810356559583712089791764383
|
CO_4029724838131183210606689
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb48
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 48 |
[
[
3.991218090057373,
-7.596693992614746,
0
],
[
3.991218090057373,
7.596693992614746,
0
],
[
0,
0,
23.146167755126953
]
] |
[
[
2.251638889312744,
-1.2384649515151978,
0.8182600140571594
],
[
2.299264907836914,
-1.240535020828247,
12.376784324645996
],
[
4.391136169433594,
2.620642900466919,
0.7937120199203491
],
[
4.46773099899292,
2.620851993560791,
12.338706016540527
],
[
4.4412360191345215,
-5.0474419593811035,
0.8011940121650696
],
[
4.452412128448486,
-4.9563069343566895,
12.366545677185059
],
[
6.605103969573975,
-1.2320410013198853,
0.8416699767112732
],
[
6.5707550048828125,
-1.199375033378601,
12.415238380432129
],
[
0.05064599961042404,
0.06870800256729126,
3.1763229370117188
],
[
0.09355700016021729,
-0.0051380000077188015,
14.754172325134277
],
[
2.194127082824707,
3.834872007369995,
3.1463510990142822
],
[
2.308195114135742,
3.907655954360962,
14.740861892700195
],
[
2.2335519790649414,
-3.745074987411499,
3.1275510787963867
],
[
2.2775259017944336,
-3.7808339595794678,
14.731121063232422
],
[
4.488339900970459,
0.013110999949276447,
3.171751022338867
],
[
4.4027910232543945,
0.12880699336528778,
14.797921180725098
],
[
2.2605419158935547,
1.2906509637832642,
4.576488018035889
],
[
2.2002549171447754,
1.2506539821624756,
16.220245361328125
],
[
4.358229160308838,
5.124785900115967,
4.641624927520752
],
[
4.448832035064697,
5.062631130218506,
16.304485321044922
],
[
4.374393939971924,
-2.5278611183166504,
4.678847789764404
],
[
4.376889228820801,
-2.500430107116699,
16.22878646850586
],
[
6.601194858551025,
1.2620530128479004,
4.70294713973999
],
[
6.632157802581787,
1.3201830387115479,
16.211719512939453
],
[
2.161186933517456,
-1.1721349954605103,
7.007509231567383
],
[
2.271483898162842,
-1.1714999675750732,
18.50958251953125
],
[
4.472764015197754,
2.613234043121338,
7.006402969360352
],
[
4.4542999267578125,
2.5498199462890625,
18.542314529418945
],
[
4.4094672203063965,
-5.017560958862305,
7.062102794647217
],
[
4.402476787567139,
-5.004542827606201,
18.548995971679688
],
[
6.58978796005249,
-1.22475004196167,
7.003561019897461
],
[
6.663066864013672,
-1.2312779426574707,
18.606285095214844
],
[
0.0718970000743866,
0.0475119985640049,
8.557112693786621
],
[
3.993535041809082,
-7.530782222747803,
20.10457420349121
],
[
2.233915090560913,
3.848520040512085,
8.569059371948242
],
[
2.2997400760650635,
3.800929069519043,
20.14859390258789
],
[
2.241487979888916,
-3.7847769260406494,
8.502182960510254
],
[
2.2643539905548096,
-3.7378509044647217,
20.114078521728516
],
[
4.476803779602051,
0.0857430025935173,
8.54410171508789
],
[
4.437167167663574,
-0.008462999947369099,
20.120813369750977
],
[
2.193636894226074,
1.324834942817688,
10.806041717529297
],
[
2.2714691162109375,
1.30976402759552,
22.39084243774414
],
[
4.375823020935059,
5.085428237915039,
10.939164161682129
],
[
4.475101947784424,
5.142148017883301,
22.451282501220703
],
[
4.462137222290039,
-2.441586971282959,
10.865209579467773
],
[
4.477254867553711,
-2.49920392036438,
22.461854934692383
],
[
6.589850902557373,
1.2963260412216187,
10.902416229248047
],
[
6.64152193069458,
1.3455619812011719,
22.455522537231445
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11378874975865573184696730169770695536955325872403360163621970005029356082629031810794690665799545776075971221863334654433753235554000376466981590144142505
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.9963847398757935,
0.7774452567100525,
1.2118761539459229
],
[
1.132294774055481,
0.6654993891716003,
0.7718512415885925
],
[
-0.03799216076731682,
-0.520002543926239,
-0.08710484206676483
],
[
-0.6816698908805847,
-0.8443564772605896,
0.26249372959136963
],
[
0.4319838285446167,
1.503359317779541,
1.930748701095581
],
[
-0.12954658269882202,
1.1020482778549194,
1.6469967365264893
],
[
-1.6633418798446655,
0.30223268270492554,
0.3826879858970642
],
[
-1.7922892570495605,
0.2589418590068817,
0.8676863312721252
],
[
4.285343170166016,
-2.4738900661468506,
-3.5054426193237305
],
[
3.6128838062286377,
-2.4052515029907227,
-2.930164098739624
],
[
1.3814809322357178,
-0.514295756816864,
-0.9520727396011353
],
[
0.8773195743560791,
-0.788552463054657,
-0.7406840920448303
],
[
0.9747880101203918,
-0.30722489953041077,
-0.5507375001907349
],
[
0.9577162265777588,
-0.10397052019834518,
-0.9674543738365173
],
[
-0.5370136499404907,
0.11065243929624557,
-0.11855927854776382
],
[
-0.15153264999389648,
-0.2776174247264862,
-0.33846956491470337
],
[
0.5533633828163147,
-0.21277008950710297,
0.3563155233860016
],
[
0.6354802846908569,
0.3115670382976532,
0.24901899695396423
],
[
-0.653741180896759,
-0.0415446013212204,
0.5499520301818848
],
[
-0.8713877201080322,
0.10776369273662567,
0.5483769774436951
],
[
-1.1950600147247314,
0.7844347953796387,
1.0023201704025269
],
[
-0.7516948580741882,
0.7639843225479126,
0.8833237290382385
],
[
-4.111816883087158,
2.8760225772857666,
3.590794086456299
],
[
-3.694793939590454,
2.319286584854126,
3.1209557056427
],
[
1.0496454238891602,
0.06684450805187225,
0.14370067417621613
],
[
0.41155344247817993,
0.19108819961547852,
0.5379718542098999
],
[
-2.008755922317505,
-1.0527769327163696,
-1.2130519151687622
],
[
-1.025380253791809,
-0.520341157913208,
-0.3312961459159851
],
[
-0.797325849533081,
-0.30814534425735474,
-0.9101006388664246
],
[
-0.5684760212898254,
0.15587519109249115,
-0.12131285667419434
],
[
-3.3178117275238037,
-1.8972822427749634,
-2.4514551162719727
],
[
-4.524879455566406,
-3.312825918197632,
-3.793088912963867
],
[
3.170063018798828,
1.7475578784942627,
2.346024751663208
],
[
4.748230457305908,
3.0059051513671875,
3.4430034160614014
],
[
1.452629566192627,
0.23985685408115387,
0.6079069375991821
],
[
0.8961030840873718,
0.02470158040523529,
0.21839503943920135
],
[
1.6024699211120605,
1.3086787462234497,
1.3668750524520874
],
[
0.9692232608795166,
0.519934892654419,
0.30224233865737915
],
[
-0.6798991560935974,
-0.25349313020706177,
-0.25144651532173157
],
[
-0.32087787985801697,
-0.05714073032140732,
-0.24618442356586456
],
[
1.8347588777542114,
-0.5709624290466309,
-0.662291944026947
],
[
1.4414925575256348,
-0.4819157123565674,
-0.7653048634529114
],
[
0.42338207364082336,
-0.8518455624580383,
-1.901842474937439
],
[
-0.5621447563171387,
-1.4597203731536865,
-1.9596987962722778
],
[
-0.3761839270591736,
0.2753196358680725,
-0.14188502728939056
],
[
-0.38042712211608887,
0.41629672050476074,
-0.030247049406170845
],
[
-1.498948097229004,
-0.0035674599930644035,
-0.6046522259712219
],
[
-2.505699634552002,
-0.5760818719863892,
-0.7667834162712097
]
] | null |
[
[
104.99022674560547,
1.3742690086364746,
1.7204170227050781
],
[
1.3742690086364746,
46.64054489135742,
46.32744216918945
],
[
1.7204170227050781,
46.32744216918945,
59.364410400390625
]
] | true | null | null | -187.116409 | null | 2.093199 | 6.770293 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:23:55 |
12862654592837094650375908160732258952408067273734638729046127632605753367012733195375566407214527936897837334094386283330410136089649038624791420388185497
|
PO_1286265459283709465037590
|
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
|
MD_1175204308310345149590984
| null |
[
"Sb_iter0_T930_0_mp-104_elastic_B222_dist03_1_14"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4048058369786504737326474704987069369021474924933919878249677333881998134679318509828494641415130631736162678204957571267348077730920335569257598441938847
|
CO_4048058369786504737326474
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
4.343769073486328,
0,
0
],
[
0,
6.205383777618408,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
0.3908349871635437,
2.363611936569214,
0.9260169863700867
],
[
0.5129470229148865,
5.544616222381592,
3.761418104171753
],
[
0.5210260152816772,
5.350083827972412,
0.5531880259513855
],
[
0.5295619964599609,
2.730319023132324,
3.880587100982666
],
[
2.642335891723633,
3.675337076187134,
5.5581440925598145
],
[
2.6205129623413086,
0.5571190118789673,
2.214292049407959
],
[
2.7304019927978516,
0.8034859895706177,
5.449431896209717
],
[
2.463146924972534,
3.796957015991211,
2.478455066680908
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7867522823251521090899217022803086926759016990031274050138239383601518398095379082242552884275127023001908947218167277808094870015349359186013592274512299
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.17781461775302887,
-1.1735258102416992,
-0.16857260465621948
],
[
-0.5766115188598633,
1.4568290710449219,
0.40412306785583496
],
[
-0.3025655448436737,
0.3291610777378082,
0.27697375416755676
],
[
-1.7808821201324463,
-2.854863166809082,
1.3329646587371826
],
[
0.12004931271076202,
1.1906366348266602,
0.26864296197891235
],
[
0.2216137945652008,
1.0021578073501587,
0.11846613138914108
],
[
-0.17880339920520782,
-0.4257816970348358,
-0.7470532059669495
],
[
2.319303035736084,
0.47543904185295105,
-1.4855362176895142
]
] | null |
[
[
37.941349029541016,
1.323043942451477,
-1.2881100177764893
],
[
1.323043942451477,
35.328460693359375,
-1.1396650075912476
],
[
-1.2881100177764893,
-1.1396650075912476,
35.571781158447266
]
] | true | null | null | -25.656624 | null | 1.611867 | 3.619196 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:56:50 |
2404671735846934634948059482634249832113366603309904922925621668468573036530423008016701974252928337187606132456198037412560670675074654362422262649556738
|
PO_2404671735846934634948059
|
{"materials-project-id": "mp-133", "temperature": 930, "hash": "13295749509647549935160392138551079103602281789992576967326971612928117968538734183574278413017239881185917010458995421009268357269767318688564098891691309", "id": "MD_1329574950964754993516039"}
|
MD_1329574950964754993516039
| null |
[
"Sb_iter1_2_mp-133_elastic_B222_dist03_1_930_1"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
410215369399197189380545532194842582853735607448327839105138868165323814160708723659557132214397265711751002578977495578998551794914852128305768001897645
|
CO_4102153693991971893805455
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
6.889286041259766,
0,
0
],
[
0,
6.889286041259766,
0
],
[
0,
0,
7.570643901824951
]
] |
[
[
0.15393200516700745,
0.2013709992170334,
7.534856796264648
],
[
0.22346700727939606,
0.08162099868059158,
3.7812440395355225
],
[
6.847343921661377,
3.848573923110962,
0.03907499834895134
],
[
0.02618199959397316,
3.8010199069976807,
3.8268039226531982
],
[
3.7651760578155518,
0.010816000401973724,
7.556110858917236
],
[
3.816899061203003,
0.13245299458503723,
3.7309370040893555
],
[
3.7847750186920166,
3.793855905532837,
0.004492000211030245
],
[
3.654568910598755,
3.6994740962982178,
3.8232359886169434
],
[
1.8368079662322998,
1.8992429971694946,
1.875143051147461
],
[
1.8532689809799194,
1.7311619520187378,
5.68569278717041
],
[
1.9204790592193604,
5.582150936126709,
1.9294919967651367
],
[
2.0161139965057373,
5.668231010437012,
5.661840915679932
],
[
5.668724060058594,
1.8769279718399048,
1.8390129804611206
],
[
5.672120094299316,
1.9197989702224731,
5.663843154907227
],
[
5.603784084320068,
5.500614166259766,
1.8779469728469849
],
[
5.469505786895752,
5.67655086517334,
5.735424995422363
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4959194793857719687214618465808101382259104595862052010084497883549173265098398463035855557968940408159495801203693408654960111779813144743764159719907274
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.3932592868804932,
0.4865712523460388,
0.568446695804596
],
[
0.5969589948654175,
1.2453497648239136,
-0.13287796080112457
],
[
1.6286232471466064,
-0.9670479893684387,
-0.7454422116279602
],
[
0.8182653784751892,
-0.6952334046363831,
0.07363022863864899
],
[
-0.6151246428489685,
1.5846827030181885,
0.8596183657646179
],
[
-0.4619632661342621,
0.8416366577148438,
-0.27893367409706116
],
[
-0.8926064372062683,
-1.012028455734253,
0.019951559603214264
],
[
-0.2688080370426178,
-0.39571306109428406,
-0.06349504739046097
],
[
0.9491182565689087,
0.8124260902404785,
0.1154019832611084
],
[
1.0977295637130737,
1.757361888885498,
-0.06490150839090347
],
[
0.7996280193328857,
-1.132487416267395,
-0.21719157695770264
],
[
0.014012309722602367,
-1.9027894735336304,
-0.0650046095252037
],
[
-1.3563604354858398,
0.813327431678772,
0.5165253281593323
],
[
-1.4761241674423218,
0.9169437289237976,
-0.18459899723529816
],
[
-1.6716793775558472,
-0.5533082485198975,
0.6273454427719116
],
[
-0.554888129234314,
-1.7997791767120361,
-1.0285183191299438
]
] | null |
[
[
52.781890869140625,
-1.896170973777771,
-0.4383699893951416
],
[
-1.896170973777771,
53.54347610473633,
1.0787769556045532
],
[
-0.4383699893951416,
1.0787769556045532,
49.390010833740234
]
] | true | null | null | -55.847557 | null | 1.554926 | 2.145916 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:49:15 |
6842189283357127241524159818964621135679588988601104966245058818047430134833303235824436354577571684192841686849288466257251354100930206975302108024189582
|
PO_6842189283357127241524159
|
{"materials-project-id": "mp-7761", "hash": "2164565307674838913500201364138125731935387646625322538171597948934117019257957345082945067077887664336723459623435706766839422424665877210760925335522098", "id": "MD_2164565307674838913500201"}
|
MD_2164565307674838913500201
| null |
[
"Sb_iter0_T930_6_mp-7761_elastic_B222_dist03_3_11"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4106171305705395125258660306465434603516140902803970718061657709230298135385421863130968587024059630269325259672203936288722311539728199274481789188803851
|
CO_4106171305705395125258660
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
0,
5.682772159576416,
0
],
[
7.912483215332031,
0,
0
],
[
0,
-0.0708250030875206,
-8.018651008605957
]
] |
[
[
1.2449580430984497,
0.0274020005017519,
-1.2499029636383057
],
[
1.1648969650268555,
0.012950999662280083,
-5.4730048179626465
],
[
5.403727054595947,
0.07947999984025955,
-1.1215519905090332
],
[
5.416816234588623,
0.03578000143170357,
-5.4495391845703125
],
[
1.2845970392227173,
3.104870080947876,
-1.2889280319213867
],
[
1.1674749851226807,
3.0907840728759766,
-5.478570938110352
],
[
5.423635005950928,
3.129120111465454,
-1.1395570039749146
],
[
5.394662857055664,
3.0687739849090576,
-5.449265003204346
],
[
3.2577168941497803,
3.0815279483795166,
-3.3582379817962646
],
[
3.26515793800354,
3.0102779865264893,
-7.66770076751709
],
[
7.536388874053955,
3.079991102218628,
-3.3345398902893066
],
[
7.433053970336914,
3.0739479064941406,
-7.535196781158447
],
[
3.285759925842285,
0.44417300820350647,
-3.3672831058502197
],
[
3.280740976333618,
0.41413500905036926,
-7.680726051330566
],
[
7.5663862228393555,
0.4529240131378174,
-3.347925901412964
],
[
7.434313774108887,
0.4985570013523102,
-7.55170202255249
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7946869971219714427807449424077682897307315332410883938825361059530698105225779181004975324124192299771735016611820203448063218341188975974519674821947567
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.4881503582000732,
1.2097030878067017,
-3.172224998474121
],
[
2.866480588912964,
1.7127416133880615,
0.08384384959936142
],
[
-0.2806137800216675,
1.106803297996521,
-3.7106220722198486
],
[
-0.7891521453857422,
1.3693068027496338,
0.6110252737998962
],
[
2.10929799079895,
-2.085254192352295,
-3.25520920753479
],
[
3.18009352684021,
-1.7500128746032715,
0.45292016863822937
],
[
-0.8509799242019653,
-1.3279824256896973,
-3.927039623260498
],
[
-0.7558005452156067,
-1.0225790739059448,
0.5839946269989014
],
[
1.1068823337554932,
1.1935527324676514,
-0.6713488698005676
],
[
0.9914024472236633,
1.8461837768554688,
3.9742391109466553
],
[
-3.380826473236084,
1.462341070175171,
-0.4532049894332886
],
[
-2.4367451667785645,
2.5475666522979736,
3.277477741241455
],
[
0.8141647577285767,
-1.5480930805206299,
-0.5116086602210999
],
[
0.4027665853500366,
-1.641790509223938,
3.6392598152160645
],
[
-3.098273754119873,
-1.3952769041061401,
-0.22480720281600952
],
[
-2.366826057434082,
-1.677179217338562,
3.3033649921417236
]
] | null |
[
[
91.82411193847656,
-1.3384579420089722,
0.27680400013923645
],
[
-1.3384579420089722,
82.4820327758789,
1.6990009546279907
],
[
0.27680400013923645,
1.6990009546279907,
89.0216293334961
]
] | true | null | null | -50.254677 | null | 3.452154 | 4.81349 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:35:01 |
2685472351097086220194104758107178428902218167789671630227956283626371028232533587990770730850813584887434708286759617642517400206838253181113543119742825
|
PO_2685472351097086220194104
|
{"materials-project-id": "mp-1179605", "hash": "12265661922494233890476901655254622092759086175030227421670766003204419637840772962315132130972685476296488861239772121144343121818478291992601179885718836", "id": "MD_1226566192249423389047690"}
|
MD_1226566192249423389047690
| null |
[
"Sb_iter0_T930_1_mp-1179605_elastic_B222_dist03_7_2",
"Sb_iter0_T930_1_mp-1179605_elastic_B222_dist03_9_7",
"Sb_iter0_T930_1_mp-1179605_elastic_B222_dist03_11_0"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4121636755264642241202893264645475682995593089261887296008189603523914100482594646010655857684809150578918072549783821536764779176859038530117103740600492
|
CO_4121636755264642241202893
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
0,
5.682772159576416,
0
],
[
7.912483215332031,
0,
0
],
[
0,
-0.0708250030875206,
-8.018651008605957
]
] |
[
[
1.2449580430984497,
0.0274020005017519,
-1.2499029636383057
],
[
1.1648969650268555,
0.012950999662280083,
-5.4730048179626465
],
[
5.403727054595947,
0.07947999984025955,
-1.1215519905090332
],
[
5.416816234588623,
0.03578000143170357,
-5.4495391845703125
],
[
1.2845970392227173,
3.104870080947876,
-1.2889280319213867
],
[
1.1674749851226807,
3.0907840728759766,
-5.478570938110352
],
[
5.423635005950928,
3.129120111465454,
-1.1395570039749146
],
[
5.394662857055664,
3.0687739849090576,
-5.449265003204346
],
[
3.2577168941497803,
3.0815279483795166,
-3.3582379817962646
],
[
3.26515793800354,
3.0102779865264893,
-7.66770076751709
],
[
7.536388874053955,
3.079991102218628,
-3.3345398902893066
],
[
7.433053970336914,
3.0739479064941406,
-7.535196781158447
],
[
3.285759925842285,
0.44417300820350647,
-3.3672831058502197
],
[
3.280740976333618,
0.41413500905036926,
-7.680726051330566
],
[
7.5663862228393555,
0.4529240131378174,
-3.347925901412964
],
[
7.434313774108887,
0.4985570013523102,
-7.55170202255249
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7946869971219714427807449424077682897307315332410883938825361059530698105225779181004975324124192299771735016611820203448063218341188975974519674821947567
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.488150119781494,
1.209703803062439,
-3.1722252368927
],
[
2.866480827331543,
1.7127403020858765,
0.08384540677070618
],
[
-0.2806147038936615,
1.1068060398101807,
-3.710620641708374
],
[
-0.7891517877578735,
1.369309425354004,
0.6110257506370544
],
[
2.1092987060546875,
-2.085254669189453,
-3.2552096843719482
],
[
3.1800942420959473,
-1.7500115633010864,
0.45292073488235474
],
[
-0.850978672504425,
-1.3279850482940674,
-3.9270389080047607
],
[
-0.7558015584945679,
-1.0225818157196045,
0.5839955806732178
],
[
1.10688054561615,
1.193551778793335,
-0.6713495850563049
],
[
0.9914008378982544,
1.8461813926696777,
3.974238395690918
],
[
-3.3808255195617676,
1.46234130859375,
-0.4532049000263214
],
[
-2.4367454051971436,
2.54756498336792,
3.277477502822876
],
[
0.8141644597053528,
-1.5480926036834717,
-0.5116090774536133
],
[
0.40276721119880676,
-1.6417890787124634,
3.63925838470459
],
[
-3.0982720851898193,
-1.3952773809432983,
-0.22480818629264832
],
[
-2.3668265342712402,
-1.6771771907806396,
3.3033647537231445
]
] | null |
[
[
91.82411193847656,
-1.3384560346603394,
0.2768009901046753
],
[
-1.3384560346603394,
82.4820327758789,
1.6990009546279907
],
[
0.2768009901046753,
1.6990000009536743,
89.02164459228516
]
] | true | null | null | -50.254677 | null | 3.452153 | 4.813489 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:35:01 |
5124902581951516792168849053112752554201186293334516953834517466392073400066501934937956271951244515148136005378205388588502600879206253825613039670978010
|
PO_5124902581951516792168849
|
{"materials-project-id": "mp-1179605", "hash": "12265661922494233890476901655254622092759086175030227421670766003204419637840772962315132130972685476296488861239772121144343121818478291992601179885718836", "id": "MD_1226566192249423389047690"}
|
MD_1226566192249423389047690
| null |
[
"Sb_iter0_T930_1_mp-1179605_elastic_B222_dist03_7_2",
"Sb_iter0_T930_1_mp-1179605_elastic_B222_dist03_9_7",
"Sb_iter0_T930_1_mp-1179605_elastic_B222_dist03_11_0"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4121636755264642241202893264645475682995593089261887296008189603523914100482594646010655857684809150578918072549783821536764779176859038530117103740600492
|
CO_4121636755264642241202893
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
0,
5.682772159576416,
0
],
[
7.912483215332031,
0,
0
],
[
0,
-0.0708250030875206,
-8.018651008605957
]
] |
[
[
1.2449580430984497,
0.0274020005017519,
-1.2499029636383057
],
[
1.1648969650268555,
0.012950999662280083,
-5.4730048179626465
],
[
5.403727054595947,
0.07947999984025955,
-1.1215519905090332
],
[
5.416816234588623,
0.03578000143170357,
-5.4495391845703125
],
[
1.2845970392227173,
3.104870080947876,
-1.2889280319213867
],
[
1.1674749851226807,
3.0907840728759766,
-5.478570938110352
],
[
5.423635005950928,
3.129120111465454,
-1.1395570039749146
],
[
5.394662857055664,
3.0687739849090576,
-5.449265003204346
],
[
3.2577168941497803,
3.0815279483795166,
-3.3582379817962646
],
[
3.26515793800354,
3.0102779865264893,
-7.66770076751709
],
[
7.536388874053955,
3.079991102218628,
-3.3345398902893066
],
[
7.433053970336914,
3.0739479064941406,
-7.535196781158447
],
[
3.285759925842285,
0.44417300820350647,
-3.3672831058502197
],
[
3.280740976333618,
0.41413500905036926,
-7.680726051330566
],
[
7.5663862228393555,
0.4529240131378174,
-3.347925901412964
],
[
7.434313774108887,
0.4985570013523102,
-7.55170202255249
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7946869971219714427807449424077682897307315332410883938825361059530698105225779181004975324124192299771735016611820203448063218341188975974519674821947567
| 1 |
VASP
|
DFT-PBE
| null |
[
[
2.4881510734558105,
1.2097036838531494,
-3.1722285747528076
],
[
2.8664801120758057,
1.7127422094345093,
0.08384349197149277
],
[
-0.28061312437057495,
1.1068027019500732,
-3.7106237411499023
],
[
-0.789151132106781,
1.369307279586792,
0.6110248565673828
],
[
2.1092989444732666,
-2.0852551460266113,
-3.255213975906372
],
[
3.180093765258789,
-1.7500139474868774,
0.4529191851615906
],
[
-0.8509798645973206,
-1.327982783317566,
-3.927042007446289
],
[
-0.7557994723320007,
-1.022579550743103,
0.5839940309524536
],
[
1.1068801879882812,
1.1935529708862305,
-0.6713475584983826
],
[
0.9914027452468872,
1.846184492111206,
3.9742417335510254
],
[
-3.380826234817505,
1.4623414278030396,
-0.45320406556129456
],
[
-2.436746120452881,
2.5475683212280273,
3.2774813175201416
],
[
0.8141636848449707,
-1.5480928421020508,
-0.511608362197876
],
[
0.4027657210826874,
-1.6417896747589111,
3.639260768890381
],
[
-3.0982725620269775,
-1.3952771425247192,
-0.22480641305446625
],
[
-2.3668270111083984,
-1.677180290222168,
3.303368330001831
]
] | null |
[
[
91.82411193847656,
-1.3384610414505005,
0.27680501341819763
],
[
-1.3384610414505005,
82.48204803466797,
1.699002981185913
],
[
0.27680501341819763,
1.699002981185913,
89.0216293334961
]
] | true | null | null | -50.254677 | null | 3.452155 | 4.813494 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:35:01 |
2958072527817018086925769990921767341551338623728524553803299414868412050888637011167103942124280198136255270469526617766358728983741175326139045694950305
|
PO_2958072527817018086925769
|
{"materials-project-id": "mp-1179605", "hash": "12265661922494233890476901655254622092759086175030227421670766003204419637840772962315132130972685476296488861239772121144343121818478291992601179885718836", "id": "MD_1226566192249423389047690"}
|
MD_1226566192249423389047690
| null |
[
"Sb_iter0_T930_1_mp-1179605_elastic_B222_dist03_7_2",
"Sb_iter0_T930_1_mp-1179605_elastic_B222_dist03_9_7",
"Sb_iter0_T930_1_mp-1179605_elastic_B222_dist03_11_0"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4121636755264642241202893264645475682995593089261887296008189603523914100482594646010655857684809150578918072549783821536764779176859038530117103740600492
|
CO_4121636755264642241202893
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
6.205383777618408,
0,
0
],
[
0,
6.205383777618408,
0
],
[
0,
0,
4.343769073486328
]
] |
[
[
4.413102149963379,
0.7735379934310913,
0.5252569913864136
],
[
1.833827018737793,
5.374402046203613,
2.6990139484405518
],
[
0.08304200321435928,
4.001498222351074,
0.45240798592567444
],
[
6.1108078956604,
2.1937460899353027,
2.6800789833068848
],
[
1.2732080221176147,
0.8801900148391724,
0.582073986530304
],
[
4.907012939453125,
5.3390069007873535,
2.5669760704040527
],
[
3.2298710346221924,
3.911557912826538,
0.4163469970226288
],
[
2.9706718921661377,
2.3475959300994873,
2.488610029220581
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8993819754640941262357883078001853687356897721057303161939254227254528091485914189438944744055623684362981884782362523266995752686279657610662324486118041
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.31446799635887146,
1.0047848224639893,
-1.3377255201339722
],
[
-0.17271749675273895,
-0.15638576447963715,
-0.14848360419273376
],
[
0.5028030276298523,
0.0795089527964592,
0.31293514370918274
],
[
-0.545202374458313,
0.02250000089406967,
0.12271851301193237
],
[
0.3436918258666992,
-0.05509524047374725,
-1.086525797843933
],
[
-0.04365452006459236,
-0.5181710720062256,
1.00027334690094
],
[
0.30880996584892273,
1.2017451524734497,
-0.521837055683136
],
[
-0.0792415514588356,
-1.578888177871704,
1.6586228609085083
]
] | null |
[
[
27.350318908691406,
-1.6138989925384521,
0.17618000507354736
],
[
-1.6138989925384521,
38.553627014160156,
-1.8768939971923828
],
[
0.17618000507354736,
-1.8768939971923828,
44.13666534423828
]
] | true | null | null | -25.886879 | null | 1.130144 | 2.291331 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:53:14 |
5961665114259751496447444594442843672494723102018723601199756608915619870407110856693846281627886136757567104187326184236709014269817565945813928099253958
|
PO_5961665114259751496447444
|
{"materials-project-id": "mp-133", "temperature": 930, "hash": "13295749509647549935160392138551079103602281789992576967326971612928117968538734183574278413017239881185917010458995421009268357269767318688564098891691309", "id": "MD_1329574950964754993516039"}
|
MD_1329574950964754993516039
| null |
[
"Sb_iter1_2_mp-133_elastic_B222_dist03_5_930_5"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4123901952335474173445504125367735172711502838612245730788845354419316697062477043756538252450312376119424918473203209894951740035115127341756311702338319
|
CO_4123901952335474173445504
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
8.719467163085938,
0,
0
],
[
0,
8.719467163085938,
0
],
[
0,
0,
12.456381797790527
]
] |
[
[
0.02124200016260147,
0.03169500082731247,
12.440945625305176
],
[
0.040077999234199524,
0.010579000227153301,
4.790808200836182
],
[
8.705265045166016,
4.811968803405762,
0.008148999884724617
],
[
0.0023580000270158052,
4.802511215209961,
4.799591064453125
],
[
4.797079086303711,
8.713350296020508,
12.448986053466797
],
[
4.805859088897705,
0.01968800090253353,
4.783700942993164
],
[
4.797307968139648,
4.79765510559082,
0.0020729999523609877
],
[
4.771289825439453,
4.778337001800537,
4.799583911895752
],
[
8.709308624267578,
2.392487049102783,
2.3924720287323
],
[
8.711007118225098,
2.359143018722534,
7.191390037536621
],
[
0.017839999869465828,
7.158321857452393,
2.4046061038970947
],
[
0.037115998566150665,
7.178206920623779,
7.190728187561035
],
[
4.800550937652588,
2.3840160369873047,
2.3840129375457764
],
[
4.8012847900390625,
2.391226053237915,
7.185492992401123
],
[
4.805381774902344,
7.173634052276611,
2.3911750316619873
],
[
4.778152942657471,
7.212164878845215,
7.206288814544678
],
[
2.3990440368652344,
8.713480949401855,
2.3600430488586426
],
[
2.3959920406341553,
8.69845199584961,
7.206719875335693
],
[
2.374967098236084,
4.778717041015625,
2.3993630409240723
],
[
2.416780948638916,
4.766037940979004,
7.202124118804932
],
[
7.146910190582275,
0.01297799963504076,
2.400161027908325
],
[
7.158144950866699,
0.03255600109696388,
7.191957950592041
],
[
7.183864116668701,
4.774168968200684,
2.3936259746551514
],
[
7.1723480224609375,
4.8061041831970215,
7.175445079803467
],
[
2.3682239055633545,
2.415940046310425,
12.445932388305664
],
[
2.4038100242614746,
2.4092330932617188,
4.770975112915039
],
[
2.405298948287964,
7.189583778381348,
0.004296999890357256
],
[
2.4025380611419678,
7.188906192779541,
4.788932800292969
],
[
7.1892409324646,
2.399976968765259,
0.004982000216841698
],
[
7.176942825317383,
2.401885986328125,
4.798196792602539
],
[
7.170845031738281,
7.163815021514893,
0.0014819999923929572
],
[
7.174310207366943,
7.173565864562988,
4.786886215209961
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1657853152988284058190764699248678081742520184519453179025668586971835495229392838606234384090188519217694022476718473048410298099724549988113161079347529
| 1 |
VASP
|
DFT-PBE
| null |
[
[
9.08511734008789,
9.067607879638672,
-3.1065285205841064
],
[
10.094218254089355,
10.19666862487793,
-0.1832749843597412
],
[
1.7289172410964966,
-0.8709433078765869,
-1.5949257612228394
],
[
2.167583465576172,
-0.6250017881393433,
0.30195561051368713
],
[
-0.7010725736618042,
1.6408637762069702,
-1.471901535987854
],
[
-0.6379351615905762,
2.0845019817352295,
0.3177672326564789
],
[
-0.7185683846473694,
-0.6937035322189331,
0.12329953908920288
],
[
-0.5668543577194214,
-0.5312283039093018,
0.2859411835670471
],
[
2.228915214538574,
0.39360976219177246,
-0.2048434168100357
],
[
1.5821833610534668,
1.082200527191162,
1.4485985040664673
],
[
9.723118782043457,
-9.53056812286377,
0.06652987003326416
],
[
8.691741943359375,
-8.915396690368652,
3.151265859603882
],
[
-0.5923908352851868,
0.5637091994285583,
-0.2886269986629486
],
[
-0.7206866145133972,
0.7326411604881287,
-0.08918227255344391
],
[
-0.6557096242904663,
-2.2150228023529053,
-0.24308638274669647
],
[
-0.5862591862678528,
-1.6638082265853882,
1.4027940034866333
],
[
0.5157913565635681,
2.163203239440918,
-0.09678900986909866
],
[
0.7403544783592224,
1.7323758602142334,
1.473050832748413
],
[
0.5783983469009399,
-0.5916439890861511,
-0.2726179361343384
],
[
0.6910679340362549,
-0.6829013228416443,
-0.1686200201511383
],
[
-9.481633186340332,
9.73391056060791,
0.06398607790470123
],
[
-8.93218994140625,
8.597393035888672,
3.126248598098755
],
[
-2.2103159427642822,
-0.425821989774704,
-0.1664128452539444
],
[
-1.4464904069900513,
-0.857358455657959,
1.494472622871399
],
[
0.7014562487602234,
0.7194470763206482,
0.15449751913547516
],
[
0.539597749710083,
0.5695627927780151,
0.2582828402519226
],
[
0.6110820770263672,
-1.6718021631240845,
-1.6118870973587036
],
[
0.6487087607383728,
-2.1008360385894775,
0.2262759506702423
],
[
-1.6354572772979736,
0.7258659601211548,
-1.5645259618759155
],
[
-2.0395774841308594,
0.4739101529121399,
0.26751890778541565
],
[
-9.111428260803223,
-9.029363632202148,
-3.108426094055176
],
[
-10.291707992553711,
-10.072021484375,
0.009142549708485603
]
] | null |
[
[
125.29052734375,
0.8731420040130615,
-0.07695800065994263
],
[
0.8731420040130615,
123.96348571777344,
0.10074099898338318
],
[
-0.07695700228214264,
0.10074199736118317,
85.80926513671875
]
] | true | null | null | -97.459656 | null | 4.75615 | 14.400172 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:11:30 |
6872507773776636508983317029804905825556859743443055109246423514344471186729443754953824254430430944041701273525986589122239245521074340508638373470693091
|
PO_6872507773776636508983317
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T930_11_mp-10630_elastic_B222_dist03_4_1"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4129507137604866506032758727074626634465384300407340711326410796457673848706937685253044625104544224062402548341013289918412087756411181769498731053337878
|
CO_4129507137604866506032758
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
9.841836929321289,
0,
0
],
[
0,
7.570643901824951,
0
],
[
0,
0,
7.570643901824951
]
] |
[
[
0.01319899968802929,
0.03578199818730354,
7.541399955749512
],
[
0.06286100298166275,
7.541162014007568,
3.783612012863159
],
[
9.803810119628906,
3.8483009338378906,
0.028676999732851982
],
[
0.00494399992749095,
3.8201940059661865,
3.804457902908325
],
[
3.8309590816497803,
7.544853210449219,
7.554563045501709
],
[
3.8530030250549316,
0.04481999948620796,
3.759690999984741
],
[
3.8290820121765137,
3.8057351112365723,
0.0025210001040250063
],
[
3.752229928970337,
3.751960039138794,
3.8058600425720215
],
[
1.8183670043945312,
1.8822009563446045,
1.8823169469833374
],
[
1.8282309770584106,
1.7849470376968384,
5.682347774505615
],
[
1.8523319959640503,
5.655680179595947,
1.9146779775619507
],
[
1.9113010168075562,
5.705630779266357,
5.669681072235107
],
[
5.688257217407227,
1.856166958808899,
1.857970952987671
],
[
5.690017223358154,
1.875478982925415,
5.6739068031311035
],
[
5.700511932373047,
5.652001857757568,
1.8774000406265259
],
[
5.626596927642822,
5.760239124298096,
5.726067066192627
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6139100486229840607961241946229489594411792111917040170144231186021734453228799735134275189467629086831044616899530496401914580444318069836128706524049889
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.2836003601551056,
0.04931728169322014,
0.06408250331878662
],
[
0.30178436636924744,
-0.0030787899158895016,
-0.007608809974044561
],
[
0.5216041207313538,
-0.023841150104999542,
0.0575147308409214
],
[
0.4265785217285156,
-0.011031960137188435,
-0.08169063180685043
],
[
0.9349304437637329,
0.035591959953308105,
0.07098685204982758
],
[
0.7899796962738037,
0.007099030073732138,
-0.06363166123628616
],
[
0.7451040148735046,
-0.11782290786504745,
-0.0030142900068312883
],
[
0.5879818797111511,
0.045356910675764084,
0.025688309222459793
],
[
-0.8278957605361938,
0.05786069855093956,
-0.03506581112742424
],
[
-0.666057288646698,
0.061286911368370056,
0.02069012075662613
],
[
-0.7095848917961121,
0.05495772138237953,
0.009870629757642746
],
[
-0.7225102782249451,
-0.19753654301166534,
-0.047506801784038544
],
[
-0.40407299995422363,
-0.0440913587808609,
-0.03817569836974144
],
[
-0.4827309548854828,
-0.05986801162362099,
0.05173565074801445
],
[
-0.5063635110855103,
0.04559168964624405,
-0.11694566905498505
],
[
-0.2724365293979645,
0.10016137361526489,
0.09306886047124863
]
] | null |
[
[
-6.522147178649902,
0.1135139986872673,
-0.051895998418331146
],
[
0.1135139986872673,
-12.367444038391113,
0.17923599481582642
],
[
-0.051895998418331146,
0.17923599481582642,
-11.595040321350098
]
] | true | null | null | -59.73745 | null | 0.582387 | 0.938297 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:28:01 |
1683695195250005021239020984405984678077100743789968702533221687307714247201619840500685381432062239095065799498097337946551352166444035804735967159001514
|
PO_1683695195250005021239020
|
{"materials-project-id": "mp-7761", "hash": "2164565307674838913500201364138125731935387646625322538171597948934117019257957345082945067077887664336723459623435706766839422424665877210760925335522098", "id": "MD_2164565307674838913500201"}
|
MD_2164565307674838913500201
| null |
[
"Sb_iter0_T232_6_mp-7761_elastic_B222_dist03_0_4"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4160448175971997942571698867639141075851080639473836738690056686530774810890714785873069396812846947845572844344910424975507498477593337562926673686786961
|
CO_4160448175971997942571698
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
6.889286041259766,
0,
0
],
[
0,
7.570643901824951,
0
],
[
0,
0,
7.570643901824951
]
] |
[
[
0.004782000090926886,
0.019106000661849976,
7.554557800292969
],
[
0.03163500130176544,
7.554628849029541,
3.784316062927246
],
[
6.864267826080322,
3.8196280002593994,
0.015027999877929688
],
[
6.888271808624268,
3.8043429851531982,
3.7964439392089844
],
[
3.790834903717041,
7.556458950042725,
7.561601161956787
],
[
3.803987979888916,
0.02438499964773655,
3.7716898918151855
],
[
3.7911438941955566,
3.7972829341888428,
0.0012450000504031777
],
[
3.750386953353882,
3.766895055770874,
3.796473979949951
],
[
1.8707480430603027,
1.8863739967346191,
1.8872259855270386
],
[
1.8751269578933716,
1.8335570096969604,
5.680174827575684
],
[
1.888530969619751,
5.665620803833008,
1.9046319723129272
],
[
1.9207019805908203,
5.694375991821289,
5.6737141609191895
],
[
5.686906814575195,
1.8730429410934448,
1.874197006225586
],
[
5.688414096832275,
1.8838189840316772,
5.675319194793701
],
[
5.694237232208252,
5.663786888122559,
1.8853100538253784
],
[
5.652457237243652,
5.721846103668213,
5.703224182128906
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3048225370937102994055470235305653568621604793628740282442768763435923151559947353665778592584675877646886109760394448970832395609327274453553481482558008
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.5132371187210083,
-0.11236050724983215,
0.12603169679641724
],
[
1.3921838998794556,
0.04627620056271553,
-0.0076541900634765625
],
[
1.454799771308899,
-0.15915517508983612,
-0.2290344536304474
],
[
1.1961010694503784,
-0.06237677112221718,
0.04690469056367874
],
[
-0.9343252182006836,
-0.0016992799937725067,
0.024684589356184006
],
[
-0.9042651057243347,
-0.023255979642271996,
0.010425579734146595
],
[
-0.9749603271484375,
-0.07141011953353882,
-0.02467174082994461
],
[
-0.7953056693077087,
0.053619708865880966,
0.01257305033504963
],
[
0.9441704750061035,
0.015224919654428959,
0.04402890056371689
],
[
0.9910479187965393,
0.02212839014828205,
-0.019436610862612724
],
[
1.0071572065353394,
0.10122589766979218,
-0.011291679926216602
],
[
0.847170889377594,
-0.05823161080479622,
-0.023812180384993553
],
[
-1.3954215049743652,
0.11858966201543808,
0.19884060323238373
],
[
-1.4629517793655396,
0.13436304032802582,
-0.08000519126653671
],
[
-1.5265101194381714,
0.15555691719055176,
0.1455303132534027
],
[
-1.3520679473876953,
-0.15845103561878204,
-0.21309803426265717
]
] | null |
[
[
30.201698303222656,
-0.14836899936199188,
-0.015286000445485115
],
[
-0.14836899936199188,
25.15407943725586,
0.08246300369501114
],
[
-0.015286000445485115,
0.08246300369501114,
25.124937057495117
]
] | true | null | null | -59.501575 | null | 1.175843 | 1.541301 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:23:49 |
2804517730862565364169848250367272755391045478029934091163988924196515922412989255477339750273846671635258249862017860059142356625470684256573317580409538
|
PO_2804517730862565364169848
|
{"materials-project-id": "mp-7761", "hash": "2164565307674838913500201364138125731935387646625322538171597948934117019257957345082945067077887664336723459623435706766839422424665877210760925335522098", "id": "MD_2164565307674838913500201"}
|
MD_2164565307674838913500201
| null |
[
"Sb_iter0_T930_6_mp-7761_elastic_B222_dist03_1_11"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4168667604047581664440158960056573733780872044560691952372804586542865735958585175341991522358003429456483458413380444424242934483137541350328755954091408
|
CO_4168667604047581664440158
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
6.478610992431641,
0,
0
],
[
1.7831039428710938,
5.9436798095703125,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
6.412075042724609,
0.7149119973182678,
6.045608043670654
],
[
0.31481999158859253,
0.26753199100494385,
2.924907922744751
],
[
7.464053153991699,
3.4941530227661133,
6.039452075958252
],
[
1.1571190357208252,
3.287425994873047,
3.060291051864624
],
[
4.660974979400635,
4.580325126647949,
6.183435916900635
],
[
4.537576198577881,
4.624266147613525,
3.1303250789642334
],
[
3.6908860206604004,
1.3948090076446533,
0.33658498525619507
],
[
3.7395029067993164,
1.8450969457626343,
3.3063220977783203
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4217901788647908231198295590122403506887106200991221231208023086458205357208903436050393345159485274546952011053043172378863748091540531433720878495943467
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.5276569724082947,
-0.08730603754520416,
0.15720173716545105
],
[
-0.5051972270011902,
-0.19511008262634277,
-0.04106419160962105
],
[
-0.25987914204597473,
-0.16404514014720917,
0.15332970023155212
],
[
-0.22213760018348694,
0.2958243191242218,
-0.08492088317871094
],
[
0.07092668861150742,
-0.18311892449855804,
0.04590506851673126
],
[
0.5985603332519531,
0.0761566013097763,
-0.05731929838657379
],
[
-0.23890221118927002,
0.41907697916030884,
-0.2939249575138092
],
[
0.028789209201931953,
-0.16139444708824158,
0.12074106186628342
]
] | null |
[
[
3.53239107131958,
2.0550930500030518,
-0.07615700364112854
],
[
2.0550930500030518,
3.5965750217437744,
-0.10362599790096283
],
[
-0.07615700364112854,
-0.10362599790096283,
0.6411449909210205
]
] | true | null | null | -32.209316 | null | 0.424981 | 0.606102 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:36:02 |
11478153960061678127973175793344084187773748443311016395808884553607481153949715916999769586485634183493025239837589408004494095754534311918847453278197434
|
PO_1147815396006167812797317
|
{"materials-project-id": "mp-133", "temperature": 232, "hash": "9890234894463978372076872985965940430664548332898370771677914748458157419005037571221696658115707970098169119329892436141011636208320548251984290042426968", "id": "MD_9890234894463978372076872"}
|
MD_9890234894463978372076872
| null |
[
"Sb_iter1_2_mp-133_elastic_B222_dist03_6_232_4"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
4197147551098738054811813399077851369968353488671098082484510303779939803301974358274274599951951918222133848159372005356087162076929675074579840171753803
|
CO_4197147551098738054811813
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb48
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 48 |
[
[
3.991218090057373,
-6.912992000579834,
-2.073896884918213
],
[
3.991218090057373,
6.912992000579834,
2.073896884918213
],
[
0,
0,
21.063013076782227
]
] |
[
[
2.2376749515533447,
-1.2054330110549927,
0.8289200067520142
],
[
2.3069849014282227,
-1.1816380023956299,
12.341988563537598
],
[
4.286733150482178,
2.5344560146331787,
0.770933985710144
],
[
4.449725151062012,
2.5780539512634277,
12.449403762817383
],
[
4.42607307434082,
-4.84771203994751,
0.8250870108604431
],
[
4.413165092468262,
-4.813321113586426,
12.320732116699219
],
[
6.594141960144043,
-1.0449689626693726,
0.7897840142250061
],
[
6.67778205871582,
-1.0684950351715088,
12.320296287536621
],
[
0.034967001527547836,
-0.03720699995756149,
3.274293899536133
],
[
0.02167299948632717,
-0.017966000363230705,
14.823856353759766
],
[
2.3813700675964355,
3.649182081222534,
3.1446290016174316
],
[
2.2204160690307617,
3.7010750770568848,
14.78705883026123
],
[
2.263077974319458,
-3.632493019104004,
3.1616570949554443
],
[
2.2759759426116943,
-3.5989201068878174,
14.754504203796387
],
[
4.4476518630981445,
0.057642001658678055,
3.1786069869995117
],
[
4.464670181274414,
0.06073400005698204,
14.69534969329834
],
[
2.2425899505615234,
1.3003590106964111,
4.69379997253418
],
[
2.2410669326782227,
1.3479039669036865,
16.294797897338867
],
[
4.508172035217285,
4.947474002838135,
4.684717178344727
],
[
4.469709873199463,
4.917116165161133,
16.213478088378906
],
[
4.3904619216918945,
-2.4767448902130127,
4.618434906005859
],
[
4.38100004196167,
-2.4439749717712402,
16.22908592224121
],
[
6.620449066162109,
1.1761560440063477,
4.684182167053223
],
[
6.627801895141602,
1.1889139413833618,
16.289012908935547
],
[
2.271095037460327,
-1.222890019416809,
6.984903812408447
],
[
2.2890970706939697,
-1.2042020559310913,
18.522384643554688
],
[
4.4484148025512695,
2.535784959793091,
7.064052104949951
],
[
4.45582389831543,
2.59867000579834,
18.637174606323242
],
[
4.429247856140137,
-4.810105800628662,
7.079624176025391
],
[
4.476237773895264,
-4.820773124694824,
18.613155364990234
],
[
6.621387004852295,
-1.0857570171356201,
6.985017776489258
],
[
6.623939037322998,
-1.102998971939087,
18.55632209777832
],
[
4.029208183288574,
-6.762862205505371,
6.3419060707092285
],
[
3.9623138904571533,
-6.7693681716918945,
17.942886352539062
],
[
2.2270469665527344,
3.7065889835357666,
8.477312088012695
],
[
2.2467470169067383,
3.6987459659576416,
20.069202423095703
],
[
2.1897950172424316,
-3.625840902328491,
8.445354461669922
],
[
2.3851089477539062,
-3.523634910583496,
-1.0227190256118774
],
[
4.463425159454346,
0.015263999812304974,
8.501505851745605
],
[
4.387747764587402,
0.0017930000321939588,
20.128591537475586
],
[
2.2581379413604736,
1.2966279983520508,
10.913256645202637
],
[
2.2566490173339844,
1.2853779792785645,
1.411628007888794
],
[
4.411074161529541,
4.968293190002441,
10.967893600463867
],
[
4.4662652015686035,
4.939321041107178,
22.404308319091797
],
[
4.420681953430176,
-2.466499090194702,
10.868659973144531
],
[
4.306896209716797,
-2.402038097381592,
1.463947057723999
],
[
6.630227088928223,
1.1160420179367065,
10.929780960083008
],
[
6.626992225646973,
1.188768982887268,
1.4243199825286865
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4943844739898781121589488168496868665106776262280850388857383613220834519094691704814697173216235189649206937950269140935862552898515300222569035678855258
| 1 |
VASP
|
DFT-PBE
| null |
[
[
1.7400845289230347,
2.363307476043701,
0.32379984855651855
],
[
1.6797428131103516,
0.5085298418998718,
-1.3817991018295288
],
[
-7.0411858558654785,
-5.773526668548584,
-3.683502674102783
],
[
-1.8466275930404663,
-1.5304350852966309,
3.1166670322418213
],
[
0.3613790273666382,
12.08156967163086,
-0.47503113746643066
],
[
-1.8287407159805298,
9.306619644165039,
-6.309969902038574
],
[
-3.9487133026123047,
4.019786834716797,
-0.7745845317840576
],
[
0.7492309808731079,
10.312475204467773,
-2.8081769943237305
],
[
-0.4488002061843872,
-5.1518378257751465,
7.585206985473633
],
[
-1.0414990186691284,
-3.6909279823303223,
2.9638826847076416
],
[
11.268545150756836,
-11.247281074523926,
0.41158294677734375
],
[
2.6292290687561035,
-7.642034530639648,
3.317415952682495
],
[
0.9752010107040405,
8.04536247253418,
3.7606890201568604
],
[
2.034383535385132,
8.722826957702637,
2.56693696975708
],
[
-0.8656193017959595,
0.005809249822050333,
0.9204868674278259
],
[
-1.0265783071517944,
0.13949671387672424,
-0.7512989640235901
],
[
2.622084617614746,
-1.367640495300293,
4.688441276550293
],
[
2.442124843597412,
-1.4729036092758179,
3.103414297103882
],
[
0.9161885976791382,
-14.784899711608887,
-1.9714930057525635
],
[
1.138638973236084,
-12.4739990234375,
-2.3498430252075195
],
[
-0.5636593103408813,
0.7883116006851196,
-0.10267981141805649
],
[
-0.8027846217155457,
1.0503250360488892,
-0.8978478908538818
],
[
-4.586365222930908,
-8.210908889770508,
5.279936790466309
],
[
-4.011221408843994,
-7.756897926330566,
3.817260503768921
],
[
2.156203031539917,
1.23480224609375,
-3.083827495574951
],
[
2.113125801086426,
1.5905756950378418,
-4.486357688903809
],
[
-1.0257213115692139,
-0.7644672989845276,
1.072394847869873
],
[
-0.7012295126914978,
-0.8902532458305359,
0.44330790638923645
],
[
1.0951756238937378,
13.437397956848145,
2.9337217807769775
],
[
1.5635058879852295,
12.999733924865723,
1.4754873514175415
],
[
-3.60600209236145,
6.917527198791504,
-3.587594509124756
],
[
-4.3325934410095215,
7.808716773986816,
-5.091182231903076
],
[
-0.9468312859535217,
3.6509952545166016,
-4.473016738891602
],
[
-0.6378501057624817,
5.172939777374268,
-6.837635517120361
],
[
2.051513433456421,
-8.355705261230469,
-2.834038496017456
],
[
1.4588249921798706,
-7.6736531257629395,
-3.915463447570801
],
[
1.878523349761963,
7.116957187652588,
-3.1216607093811035
],
[
11.588715553283691,
10.970330238342285,
-1.334141731262207
],
[
-1.0213531255722046,
0.0018073399551212788,
1.0398352146148682
],
[
-0.5683616399765015,
0.3053717315196991,
-1.1228117942810059
],
[
2.1237058639526367,
-0.3900872766971588,
1.7265421152114868
],
[
1.6718181371688843,
-2.500305652618408,
-0.7176260352134705
],
[
-1.0770483016967773,
-10.569459915161133,
6.729958534240723
],
[
-0.4820229411125183,
-8.799721717834473,
0.643505334854126
],
[
-1.9096747636795044,
1.6459547281265259,
-3.5357258319854736
],
[
-7.015667915344238,
4.779437065124512,
3.977659225463867
],
[
0.19201262295246124,
-9.350509643554688,
2.7470340728759766
],
[
-5.113784313201904,
-4.57956600189209,
1.0021790266036987
]
] | null |
[
[
360.1531066894531,
0.5810139775276184,
-2.144767999649048
],
[
0.5810139775276184,
695.4457397460938,
35.543827056884766
],
[
-2.144767999649048,
35.543827056884766,
261.6181640625
]
] | true | null | null | -63.919453 | null | 7.358814 | 16.01332 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:21:47 |
8840997961160323509719351125677431819840175165309871529995391445839419007586968016060384312115081716120169302000806892108221298667227740901296749225629504
|
PO_8840997961160323509719351
|
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
|
MD_1175204308310345149590984
| null |
[
"Sb_iter0_T232_0_mp-104_elastic_B222_dist03_8_12"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4238278900617794829399646010585159060551012011425025477808749657242958944699889872963329561519889345371469866110572129102182840097290357692852087720339079
|
CO_4238278900617794829399646
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb48
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 48 |
[
[
3.991218090057373,
-6.912992000579834,
0
],
[
3.991218090057373,
6.912992000579834,
0
],
[
0,
0,
21.063013076782227
]
] |
[
[
2.4720630645751953,
-1.1668349504470825,
0.6574249863624573
],
[
2.366879940032959,
-1.2210689783096313,
12.388110160827637
],
[
4.361865997314453,
2.616292953491211,
0.8105859756469727
],
[
4.437445163726807,
2.6228790283203125,
12.41819953918457
],
[
4.461757183074951,
-4.874917030334473,
0.6432330012321472
],
[
4.478285789489746,
-4.930991172790527,
12.461338996887207
],
[
6.432686805725098,
-1.1252399682998657,
0.7168650031089783
],
[
6.496044158935547,
-1.1844559907913208,
12.44552230834961
],
[
0.0899910032749176,
0.08203300088644028,
3.1275110244750977
],
[
0.11532700061798096,
-0.02029299922287464,
14.688542366027832
],
[
2.286669969558716,
3.764430046081543,
3.2198469638824463
],
[
2.2723240852355957,
3.86417293548584,
14.653545379638672
],
[
2.203476905822754,
-3.708327054977417,
3.1105270385742188
],
[
2.301053047180176,
-3.709352970123291,
14.675370216369629
],
[
4.411470890045166,
0.023569999262690544,
3.1725430488586426
],
[
4.440692901611328,
0.11150900274515152,
14.744157791137695
],
[
2.2411389350891113,
1.2459009885787964,
4.652484893798828
],
[
2.2635738849639893,
1.3136030435562134,
16.227863311767578
],
[
4.427270889282227,
5.036316871643066,
4.70099401473999
],
[
4.443997859954834,
4.963682174682617,
16.33144187927246
],
[
4.326903820037842,
-2.470715045928955,
4.7322998046875
],
[
4.36576509475708,
-2.467539072036743,
16.285438537597656
],
[
6.551465034484863,
1.271567940711975,
4.778324127197266
],
[
6.574460983276367,
1.3066270351409912,
16.311464309692383
],
[
2.185194969177246,
-1.151100993156433,
7.018793106079102
],
[
2.286475896835327,
-1.1887810230255127,
18.54862403869629
],
[
4.37634801864624,
2.5749940872192383,
6.9738640785217285
],
[
4.4365949630737305,
2.5338408946990967,
18.531435012817383
],
[
4.449986934661865,
-4.961343765258789,
6.970951080322266
],
[
4.485586166381836,
-4.916996002197266,
18.571989059448242
],
[
6.634993076324463,
-1.2087030410766602,
6.8943281173706055
],
[
6.615963935852051,
-1.2030969858169556,
18.503812789916992
],
[
0.07198499888181686,
0.08654700219631195,
8.643040657043457
],
[
0.10556399822235107,
0.04172300174832344,
20.09398651123047
],
[
6.16743803024292,
-3.052325963973999,
8.558177947998047
],
[
2.2421929836273193,
3.697089910507202,
20.102733612060547
],
[
2.298542022705078,
-3.7517731189727783,
8.551658630371094
],
[
2.337533950805664,
-3.695067882537842,
20.061399459838867
],
[
4.4885358810424805,
0.060492001473903656,
8.504257202148438
],
[
4.374814033508301,
0.04163099825382233,
20.038667678833008
],
[
2.293571949005127,
1.3348089456558228,
10.778435707092285
],
[
2.464142084121704,
1.203732967376709,
1.4692809581756592
],
[
4.3898701667785645,
5.015958786010742,
10.849079132080078
],
[
4.457160949707031,
4.9676079750061035,
1.5084320306777954
],
[
4.462791919708252,
-2.482314109802246,
10.860668182373047
],
[
4.446694850921631,
-2.4755749702453613,
1.4100970029830933
],
[
6.561034202575684,
1.327515959739685,
10.878902435302734
],
[
6.3813557624816895,
1.316514015197754,
1.399461030960083
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10969711968036646772077344268153274451645119502527683435389949600793817635155767815049098325650993157544850173928903737460032910474043441389999464700543182
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.266563892364502,
1.2480970621109009,
-4.587910175323486
],
[
2.241212844848633,
1.3418323993682861,
1.6641989946365356
],
[
-1.7943414449691772,
-0.18116387724876404,
-2.6987853050231934
],
[
-0.632763147354126,
-1.020237922668457,
-0.06396015733480453
],
[
1.1469447612762451,
3.7070682048797607,
-3.8827128410339355
],
[
0.15455187857151031,
2.464477777481079,
3.840803861618042
],
[
-5.439464092254639,
1.9264084100723267,
-2.0078301429748535
],
[
-2.7551233768463135,
1.2127680778503418,
1.0333690643310547
],
[
2.380919933319092,
1.9587565660476685,
0.3920521140098572
],
[
2.1595983505249023,
1.100428819656372,
-3.054802656173706
],
[
3.047231435775757,
-1.6680424213409424,
1.232736349105835
],
[
1.962774395942688,
-2.025435209274292,
-1.1771029233932495
],
[
-0.0950021967291832,
4.308999538421631,
2.35849666595459
],
[
-0.14287146925926208,
3.333211660385132,
-2.203080892562866
],
[
0.07936862111091614,
-0.5883026123046875,
2.019892692565918
],
[
-0.6632062196731567,
-0.32298699021339417,
-0.15730121731758118
],
[
0.9107024073600769,
-0.19308264553546906,
1.3838672637939453
],
[
0.7471963167190552,
-0.07179784774780273,
-0.13457514345645905
],
[
1.0506794452667236,
-2.9481687545776367,
2.9374706745147705
],
[
0.604063093662262,
-3.1825547218322754,
1.354048490524292
],
[
-2.095086097717285,
1.1627414226531982,
3.157470941543579
],
[
-1.9004734754562378,
1.6066526174545288,
1.9035381078720093
],
[
-2.4769089221954346,
-0.26063528656959534,
5.068986892700195
],
[
-2.0058834552764893,
-1.475732684135437,
3.9805076122283936
],
[
1.3560622930526733,
-0.029020030051469803,
0.35121703147888184
],
[
0.6600750088691711,
0.1453520655632019,
-1.4253488779067993
],
[
-2.3480215072631836,
-1.4893689155578613,
-1.8927404880523682
],
[
-2.482293128967285,
-1.2463618516921997,
-3.4602210521698
],
[
0.7702419757843018,
3.5197746753692627,
-1.9248212575912476
],
[
0.7644299864768982,
2.973295211791992,
-3.870288133621216
],
[
-2.154984712600708,
1.4012820720672607,
-3.8129820823669434
],
[
-2.9151525497436523,
-0.1468324512243271,
-5.2583327293396
],
[
1.7499291896820068,
-1.2979296445846558,
3.319705009460449
],
[
3.0879621505737305,
-2.022075653076172,
-0.4935391843318939
],
[
0.007847719825804234,
-3.3338804244995117,
1.942813515663147
],
[
0.1046612411737442,
-2.690521478652954,
-1.5302830934524536
],
[
1.9954348802566528,
2.047168016433716,
1.4813902378082275
],
[
2.785191535949707,
1.8903805017471313,
-0.9217925667762756
],
[
-0.834387481212616,
0.01282006036490202,
0.01502411998808384
],
[
0.41016075015068054,
0.6995345950126648,
-1.8841866254806519
],
[
3.0824100971221924,
-1.2549221515655518,
-1.968813419342041
],
[
3.055682420730591,
-1.949678659439087,
4.685693264007568
],
[
0.4372870624065399,
-2.372847080230713,
-3.2849724292755127
],
[
0.937131941318512,
-2.685453414916992,
5.086813449859619
],
[
-0.6748067736625671,
0.588058352470398,
0.03380817174911499
],
[
-1.7368117570877075,
-0.22197745740413666,
2.069652795791626
],
[
-3.193547487258911,
-0.7761120796203613,
-1.1034342050552368
],
[
-4.6151628494262695,
-3.1940343379974365,
1.486310601234436
]
] | null |
[
[
257.1428527832031,
0.5446969866752625,
-0.5560150146484375
],
[
0.5446969866752625,
237.9499053955078,
-8.441337585449219
],
[
-0.5560150146484375,
-8.441337585449219,
222.5221405029297
]
] | true | null | null | -144.390213 | null | 3.606124 | 6.109845 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:38:09 |
6978702395828153908918900026007877140157281885098922074080079265867730169633482491729275480772940104091793576965204976025638031499254471916190238759293925
|
PO_6978702395828153908918900
|
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
|
MD_1175204308310345149590984
| null |
[
"Sb_iter0_T930_0_mp-104_elastic_B222_dist03_9_18",
"Sb_iter0_T930_0_mp-104_elastic_B222_dist03_9_25"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4272856035978802137483765130025035086345202832655706899320089175798110344766413994101603074238857212958167137231331754487774719241518239759330633044334917
|
CO_4272856035978802137483765
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
6.205383777618408,
0,
0
],
[
0,
6.205383777618408,
0
],
[
0,
0,
4.343769073486328
]
] |
[
[
5.49110221862793,
0.7269189953804016,
0.5463050007820129
],
[
1.024271011352539,
5.41533088684082,
2.551754951477051
],
[
5.250349998474121,
3.980792999267578,
0.47064900398254395
],
[
0.5819159746170044,
2.356765031814575,
2.7619590759277344
],
[
2.336448907852173,
0.5545009970664978,
0.5099679827690125
],
[
3.880784034729004,
5.576087951660156,
2.704735040664673
],
[
2.2451329231262207,
3.773003101348877,
0.3026820123195648
],
[
4.011528015136719,
2.438138961791992,
2.562714099884033
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1982653918220825653249802565812878585103504768645897108738743679344328225873340264986086296783819405575334524439511787448968331961126311357901029128464578
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.11250313371419907,
0.5623369812965393,
-0.28259268403053284
],
[
-1.7610734701156616,
-0.40198150277137756,
0.5785423517227173
],
[
0.7198420166969299,
0.00083534000441432,
-0.002681270008906722
],
[
1.193289875984192,
-0.5012338757514954,
-0.5929296016693115
],
[
0.3568548560142517,
1.8079155683517456,
-0.48269760608673096
],
[
1.183995246887207,
-0.17409226298332214,
-0.3360649645328522
],
[
-0.016503600403666496,
-0.8526960611343384,
0.9096062183380127
],
[
-1.7889201641082764,
-0.44109025597572327,
0.20877549052238464
]
] | null |
[
[
35.65364074707031,
0.6088389754295349,
0.3690820038318634
],
[
0.6088389754295349,
33.8661003112793,
-0.8246129751205444
],
[
0.3690820038318634,
-0.8246129751205444,
36.276283264160156
]
] | true | null | null | -25.93433 | null | 1.366092 | 1.904967 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:58:14 |
1995780140789567593477300418039106837353733371405971848034541682956459958393333072660495121421684783157707682310789699579825310187386660461046827077075453
|
PO_1995780140789567593477300
|
{"materials-project-id": "mp-133", "temperature": 930, "hash": "13295749509647549935160392138551079103602281789992576967326971612928117968538734183574278413017239881185917010458995421009268357269767318688564098891691309", "id": "MD_1329574950964754993516039"}
|
MD_1329574950964754993516039
| null |
[
"Sb_iter2_2_mp-133_elastic_B222_dist03_5_930_3"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4290906850120488344981885360707099106560825186036766131386796699571983513534682480464596789641957585330532748676473335585070457505470873153537666972924116
|
CO_4290906850120488344981885
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
6.2448039054870605,
0,
0
],
[
0,
8.695035934448242,
0
],
[
-0.0778300017118454,
2.6435110569000244,
8.8117036819458
]
] |
[
[
3.5843288898468018,
1.854030966758728,
1.2532620429992676
],
[
1.160048007965088,
10.687646865844727,
8.565322875976562
],
[
4.863711833953857,
7.113999843597412,
1.8829599618911743
],
[
0.3360159993171692,
7.009303092956543,
4.766201972961426
],
[
0.22878600656986237,
1.2334359884262085,
2.2893500328063965
],
[
0.3374899923801422,
4.733010768890381,
7.156946182250977
],
[
3.214185953140259,
4.762844085693359,
1.02457594871521
],
[
4.064191818237305,
3.721311092376709,
4.329826831817627
],
[
2.832598924636841,
8.716355323791504,
3.6814239025115967
],
[
3.2265679836273193,
5.261575222015381,
6.589779853820801
],
[
5.367397785186768,
9.482090950012207,
5.445970058441162
],
[
2.474052906036377,
7.862722873687744,
6.595911979675293
],
[
0.3805429935455322,
4.441512107849121,
3.23028302192688
],
[
1.7943710088729858,
2.4205849170684814,
5.596133232116699
],
[
6.069414138793945,
5.074003219604492,
0.15716199576854706
],
[
4.402554988861084,
2.5759389400482178,
7.928517818450928
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
553408851811011946652102090982261222453194184952727555351774072266981772586436373913938471825645510319739562464723248924472217097930124148397767026391538
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.11890307813882828,
-0.19138677418231964,
0.3210236728191376
],
[
-0.00521737989038229,
0.12303896993398666,
0.2334054410457611
],
[
-0.12930473685264587,
0.6451955437660217,
0.3189866542816162
],
[
0.14374065399169922,
-0.5879053473472595,
-0.008648679591715336
],
[
-0.09663538634777069,
0.1781000792980194,
0.03557733818888664
],
[
-0.08825407177209854,
0.19274316728115082,
0.03768935054540634
],
[
-0.2990979254245758,
0.08176328986883163,
-0.09479670226573944
],
[
0.1757289171218872,
-0.04768513888120651,
-1.0193116664886475
],
[
-0.09076263755559921,
0.13593055307865143,
-0.22505277395248413
],
[
0.7371419072151184,
-0.7011792063713074,
0.40347471833229065
],
[
-0.4274071455001831,
0.8209323287010193,
-0.2067321538925171
],
[
0.020186619833111763,
1.3614935874938965,
0.5947850346565247
],
[
0.6983942985534668,
-0.6407932043075562,
-0.6487530469894409
],
[
-1.0998730659484863,
-0.4380640685558319,
0.02718220092356205
],
[
0.39099743962287903,
-0.5272257328033447,
-0.010339610278606415
],
[
-0.04863268882036209,
-0.4049828052520752,
0.2416689097881317
]
] | null |
[
[
6.760630130767822,
-0.0747160017490387,
-1.6808780431747437
],
[
-0.0747160017490387,
9.656891822814941,
1.6407159566879272
],
[
-1.6808780431747437,
1.6407159566879272,
1.9514579772949219
]
] | true | null | null | -61.352505 | null | 0.690223 | 1.485881 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:06:53 |
11784815021582899907064299861753922453685995451393767667981928448040283179535895619096269914079049590043201605544003038790354079474200550860546540280144496
|
PO_1178481502158289990706429
|
{"materials-project-id": "mp-1179605", "temperature": 930, "hash": "10697138098915627843881903649647606609210529557860022746790534547878579860622982328899069195136728065135352912118809378780469320443629179075558145997738683", "id": "MD_1069713809891562784388190"}
|
MD_1069713809891562784388190
| null |
[
"Sb_iter2_1_mp-1179605_elastic_B222_dist03_11_930_9"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4306092794457950639789616669537398308421900140666268570854152018796206791879139427361276908760858738341745198272418597324979194108043896440119605094491520
|
CO_4306092794457950639789616
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
8.719467163085938,
0,
0
],
[
0,
8.719467163085938,
0
],
[
0,
0,
9.581831932067871
]
] |
[
[
0.09193199872970581,
0.09738700091838837,
9.577251434326172
],
[
0.10256300121545792,
0.08730900287628174,
4.7909722328186035
],
[
0.014213000424206257,
4.797002792358398,
0.004918000195175409
],
[
0.022336000576615334,
4.791814804077148,
4.795309066772461
],
[
4.7896552085876465,
0.018844999372959137,
9.579814910888672
],
[
4.793551921844482,
0.031247999519109726,
4.786829948425293
],
[
4.789609909057617,
4.789752006530762,
0.0009629999985918403
],
[
4.775608062744141,
4.779435157775879,
4.795334815979004
],
[
0.015838999301195145,
2.3982670307159424,
2.3945751190185547
],
[
0.017116999253630638,
2.38214111328125,
7.187554836273193
],
[
0.08983899652957916,
7.091855049133301,
2.399775981903076
],
[
0.099201999604702,
7.101556777954102,
7.18560791015625
],
[
4.791129112243652,
2.3942298889160156,
2.389530897140503
],
[
4.791765213012695,
2.39797306060791,
7.186086177825928
],
[
4.79324197769165,
7.158332824707031,
2.3937768936157227
],
[
4.780025005340576,
7.177961826324463,
7.194684982299805
],
[
2.4023289680480957,
0.017865000292658806,
2.3776888847351074
],
[
2.400541067123413,
0.011188000440597534,
7.195375919342041
],
[
2.3893420696258545,
4.779430866241455,
2.397775888442993
],
[
2.4113659858703613,
4.772803783416748,
7.194981098175049
],
[
7.085813045501709,
0.08727700263261795,
2.397528886795044
],
[
7.090991973876953,
0.09647700190544128,
7.186050891876221
],
[
7.1638031005859375,
4.777379989624023,
2.3952529430389404
],
[
7.1578850746154785,
4.794045925140381,
7.179593086242676
],
[
2.385622024536133,
2.4112939834594727,
9.576091766357422
],
[
2.4046730995178223,
2.4076850414276123,
4.779991149902344
],
[
2.404961109161377,
7.165909767150879,
0.0036830001045018435
],
[
2.404694080352783,
7.166934967041016,
4.789196968078613
],
[
7.166086196899414,
2.402735948562622,
0.003742000088095665
],
[
7.160711765289307,
2.4035959243774414,
4.794345855712891
],
[
7.097449779510498,
7.093791961669922,
0.0037869999650865793
],
[
7.098086833953857,
7.098455905914307,
4.789406776428223
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7710506401245654172713705740042937941639385224262965593974403647666344294690194481883508344070661976102130366929468176329083651731130136005823981434693056
| 1 |
VASP
|
DFT-PBE
| null |
[
[
4.777066230773926,
4.743226051330566,
0.045353151857852936
],
[
4.804253578186035,
4.901330947875977,
-0.010445229709148407
],
[
2.157407283782959,
-0.6022841334342957,
-0.10081274807453156
],
[
2.1288530826568604,
-0.5833454728126526,
0.007603500038385391
],
[
-0.5259186625480652,
2.1833887100219727,
0.05790271982550621
],
[
-0.5961633920669556,
2.0831823348999023,
0.011160070076584816
],
[
-0.5174873471260071,
-0.5185487866401672,
-0.004922499880194664
],
[
-0.4998260736465454,
-0.4908647835254669,
0.0029423299711197615
],
[
2.1545770168304443,
0.47984084486961365,
0.050425831228494644
],
[
2.133106231689453,
0.7111189961433411,
-0.01720155030488968
],
[
4.806797504425049,
-4.73712158203125,
-0.0223254207521677
],
[
4.666269302368164,
-4.819007396697998,
0.004818039946258068
],
[
-0.5284647345542908,
0.5177727341651917,
-0.003100879956036806
],
[
-0.5154563784599304,
0.5199645757675171,
0.007511720061302185
],
[
-0.5985692143440247,
-2.145703077316284,
0.03862883895635605
],
[
-0.4652119278907776,
-2.2059874534606934,
-0.10990133881568909
],
[
0.5421759486198425,
2.128049850463867,
0.11098227649927139
],
[
0.5522467494010925,
2.230595588684082,
-0.05741240084171295
],
[
0.5197461843490601,
-0.5190436244010925,
-0.00486805010586977
],
[
0.47920799255371094,
-0.5095124840736389,
-0.0017245799535885453
],
[
-4.710330486297607,
4.827247619628906,
-0.01697905920445919
],
[
-4.764959812164307,
4.6539177894592285,
-0.008301399648189545
],
[
-2.1434783935546875,
-0.4877500534057617,
0.05669761076569557
],
[
-2.045647621154785,
-0.5737320184707642,
0.054958730936050415
],
[
0.5270171165466309,
0.5246062874794006,
0.0040620299987494946
],
[
0.49709898233413696,
0.5046578645706177,
0.0059113698080182076
],
[
0.4807727634906769,
-2.185631036758423,
-0.004630470182746649
],
[
0.5954214334487915,
-2.099173069000244,
-0.04294988885521889
],
[
-2.1510467529296875,
0.5493720173835754,
-0.03600829839706421
],
[
-2.06839919090271,
0.5051220655441284,
-0.025014519691467285
],
[
-4.793161869049072,
-4.7518534660339355,
-0.02278365008533001
],
[
-4.897911548614502,
-4.833863258361816,
0.030416369438171387
]
] | null |
[
[
122.76424407958984,
0.2360370010137558,
-0.05260699987411499
],
[
0.2360370010137558,
121.91376495361328,
0.21136699616909027
],
[
-0.052606001496315,
0.21136699616909027,
115.08219146728516
]
] | true | null | null | -104.093262 | null | 2.977375 | 6.88162 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:23:40 |
9976530373472992873572138171033744234559947167283773475830092218542059246130811080967038091624541114369060548629738797175351769515570079999416193220006712
|
PO_9976530373472992873572138
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T232_11_mp-10630_elastic_B222_dist03_3_12"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4327467209070716239271898321631716887624549783201695569562268888759434474470673907975335006115248842634665339780983346652972124959259156575328437235497221
|
CO_4327467209070716239271898
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb17
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 17 |
[
[
7.588399887084961,
0,
0
],
[
0,
7.588399887084961,
0
],
[
0,
0,
7.588399887084961
]
] |
[
[
0.00002300000051036477,
0.0009410000056959689,
7.584125995635986
],
[
1.9312399625778198,
1.8947089910507202,
1.8974970579147339
],
[
3.7895219326019287,
0.005375000182539225,
0.0027119999285787344
],
[
5.660520076751709,
1.9002779722213745,
1.899412989616394
],
[
0.0013229999458417296,
3.794337034225464,
7.585257053375244
],
[
1.9005769491195679,
5.695302963256836,
1.8954650163650513
],
[
3.7955760955810547,
3.796457052230835,
0.0005070000188425183
],
[
5.686131954193115,
5.688523769378662,
1.8993829488754272
],
[
7.584463119506836,
7.585330009460449,
3.7960751056671143
],
[
1.8939310312271118,
1.8878999948501587,
5.692169189453125
],
[
3.7930660247802734,
7.586363792419434,
3.7968270778656006
],
[
5.695191860198975,
1.8998459577560425,
5.6911492347717285
],
[
0.0021089999936521053,
3.7934510707855225,
3.7939980030059814
],
[
1.8996649980545044,
5.690028190612793,
5.691407203674316
],
[
3.7974820137023926,
3.7922959327697754,
3.7937560081481934
],
[
5.687745094299316,
5.698399066925049,
5.695837020874023
],
[
0.00023299999884329736,
1.894765019416809,
1.8887239694595337
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12971179433579045588690350279275576138074345467868504509705531980798620338150923390854633104951183221120983271319937625934615528537033736917322974015811808
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.004117379896342754,
-2.720674753189087,
-2.7079808712005615
],
[
33.55869674682617,
0.007818239741027355,
0.16298194229602814
],
[
0.009864740073680878,
-0.26712098717689514,
-0.26874980330467224
],
[
-33.86803436279297,
0.08279965072870255,
0.184952512383461
],
[
0.0031282100826501846,
2.697540760040283,
-2.686342477798462
],
[
0.07274036109447479,
-0.004794210195541382,
0.003440219908952713
],
[
-0.0036736000329256058,
0.26736772060394287,
-0.2736417055130005
],
[
-0.07056943327188492,
-0.0016066899988800287,
0.0032956800423562527
],
[
-0.00001897000038297847,
-2.624077796936035,
2.6232542991638184
],
[
0.08923608064651489,
0.007509729824960232,
-0.0014899399830028415
],
[
-0.00007762000313960016,
-0.27150315046310425,
0.26865193247795105
],
[
-0.08900980651378632,
0.009348819963634014,
-0.00017298999591730535
],
[
0.005928019993007183,
2.6397173404693604,
2.6389405727386475
],
[
0.2608277499675751,
-0.014126979745924473,
-0.01169199962168932
],
[
-0.007272770162671804,
0.27372899651527405,
0.2762977182865143
],
[
-0.2621217370033264,
-0.00313248997554183,
-0.004610859788954258
],
[
0.30451658368110657,
-0.07878614217042923,
-0.20710648596286774
]
] | null |
[
[
131.97903442382812,
-0.20574599504470825,
-0.09411700069904327
],
[
-0.20574599504470825,
21.467876434326172,
0.041682999581098557
],
[
-0.09411700069904327,
0.041682999581098557,
21.483543395996094
]
] | true | null | null | -45.092613 | null | 5.015996 | 33.868641 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:02:54 |
1336028922826482614089436441527764525711885709334102609018591671903883968563143125031097296150018113298656838261342067116415242223333993959991901106842308
|
PO_1336028922826482614089436
|
{"materials-project-id": "mp-7761", "hash": "2164565307674838913500201364138125731935387646625322538171597948934117019257957345082945067077887664336723459623435706766839422424665877210760925335522098", "id": "MD_2164565307674838913500201"}
|
MD_2164565307674838913500201
| null |
[
"Sb_iter0_T232_6_mp-7761_interstitials_BCC2_interOh_7"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4342840001369928614967850805441899675037563059353619701854072434655001778748495292260821998193275800326944356360703075245828782674963212394853720554192080
|
CO_4342840001369928614967850
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb48
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 48 |
[
[
5.70173978805542,
-7.596693992614746,
0
],
[
5.70173978805542,
7.596693992614746,
0
],
[
0,
0,
23.146167755126953
]
] |
[
[
2.2584149837493896,
-1.151129961013794,
0.7872869968414307
],
[
2.260248899459839,
-1.251939058303833,
12.343976020812988
],
[
4.411871910095215,
2.668898105621338,
0.8429059982299805
],
[
4.413918972015381,
2.598499059677124,
12.424636840820312
],
[
4.445766925811768,
-5.0519118309021,
0.7599040269851685
],
[
4.4584431648254395,
-5.0219597816467285,
12.337903022766113
],
[
6.670164108276367,
-1.2120440006256104,
0.790611982345581
],
[
6.570224761962891,
-1.2337069511413574,
12.361533164978027
],
[
5.704367160797119,
-7.553409099578857,
3.13385009765625
],
[
5.705530166625977,
-7.582849025726318,
14.696405410766602
],
[
7.982582092285156,
-3.799954891204834,
3.149090051651001
],
[
7.964474201202393,
-3.7036449909210205,
14.761133193969727
],
[
7.969958782196045,
3.814060926437378,
3.126451015472412
],
[
7.918912887573242,
3.7813339233398438,
14.751235961914062
],
[
4.484129905700684,
0.06676000356674194,
3.1328580379486084
],
[
4.425858974456787,
0.1458989977836609,
14.784730911254883
],
[
2.2285919189453125,
1.2907910346984863,
4.561971187591553
],
[
2.2032129764556885,
1.24515700340271,
16.296123504638672
],
[
4.4442949295043945,
5.116827011108398,
4.645007133483887
],
[
4.481571197509766,
5.043166160583496,
16.234203338623047
],
[
4.358183860778809,
-2.524070978164673,
4.649274826049805
],
[
4.463383197784424,
-2.4662489891052246,
16.254371643066406
],
[
6.599407196044922,
1.2786890268325806,
4.683253765106201
],
[
6.6007537841796875,
1.3482049703598022,
16.183849334716797
],
[
2.1896190643310547,
-1.210994005203247,
7.009117126464844
],
[
2.214693069458008,
-1.1763770580291748,
18.567506790161133
],
[
4.4766058921813965,
2.5812180042266846,
6.98460578918457
],
[
4.445191860198975,
2.565993070602417,
18.58223533630371
],
[
4.449181079864502,
-4.967522144317627,
7.021317958831787
],
[
4.419635772705078,
-4.970028877258301,
18.62855339050293
],
[
6.641942977905273,
-1.2284660339355469,
7.008333206176758
],
[
6.619787216186523,
-1.2386729717254639,
18.53919792175293
],
[
5.733887195587158,
-7.532908916473389,
8.52641487121582
],
[
5.707230091094971,
-7.518592834472656,
20.05748748779297
],
[
7.976294994354248,
-3.6641159057617188,
8.549799919128418
],
[
7.977578163146973,
-3.7579729557037354,
20.09956169128418
],
[
7.9530158042907715,
3.864880084991455,
8.501935958862305
],
[
7.943183898925781,
3.817750930786133,
20.134328842163086
],
[
4.513034820556641,
0.03622199967503548,
8.503952980041504
],
[
4.437248229980469,
0.024529999122023582,
20.08708953857422
],
[
2.2672441005706787,
1.3342339992523193,
10.879672050476074
],
[
2.2267119884490967,
1.283568024635315,
22.368297576904297
],
[
4.347259044647217,
5.103835105895996,
10.86911392211914
],
[
4.41474723815918,
5.138594150543213,
22.425302505493164
],
[
4.504171848297119,
-2.4542019367218018,
10.895428657531738
],
[
4.480841159820557,
-2.490185022354126,
22.525110244750977
],
[
6.612148761749268,
1.280248999595642,
10.893889427185059
],
[
6.557888984680176,
1.3606319427490234,
22.488874435424805
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4763066825021578124696885563579003861559354042458684449286902309277746012098045942254988725564303479376079434036960790436112288389301403502041415198019298
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.47493302822113037,
-0.20657466351985931,
0.41443637013435364
],
[
-0.5592375993728638,
0.1773247867822647,
0.31247788667678833
],
[
-0.07788774371147156,
0.03560132160782814,
-0.3442899286746979
],
[
0.18284252285957336,
0.18961946666240692,
-0.2769987881183624
],
[
-0.5169958472251892,
-0.08518058806657791,
0.3590419888496399
],
[
-0.4777916371822357,
-0.10470440983772278,
0.30136632919311523
],
[
0.18105268478393555,
0.41724830865859985,
-0.20695534348487854
],
[
0.6175923943519592,
0.45915618538856506,
0.06363380700349808
],
[
-0.08854912966489792,
-0.35510268807411194,
-0.23781520128250122
],
[
0.0810396671295166,
-0.3229787349700928,
-0.0031247299630194902
],
[
0.15180790424346924,
0.4660162925720215,
-0.05051087960600853
],
[
0.1326596736907959,
-0.06561286002397537,
0.2200925350189209
],
[
-0.17189985513687134,
-0.3617488145828247,
-0.4436076283454895
],
[
0.01826000027358532,
-0.19905881583690643,
-0.3270827829837799
],
[
-0.02158452942967415,
-0.37784314155578613,
-0.5268876552581787
],
[
-0.12419784814119339,
-0.4770244359970093,
-0.6950544714927673
],
[
-0.0757339596748352,
0.03461860865354538,
0.39335447549819946
],
[
-0.31398695707321167,
0.45874226093292236,
-0.16495509445667267
],
[
0.2306516468524933,
0.08996745944023132,
-0.37484118342399597
],
[
0.2756434977054596,
0.2144230306148529,
-0.5060914754867554
],
[
0.45074108242988586,
-0.09819090366363525,
0.25249287486076355
],
[
0.45433059334754944,
-0.2104301005601883,
0.21397997438907623
],
[
0.22772501409053802,
0.26735106110572815,
0.513882040977478
],
[
0.3699105381965637,
0.28755515813827515,
0.5857869386672974
],
[
0.06081259995698929,
-0.13034947216510773,
0.017195729538798332
],
[
-0.0986599326133728,
-0.37703415751457214,
0.11523620784282684
],
[
0.4619617760181427,
0.28594550490379333,
-0.19674740731716156
],
[
0.45590630173683167,
0.2831709086894989,
-0.16460387408733368
],
[
0.19947932660579681,
-0.0913991779088974,
0.4270828366279602
],
[
0.22395995259284973,
-0.13580822944641113,
0.37220317125320435
],
[
0.21474577486515045,
-0.23767605423927307,
-0.4145834147930145
],
[
0.024283699691295624,
-0.20567356050014496,
-0.3518539071083069
],
[
-0.1322808563709259,
0.35111722350120544,
0.11312007904052734
],
[
-0.07531330734491348,
0.37015384435653687,
0.1894809603691101
],
[
0.15379725396633148,
0.23056374490261078,
0.371040940284729
],
[
-0.02227674052119255,
0.36235812306404114,
0.3502596616744995
],
[
0.10269579291343689,
-0.24570848047733307,
-0.13186141848564148
],
[
0.1361905038356781,
-0.041613589972257614,
-0.2229665368795395
],
[
-0.12413527071475983,
0.17812170088291168,
0.458329975605011
],
[
0.11822544783353806,
0.1187901496887207,
0.4339735209941864
],
[
-0.57492595911026,
-0.10806778818368912,
-0.2449531853199005
],
[
-0.36598774790763855,
0.22423429787158966,
-0.27306970953941345
],
[
-0.622654914855957,
0.059555649757385254,
-0.3740219175815582
],
[
-0.6120544075965881,
0.07403244078159332,
-0.33823102712631226
],
[
-0.23106445372104645,
-0.48620811104774475,
-0.07524033635854721
],
[
0.018332500010728836,
-0.17265282571315765,
0.052694711834192276
],
[
0.006360160186886787,
-0.1704527586698532,
0.21725529432296753
],
[
0.21112431585788727,
-0.3687286078929901,
0.19792038202285767
]
] | null |
[
[
-56.77179718017578,
0.9381710290908813,
0.5769100189208984
],
[
0.9381710290908813,
-49.68125534057617,
2.698970079421997
],
[
0.5769100189208984,
2.698970079421997,
-38.76811599731445
]
] | true | null | null | -178.366165 | null | 0.499246 | 0.852102 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:18:57 |
2300577805009686102350353598948347463699130975985872123863890733812944789177762800208847330391797100559169970600663705568973699840443199824231218001030124
|
PO_2300577805009686102350353
|
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
|
MD_1175204308310345149590984
| null |
[
"Sb_iter0_T232_0_mp-104_elastic_B222_dist03_0_15"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
438174594721434928912325254454987970690193189576454421775421185884845322265565963133800333118371475058547439366393011174488987422493287533385684664641874
|
CO_4381745947214349289123252
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb7
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 7 |
[
[
6.205383777618408,
0,
0
],
[
0,
6.205383777618408,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
0.14149600267410278,
0.3179070055484772,
2.8736250400543213
],
[
0.5959759950637817,
2.447391986846924,
0.22182099521160126
],
[
5.960238933563232,
3.5845909118652344,
3.430511951446533
],
[
2.861522912979126,
0.39480701088905334,
0.2638919949531555
],
[
3.19873309135437,
6.066219806671143,
3.066857099533081
],
[
3.453763008117676,
3.367516040802002,
6.120841979980469
],
[
3.143731117248535,
3.1810390949249268,
3.2996530532836914
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11883081218569958367881079028877351783156453434223049650966836026412113209588785336959263618928683129832434205958041430671483427156215606791461030004027927
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.15370763838291168,
-0.027648750692605972,
0.03459281846880913
],
[
-0.03762795031070709,
-0.11639203876256943,
0.12406405806541443
],
[
0.8332045078277588,
-0.13473773002624512,
-0.20858657360076904
],
[
-0.14414221048355103,
0.13005201518535614,
-0.49414920806884766
],
[
-0.3090834617614746,
0.5697577595710754,
0.3597499430179596
],
[
-0.3248690962791443,
-0.21382218599319458,
0.48187729716300964
],
[
-0.1712723672389984,
-0.2070259302854538,
-0.2974499762058258
]
] | null |
[
[
0.2932339906692505,
0.27396899461746216,
0.04096899926662445
],
[
0.27396899461746216,
-0.7543550133705139,
0.554714024066925
],
[
0.04096899926662445,
0.554714024066925,
0.7135649919509888
]
] | true | null | null | -27.131718 | null | 0.49942 | 0.869421 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:51:16 |
10642023220372407231400181965397739493705409701146277455118903457665237247654081018989047776014873493028478479101395936950862375772084510077630067716071919
|
PO_1064202322037240723140018
|
{"materials-project-id": "mp-133", "hash": "1531921544206064124007380567577226770532996707798244072992707761808477953927453709011479087869652669633370820609163606794407949159849602282969049486806577", "id": "MD_1531921544206064124007380"}
|
MD_1531921544206064124007380
| null |
[
"Sb_iter0_T930_2_mp-133_vacancies_Vac_0_104"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
440797877508606245544803992320935358947556636827300471121459424587303356764722893837527202124074003936858703495201681155971746054941744774788002902296453
|
CO_4407978775086062455448039
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
8.719467163085938,
0,
0
],
[
0,
8.719467163085938,
0
],
[
0,
0,
12.456381797790527
]
] |
[
[
0.02521600015461445,
0.02987699955701828,
12.444466590881348
],
[
0.03473600000143051,
0.021599000319838524,
4.790510177612305
],
[
8.715474128723145,
4.799191951751709,
0.001415999955497682
],
[
0.004255000036209822,
4.795320987701416,
4.795237064361572
],
[
4.79258394241333,
8.719062805175781,
12.450889587402344
],
[
4.796811103820801,
0.011966999620199203,
4.788153171539307
],
[
4.792703151702881,
4.792862892150879,
0.0011239999439567327
],
[
4.781332969665527,
4.784483909606934,
4.795190811157227
],
[
8.718152046203613,
2.394853115081787,
2.393692970275879
],
[
8.718002319335938,
2.380419969558716,
7.190799236297607
],
[
0.024734999984502792,
7.157124996185303,
2.399872064590454
],
[
0.032214999198913574,
7.167031764984131,
7.193356037139893
],
[
4.794379234313965,
2.391184091567993,
2.389944076538086
],
[
4.79447603225708,
2.394637107849121,
7.185789108276367
],
[
4.796596050262451,
7.177480220794678,
2.3931078910827637
],
[
4.784163951873779,
7.195549011230469,
7.197434902191162
],
[
2.3978021144866943,
0.0005310000269673765,
2.3792500495910645
],
[
2.396785020828247,
8.712434768676758,
7.197640895843506
],
[
2.3871519565582275,
4.784640789031982,
2.3967928886413574
],
[
2.4060258865356445,
4.778763771057129,
7.193190097808838
],
[
7.152041912078857,
0.02256700024008751,
2.397887945175171
],
[
7.158076763153076,
0.030160000547766685,
7.193899154663086
],
[
7.182043075561523,
4.782721042633057,
2.3942151069641113
],
[
7.177835941314697,
4.79657506942749,
7.1836981773376465
],
[
2.3843719959259033,
2.4056570529937744,
12.451927185058594
],
[
2.4000070095062256,
2.402431011199951,
4.782425880432129
],
[
2.400909900665283,
7.185476779937744,
12.456080436706543
],
[
2.3993868827819824,
7.184313774108887,
4.790468215942383
],
[
7.185329914093018,
2.398559093475342,
0.000011000000085914508
],
[
7.178989887237549,
2.399060010910034,
4.794609069824219
],
[
7.163701057434082,
7.160576820373535,
12.45201301574707
],
[
7.164092063903809,
7.163805961608887,
4.788798809051514
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6257122208069330391259171520616018961244221284682388835011720004905936329540257078301678052587550411612046755898767246245855978645136023120874146602776188
| 1 |
VASP
|
DFT-PBE
| null |
[
[
8.830533981323242,
8.821828842163086,
-3.0360631942749023
],
[
9.530627250671387,
9.582169532775879,
-0.12742751836776733
],
[
1.6399415731430054,
-0.7890110611915588,
-1.514004111289978
],
[
2.151979684829712,
-0.5593211650848389,
0.3043314218521118
],
[
-0.7155117988586426,
1.602840781211853,
-1.4591693878173828
],
[
-0.5656225085258484,
2.115361452102661,
0.3103739321231842
],
[
-0.7099372148513794,
-0.6990177631378174,
0.11829081922769547
],
[
-0.5642383098602295,
-0.5483300089836121,
0.273355633020401
],
[
2.1781651973724365,
0.4582417905330658,
-0.2610970735549927
],
[
1.5716677904129028,
0.884251594543457,
1.4490302801132202
],
[
9.384259223937988,
-9.301815032958984,
0.07632841169834137
],
[
8.664087295532227,
-8.759724617004395,
3.0562827587127686
],
[
-0.5759015679359436,
0.5634479522705078,
-0.274981290102005
],
[
-0.7112577557563782,
0.7159785628318787,
-0.10344026982784271
],
[
-0.5720061659812927,
-2.172430992126465,
-0.27680084109306335
],
[
-0.6678979992866516,
-1.611559510231018,
1.4287097454071045
],
[
0.512539803981781,
2.1467905044555664,
-0.21811994910240173
],
[
0.7336885333061218,
1.6409049034118652,
1.4597903490066528
],
[
0.5702052116394043,
-0.5758681297302246,
-0.26752665638923645
],
[
0.697129487991333,
-0.6943086981773376,
-0.1390272080898285
],
[
-9.278971672058105,
9.390814781188965,
0.0754348486661911
],
[
-8.766222953796387,
8.624011039733887,
3.045656204223633
],
[
-2.170259475708008,
-0.4719388782978058,
-0.24422994256019592
],
[
-1.5125257968902588,
-0.7879145741462708,
1.4692811965942383
],
[
0.7028160095214844,
0.7101548910140991,
0.13269564509391785
],
[
0.5520792007446289,
0.5650301575660706,
0.2615273594856262
],
[
0.6753357648849487,
-1.6126316785812378,
-1.5169422626495361
],
[
0.569892406463623,
-2.1222047805786133,
0.2702474892139435
],
[
-1.5999506711959839,
0.7264114022254944,
-1.4998962879180908
],
[
-2.0940279960632324,
0.49120086431503296,
0.28865864872932434
],
[
-8.84153938293457,
-8.807082176208496,
-3.038853406906128
],
[
-9.619104385375977,
-9.5263090133667,
-0.04242594167590141
]
] | null |
[
[
122.87541961669922,
0.3709239959716797,
-0.03537900000810623
],
[
0.3709230124950409,
122.29206085205078,
0.038350000977516174
],
[
-0.03537900000810623,
0.038350000977516174,
84.2358169555664
]
] | true | null | null | -98.167259 | null | 4.628671 | 13.538077 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:11:08 |
1508925989421894764999840695607791833992902731314635272684159256623996050458515958600870462947021455073716617967838775984263627707311984878686641997130569
|
PO_1508925989421894764999840
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T232_11_mp-10630_elastic_B222_dist03_4_3"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
441356126958528362849453588057225467275054673642335970375755375675625270929431325632200583122464989538958812908140574519478714060092826134644806541861277
|
CO_4413561269585283628494535
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
6.2448039054870605,
0,
0
],
[
0,
8.695035934448242,
0
],
[
-0.0778300017118454,
2.6435110569000244,
8.8117036819458
]
] |
[
[
1.5604369640350342,
2.407651901245117,
2.4508869647979736
],
[
0.746891975402832,
9.598766326904297,
5.94883394241333
],
[
1.131775975227356,
8.137543678283691,
8.514177322387695
],
[
1.4547200202941895,
5.373732089996338,
7.257019996643066
],
[
4.074153900146484,
2.7869958877563477,
0.6172959804534912
],
[
3.698198080062866,
7.278420925140381,
4.6558661460876465
],
[
0.029976999387145042,
5.981566905975342,
2.2623610496520996
],
[
3.126368999481201,
5.845880031585693,
2.287166118621826
],
[
0.8934580087661743,
3.4474599361419678,
4.977414131164551
],
[
4.279487133026123,
10.496282577514648,
6.6611552238464355
],
[
5.150958061218262,
9.546028137207031,
2.929327964782715
],
[
5.071599006652832,
5.253402233123779,
6.60295295715332
],
[
3.9952778816223145,
3.380837917327881,
4.249725818634033
],
[
3.1290390491485596,
8.686107635498047,
0.5715590119361877
],
[
1.5276069641113281,
8.154573440551758,
2.9105849266052246
],
[
4.466300010681152,
7.96518087387085,
7.5973100662231445
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4911461411036950944209009716711526607190797311256760588664272626300152914814721749200820114224192781320025889934660104844698702244382095425439915436055552
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.10290417820215225,
0.5656428933143616,
-1.034671664237976
],
[
-0.037653401494026184,
-0.9580593109130859,
0.08839395642280579
],
[
0.07977619767189026,
-0.04395626112818718,
-0.3788089156150818
],
[
1.3859997987747192,
0.21953578293323517,
0.3354682922363281
],
[
0.05258411169052124,
0.16006286442279816,
0.051431819796562195
],
[
0.2922461926937103,
0.3406439423561096,
0.7227189540863037
],
[
-1.0041241645812988,
-1.3678290843963623,
0.2385302037000656
],
[
0.8953918814659119,
-1.4235891103744507,
-0.7482262253761292
],
[
0.3162146806716919,
1.3849375247955322,
-0.008201969787478447
],
[
-0.14436683058738708,
1.257265329360962,
0.05235183984041214
],
[
-0.9604630470275879,
-0.03655247017741203,
0.023860489949584007
],
[
-1.0397579669952393,
-0.3841807246208191,
-0.08011972904205322
],
[
-0.1720222532749176,
-0.022608330473303795,
-0.6472957730293274
],
[
0.4954844117164612,
-0.07583153992891312,
-0.5591186285018921
],
[
-0.10773848742246628,
1.4405814409255981,
0.9409009218215942
],
[
-0.15454518795013428,
-1.0561341047286987,
1.0028440952301025
]
] | null |
[
[
15.52714729309082,
-2.149686098098755,
-0.9739819765090942
],
[
-2.149686098098755,
22.618379592895508,
1.420212984085083
],
[
-0.9739819765090942,
1.420212984085083,
17.482982635498047
]
] | true | null | null | -59.716057 | null | 1.120609 | 1.8407 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:19:44 |
6851823859395494154110587966731652298539279998647572960155030466232698460390864620706037341150832734067657454639337309909965104630441996257903850777870123
|
PO_6851823859395494154110587
|
{"materials-project-id": "mp-1179605", "temperature": 930, "hash": "10697138098915627843881903649647606609210529557860022746790534547878579860622982328899069195136728065135352912118809378780469320443629179075558145997738683", "id": "MD_1069713809891562784388190"}
|
MD_1069713809891562784388190
| null |
[
"Sb_iter1_1_mp-1179605_elastic_B222_dist03_11_930_2"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
450529060139555875424082292471063126888275436198756717480197606706179034481211156807603760216333705883026304564670434436448083068125333868652689313969770
|
CO_4505290601395558754240822
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb15
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 15 |
[
[
7.570643901824951,
0,
0
],
[
0,
7.570643901824951,
0
],
[
0,
0,
7.570643901824951
]
] |
[
[
0.5958660244941711,
6.551999092102051,
3.243036985397339
],
[
0.6397010087966919,
4.289398193359375,
6.785143852233887
],
[
6.617537975311279,
4.17016077041626,
4.310126781463623
],
[
2.703521966934204,
0.545756995677948,
0.5937380194664001
],
[
4.702884197235107,
1.0581190586090088,
3.320749044418335
],
[
4.054625034332275,
3.0965070724487305,
7.3180718421936035
],
[
3.4352400302886963,
3.7068979740142822,
3.9647390842437744
],
[
1.2950949668884277,
2.041559934616089,
2.7507100105285645
],
[
1.359550952911377,
1.4927419424057007,
5.745936870574951
],
[
2.2016189098358154,
4.946393966674805,
1.575057029724121
],
[
2.9304749965667725,
6.5690178871154785,
5.406485080718994
],
[
6.316740989685059,
2.3645620346069336,
1.2491559982299805
],
[
6.011552810668945,
1.0238009691238403,
6.117731094360352
],
[
5.311685085296631,
6.072285175323486,
2.2425990104675293
],
[
5.54558801651001,
5.799832820892334,
6.759291172027588
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1604308543831802014356216987602504179839844854552027272819164844831225809838558277533489844510901490122906523698755615234260760337019050678799080232746898
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.6668021082878113,
0.2539011240005493,
0.36329513788223267
],
[
0.11592748016119003,
0.237847700715065,
0.1297493726015091
],
[
-0.1863964945077896,
-0.05510874092578888,
-0.5416110157966614
],
[
0.29216304421424866,
-0.21538683772087097,
0.3796546757221222
],
[
-0.24219073355197906,
-0.0935676321387291,
0.35304370522499084
],
[
-0.765509843826294,
0.11218546330928802,
-0.5942749977111816
],
[
0.22902990877628326,
0.3978159725666046,
0.7126977443695068
],
[
-0.2942183017730713,
0.0675203874707222,
-0.09633292257785797
],
[
-0.3005256652832031,
0.3547382652759552,
0.21281619369983673
],
[
0.6112737655639648,
-0.08725100010633469,
-0.34598085284233093
],
[
-0.23090389370918274,
-0.6414681077003479,
-0.30445432662963867
],
[
0.7708514332771301,
0.17582955956459045,
0.1543177217245102
],
[
0.18606309592723846,
0.20955176651477814,
-0.14662204682826996
],
[
0.3378089964389801,
-0.5520553588867188,
-0.32409822940826416
],
[
0.1434188187122345,
-0.16457127034664154,
0.04769068956375122
]
] | null |
[
[
12.619929313659668,
-2.7347300052642822,
3.174139976501465
],
[
-2.7347300052642822,
10.285539627075195,
1.011705994606018
],
[
3.174139976501465,
1.011705994606018,
12.892964363098145
]
] | true | null | null | -57.964489 | null | 0.587289 | 0.975579 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:18:09 |
7210713871185589105396143656866205648748164085394975095314128905431674203514165532795186851040404093683283785236765618688615545671255911616305963479022028
|
PO_7210713871185589105396143
|
{"materials-project-id": "mp-7761", "temperature": 232, "hash": "6774213934135675701540773796729302629317554541035381100152130003466711489090000370856816777870328604323851771860481613575171186235492398971819959733875247", "id": "MD_6774213934135675701540773"}
|
MD_6774213934135675701540773
| null |
[
"Sb_iter1_6_mp-7761_vacancies_Vac_0_232_4"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4516025536202223666462216583080965261653846787059196897037374607413294256048945489558342521302219076239966244267347224052553915905700860356894269392274210
|
CO_4516025536202223666462216
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
5.299450874328613,
0,
0
],
[
0,
7.570643901824951,
0
],
[
0,
0,
7.570643901824951
]
] |
[
[
0.5529239773750305,
7.440032005310059,
6.689817905426025
],
[
0.517570972442627,
0.8861150145530701,
3.9930100440979004
],
[
0.7055540084838867,
4.659820079803467,
0.24740299582481384
],
[
0.6962820291519165,
3.6069819927215576,
2.9632809162139893
],
[
3.3016409873962402,
6.69595193862915,
7.32773494720459
],
[
3.074615001678467,
0.1966859996318817,
4.622580051422119
],
[
3.4015250205993652,
4.001938819885254,
0.7376620173454285
],
[
3.346018075942993,
2.942847967147827,
3.518402099609375
],
[
2.4218480587005615,
1.0222549438476562,
1.72816801071167
],
[
2.4635438919067383,
1.973019003868103,
6.599311828613281
],
[
2.3952889442443848,
5.816625118255615,
2.780503034591675
],
[
2.3396201133728027,
4.691771030426025,
5.462241172790527
],
[
5.047774791717529,
1.7086520195007324,
1.0915969610214233
],
[
5.160661220550537,
2.861259937286377,
5.826659202575684
],
[
5.035549163818359,
6.535068035125732,
2.0996100902557373
],
[
4.963460922241211,
5.526136875152588,
4.877171993255615
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5851084970953828152940935666824727944628855172209099260240091802609464306835857202475280188321547775216384772208157083859480434576369853637233148209121482
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.5161581039428711,
-0.1458490937948227,
0.27698180079460144
],
[
-0.6600003242492676,
-0.007552050054073334,
-0.3353780508041382
],
[
0.6585289239883423,
0.3842044472694397,
-0.03237311169505119
],
[
-0.1355312168598175,
0.057533830404281616,
-0.29534122347831726
],
[
-0.8508861660957336,
-0.23291124403476715,
0.2275325357913971
],
[
0.9696141481399536,
-0.25211599469184875,
-0.09047506004571915
],
[
-0.6294470429420471,
0.0194027591496706,
0.558355450630188
],
[
0.07244213670492172,
-0.21219435334205627,
0.26806437969207764
],
[
-0.4221411347389221,
-0.7261672616004944,
-0.06516130268573761
],
[
0.45714429020881653,
0.7230972051620483,
0.1968739926815033
],
[
0.20588861405849457,
0.1808038055896759,
-0.42324134707450867
],
[
-0.03312584012746811,
0.24008285999298096,
0.23618565499782562
],
[
0.3252098560333252,
0.02728091925382614,
-0.5517565608024597
],
[
-0.615912914276123,
-0.48718681931495667,
0.559853732585907
],
[
0.02394603006541729,
0.18919265270233154,
0.06996215879917145
],
[
0.11810875684022903,
0.24234813451766968,
-0.6001064777374268
]
] | null |
[
[
115.76182556152344,
1.7591960430145264,
-0.37242600321769714
],
[
1.7591960430145264,
103.16212463378906,
7.7351179122924805
],
[
-0.37242600321769714,
7.7351179122924805,
100.7728500366211
]
] | true | null | null | -44.070511 | null | 0.660916 | 1.005932 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:18:02 |
7180743586852798018162726858636921800858107931036241176425632942847005336670349727488144526454548871283221638456467770350609941995526752379437661445004143
|
PO_7180743586852798018162726
|
{"materials-project-id": "mp-7761", "temperature": 232, "hash": "6774213934135675701540773796729302629317554541035381100152130003466711489090000370856816777870328604323851771860481613575171186235492398971819959733875247", "id": "MD_6774213934135675701540773"}
|
MD_6774213934135675701540773
| null |
[
"Sb_iter2_6_mp-7761_elastic_B222_dist03_1_232_7"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4569316403984923033232734009527074277270384199213947865615452396900221091356158057391688704634568793659712752548909694433461181042596068659579558189232892
|
CO_4569316403984923033232734
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb17
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 17 |
[
[
8.246578216552734,
0,
0
],
[
0,
8.246578216552734,
0
],
[
0,
0,
8.246578216552734
]
] |
[
[
3.592331886291504,
7.9590229988098145,
0.945518970489502
],
[
7.788999080657959,
6.293924808502197,
6.437692165374756
],
[
0.12103100121021271,
1.5553719997406006,
4.037805080413818
],
[
1.1684600114822388,
1.1110719442367554,
0.7771559953689575
],
[
2.108388900756836,
8.072606086730957,
6.512534141540527
],
[
1.2369660139083862,
5.176815032958984,
1.2677069902420044
],
[
5.4667510986328125,
0.29929301142692566,
3.6920690536499023
],
[
5.276048183441162,
7.823448181152344,
6.783029079437256
],
[
2.643259048461914,
2.6632471084594727,
5.523255825042725
],
[
6.847383975982666,
6.9638590812683105,
1.1449040174484253
],
[
4.968679904937744,
3.5200510025024414,
1.7375630140304565
],
[
5.7375969886779785,
3.007513999938965,
6.251381874084473
],
[
3.644929885864258,
4.977852821350098,
7.220498085021973
],
[
3.9904630184173584,
4.939455986022949,
4.070398807525635
],
[
7.977268218994141,
3.460563898086548,
7.793115139007568
],
[
2.0928030014038086,
7.504361152648926,
3.508686065673828
],
[
6.9057722091674805,
4.485261917114258,
3.863847017288208
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2109543501253293258989298341485346140650699332747564617397649194722987317408825139335525442352348823450075824198517494777009852256944232706056192229635864
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.43054962158203125,
-0.17727655172348022,
1.086920142173767
],
[
0.20648132264614105,
-0.1779753565788269,
-0.054981429129838943
],
[
-0.12440870702266693,
0.03111151047050953,
-0.2839556932449341
],
[
-1.37612783908844,
0.42613616585731506,
0.5980255603790283
],
[
-0.4775199294090271,
-0.2981500029563904,
-0.4757710099220276
],
[
-0.026017440482974052,
0.5330199003219604,
0.3751751482486725
],
[
0.0401625782251358,
0.140876904129982,
-0.24581857025623322
],
[
0.5216260552406311,
-0.04665718972682953,
-0.8551016449928284
],
[
-0.3385230004787445,
0.06259944289922714,
0.05225775018334389
],
[
0.8077048063278198,
-0.04134047031402588,
0.30498549342155457
],
[
0.19570372998714447,
-0.1951119601726532,
-0.27910295128822327
],
[
-0.8131877183914185,
-0.6808688044548035,
-0.7198876738548279
],
[
0.04248315095901489,
0.1357608139514923,
0.5845635533332825
],
[
-0.465398371219635,
0.5159537196159363,
-0.3301571309566498
],
[
0.8331502676010132,
0.12094850838184357,
0.4368075728416443
],
[
0.07816661894321442,
-0.3354818522930145,
0.021489890292286873
],
[
0.46537959575653076,
-0.013386930339038372,
-0.2152668833732605
]
] | null |
[
[
0.7345619797706604,
-1.9765739440917969,
2.77197003364563
],
[
-1.9765739440917969,
-4.139512062072754,
0.864861011505127
],
[
2.77197003364563,
0.864861011505127,
2.313662052154541
]
] | true | null | null | -64.224998 | null | 0.710283 | 1.559793 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:16:47 |
9433602775489669700673702973298879445104302741443653785129117975303695623504606648949850850451015760131131526559310930614275841028679594351672752178456880
|
PO_9433602775489669700673702
|
{"materials-project-id": "mp-7761", "temperature": 930, "hash": "8723377259784243212242054042116065963014409356276178874651275375318864690057185819165897028798181765122619049244485213327435160176187077289461982773018347", "id": "MD_8723377259784243212242054"}
|
MD_8723377259784243212242054
| null |
[
"Sb_iter2_6_mp-7761_interstitials_BCC2_db111_930_7"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4581582698128752490482881390859939891377198347679052734508676739470844217370004514750658775804138217270033065279728294897956935855128686568708940931364707
|
CO_4581582698128752490482881
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
8.066999435424805,
0,
0
],
[
0,
6.205383777618408,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
0.40408000349998474,
4.924984931945801,
5.214867115020752
],
[
3.30021595954895,
5.8344597816467285,
4.797671794891357
],
[
0.02734600007534027,
0.6420940160751343,
2.642129898071289
],
[
6.974691867828369,
1.1768640279769897,
5.898112773895264
],
[
6.958913803100586,
3.637773036956787,
3.0708560943603516
],
[
4.205234050750732,
4.672741889953613,
1.3420679569244385
],
[
1.9817759990692139,
2.002903938293457,
6.054790019989014
],
[
4.692512035369873,
1.9297089576721191,
2.006424903869629
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9286958529720998181893554895321674367581731240667327430551804863975586365158801663839634409747513004678954606508671248435518049803698109847698636581214090
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.42233505845069885,
-0.12295366823673248,
0.2534829080104828
],
[
-0.3075670003890991,
-0.03633522987365723,
0.29695865511894226
],
[
-0.018882829695940018,
0.46924328804016113,
-0.23311112821102142
],
[
0.21098476648330688,
0.12993845343589783,
0.048865750432014465
],
[
0.08471576124429703,
-0.18801626563072205,
-0.29807010293006897
],
[
-0.03419635072350502,
0.28407979011535645,
-0.1361691802740097
],
[
-0.15218545496463776,
-0.24151290953159332,
0.36466488242149353
],
[
-0.20545685291290283,
-0.2943473160266876,
-0.2966146171092987
]
] | null |
[
[
-6.712073802947998,
1.1582419872283936,
0.3275960087776184
],
[
1.1582419872283936,
-5.843794822692871,
1.9487930536270142
],
[
0.3275960087776184,
1.9487930536270142,
-5.647284984588623
]
] | true | null | null | -29.603882 | null | 0.415213 | 0.524296 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:26:13 |
7232185249458730887255231120865954072273185119622518088213704572525367423061005522182230152567298594364989027255081105120592961152367225497609180942950571
|
PO_7232185249458730887255231
|
{"materials-project-id": "mp-133", "temperature": 930, "hash": "13295749509647549935160392138551079103602281789992576967326971612928117968538734183574278413017239881185917010458995421009268357269767318688564098891691309", "id": "MD_1329574950964754993516039"}
|
MD_1329574950964754993516039
| null |
[
"Sb_iter2_2_mp-133_elastic_B222_dist03_0_930_4"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4586677933575277573290709544254786490308058983938343839880336873656548810185933078102931314296141987648046174098009835564070489974647950918642295541792215
|
CO_4586677933575277573290709
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb48
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 48 |
[
[
3.991218090057373,
-6.912992000579834,
0
],
[
3.991218090057373,
6.912992000579834,
0
],
[
0,
0,
21.063013076782227
]
] |
[
[
2.423948049545288,
-1.1293779611587524,
0.7287459969520569
],
[
2.32395601272583,
-1.2603869438171387,
12.398292541503906
],
[
4.422061920166016,
2.5766639709472656,
0.7953349947929382
],
[
4.4511637687683105,
2.5493459701538086,
12.42459774017334
],
[
4.477727890014648,
-4.914559841156006,
0.6960110068321228
],
[
4.473240852355957,
-4.948130130767822,
12.456095695495605
],
[
6.469050884246826,
-1.15379798412323,
0.7888060212135315
],
[
6.544589996337891,
-1.2449959516525269,
12.377821922302246
],
[
0.08212299644947052,
0.09478099644184113,
3.178018093109131
],
[
0.031199000775814056,
0.011076999828219414,
14.682180404663086
],
[
2.2738609313964844,
3.7986419200897217,
3.1984000205993652
],
[
2.2749340534210205,
3.8916499614715576,
14.677358627319336
],
[
2.2845969200134277,
-3.706666946411133,
3.148751974105835
],
[
2.300689935684204,
-3.7214999198913574,
14.659192085266113
],
[
4.491199016571045,
0.07005900144577026,
3.1860899925231934
],
[
4.4285688400268555,
0.13324399292469025,
14.769542694091797
],
[
2.2388129234313965,
1.2919089794158936,
4.6190690994262695
],
[
2.2265660762786865,
1.2391719818115234,
16.29505157470703
],
[
4.41066312789917,
5.025625228881836,
4.7044291496276855
],
[
4.4777069091796875,
4.98898983001709,
16.234437942504883
],
[
4.401254177093506,
-2.433954954147339,
4.713312149047852
],
[
4.383289813995361,
-2.4866878986358643,
16.26319122314453
],
[
6.57705020904541,
1.3110179901123047,
4.719297885894775
],
[
6.599137783050537,
1.2943910360336304,
16.26515769958496
],
[
2.21061110496521,
-1.2069439888000488,
6.991721153259277
],
[
2.2489840984344482,
-1.1910150051116943,
18.53260040283203
],
[
4.391427993774414,
2.5404510498046875,
7.032733917236328
],
[
4.406795024871826,
2.535006046295166,
18.550283432006836
],
[
4.453382968902588,
-4.961933135986328,
7.014316082000732
],
[
4.4365129470825195,
-4.983719825744629,
18.53278350830078
],
[
6.587295055389404,
-1.2027870416641235,
6.968889236450195
],
[
6.639010906219482,
-1.2480820417404175,
18.46574592590332
],
[
0.06322400271892548,
0.05892600119113922,
8.61645793914795
],
[
0.06279899924993515,
0.01089600007981062,
20.05518341064453
],
[
6.20462703704834,
-3.0723628997802734,
8.569806098937988
],
[
2.2089080810546875,
3.75871205329895,
20.100460052490234
],
[
2.3136560916900635,
-3.782344102859497,
8.543557167053223
],
[
2.301121950149536,
-3.7455899715423584,
20.130550384521484
],
[
4.437735080718994,
0.0669339969754219,
8.495031356811523
],
[
4.412193775177002,
0.04041900113224983,
20.064281463623047
],
[
2.250638008117676,
1.307487964630127,
10.797423362731934
],
[
2.426635980606079,
1.2545429468154907,
1.4351890087127686
],
[
4.414060115814209,
5.095330238342285,
10.859840393066406
],
[
4.47051477432251,
5.007856845855713,
1.4977790117263794
],
[
4.4348530769348145,
-2.514604091644287,
10.904863357543945
],
[
4.442643165588379,
-2.476917028427124,
1.4305000305175781
],
[
6.628389835357666,
1.29032301902771,
10.87070083618164
],
[
6.455915927886963,
1.2886559963226318,
1.3833149671554565
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2266032331456177021074245384696786459503741376551691114424142163471007868533912166647596384112298254316409820397361575209838121571686277360712055301004253
| 1 |
VASP
|
DFT-PBE
| null |
[
[
6.610553741455078,
1.800950527191162,
-5.423194408416748
],
[
3.227215528488159,
1.5552870035171509,
2.506824493408203
],
[
-2.683675765991211,
0.4916522800922394,
-1.223968267440796
],
[
-0.6280158162117004,
-0.7330883145332336,
-0.3548789322376251
],
[
0.17913800477981567,
5.709691524505615,
-6.355107307434082
],
[
0.2831660509109497,
2.830958843231201,
4.782845973968506
],
[
-7.5479817390441895,
2.3762242794036865,
-2.7314186096191406
],
[
-4.10502815246582,
1.42503821849823,
2.26826548576355
],
[
3.358215570449829,
0.9580798149108887,
0.05653294920921326
],
[
2.894845724105835,
0.5644816756248474,
-4.4090046882629395
],
[
4.242495536804199,
-2.166534900665283,
0.9734805226325989
],
[
2.3971519470214844,
-2.3821609020233154,
-1.6621397733688354
],
[
-0.6941250562667847,
5.2526445388793945,
0.8218167424201965
],
[
-0.18005992472171783,
3.5618884563446045,
-2.4684321880340576
],
[
-0.7740523815155029,
-0.5532124638557434,
1.7103750705718994
],
[
-0.7734873294830322,
-0.4460436999797821,
-0.3625085949897766
],
[
1.0793178081512451,
-0.3452795445919037,
1.3753782510757446
],
[
0.9784725904464722,
0.18819762766361237,
-0.4213390350341797
],
[
1.0050513744354248,
-3.1149444580078125,
3.0293712615966797
],
[
0.8039647936820984,
-3.6152756214141846,
1.903291940689087
],
[
-2.8615691661834717,
1.5273905992507935,
3.9995505809783936
],
[
-2.4356462955474854,
1.7399239540100098,
2.362626791000366
],
[
-2.899895429611206,
-0.6156464219093323,
7.12213659286499
],
[
-3.0279831886291504,
-0.7508100867271423,
5.376832008361816
],
[
1.1102635860443115,
0.10030020028352737,
0.3481280505657196
],
[
0.9702480435371399,
0.0855693370103836,
-0.8982123732566833
],
[
-2.903580904006958,
-1.4079945087432861,
-2.452298879623413
],
[
-2.353024482727051,
-1.1526100635528564,
-3.3988211154937744
],
[
0.9444560408592224,
3.726412773132324,
-2.3742637634277344
],
[
0.9053054451942444,
3.861408233642578,
-3.341362237930298
],
[
-2.4367504119873047,
1.4216161966323853,
-4.97084903717041
],
[
-3.122164487838745,
-0.06233872100710869,
-5.927245616912842
],
[
2.4299652576446533,
-1.242952585220337,
3.747917413711548
],
[
3.2426276206970215,
-1.5943180322647095,
0.35561051964759827
],
[
-0.11403787136077881,
-3.839571714401245,
2.4508960247039795
],
[
-0.3476160168647766,
-3.6184685230255127,
-1.1314629316329956
],
[
2.409970998764038,
2.327744245529175,
1.9619483947753906
],
[
3.66831111907959,
2.4470155239105225,
-2.0102202892303467
],
[
-0.8071250915527344,
-0.19254697859287262,
0.26237109303474426
],
[
-0.02320769988000393,
0.25061729550361633,
-1.955439805984497
],
[
3.7325849533081055,
-1.325398564338684,
-2.3046023845672607
],
[
7.092785358428955,
-2.629180908203125,
5.775593280792236
],
[
0.8578447699546814,
-3.4565694332122803,
-4.814577579498291
],
[
0.7732081413269043,
-5.687803745269775,
6.3450703620910645
],
[
-0.5704136490821838,
0.6583475470542908,
-0.32466408610343933
],
[
-2.6789653301239014,
0.045171260833740234,
0.9233731031417847
],
[
-4.013317584991455,
-0.8012392520904541,
-1.4621083736419678
],
[
-7.215423583984375,
-3.172567367553711,
2.3178904056549072
]
] | null |
[
[
289.2547607421875,
0.18659399449825287,
-3.1179440021514893
],
[
0.18659399449825287,
244.8160400390625,
-12.064168930053711
],
[
-3.1179440021514893,
-12.064168930053711,
235.6492462158203
]
] | true | null | null | -137.924377 | null | 4.480583 | 9.51723 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:36:30 |
12893680906089572452120623024098869024442490245203932728759496930928353508272659308418601236314075028703076567882931315412402763260607717833912467253560001
|
PO_1289368090608957245212062
|
{"materials-project-id": "mp-104", "hash": "11752043083103451495909840591415926271491867612943291451032315583459774104304576606643951090635384335932466416246553743575172220382421067388474766997317180", "id": "MD_1175204308310345149590984"}
|
MD_1175204308310345149590984
| null |
[
"Sb_iter0_T930_0_mp-104_elastic_B222_dist03_11_12"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4593914459367327015842045506949370674345162814855352805253158249772589446419334806085185167079765411243078064813613790272419428161473175272462165760165161
|
CO_4593914459367327015842045
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
7.570643901824951,
0,
0
],
[
0,
7.570643901824951,
0
],
[
2.271193027496338,
0,
7.570643901824951
]
] |
[
[
3.2183539867401123,
0.052375998347997665,
7.348307132720947
],
[
7.193880081176758,
7.473413944244385,
3.4541170597076416
],
[
2.9299559593200684,
4.072449207305908,
7.531645774841309
],
[
7.030907154083252,
3.556828022003174,
3.901890993118286
],
[
7.0592041015625,
7.407192230224609,
7.392582893371582
],
[
3.3804221153259277,
0.21264499425888062,
4.021618843078613
],
[
6.615804195404053,
3.937946081161499,
7.532066822052002
],
[
3.402554988861084,
3.8390140533447266,
3.79551100730896
],
[
1.5805410146713257,
1.9599770307540894,
2.282917022705078
],
[
8.53831958770752,
1.764443039894104,
5.9949421882629395
],
[
2.5499000549316406,
5.771914958953857,
1.805366039276123
],
[
9.066000938415527,
5.725247859954834,
5.53883695602417
],
[
5.362227916717529,
1.70632803440094,
2.0444390773773193
],
[
5.003688812255859,
2.0229430198669434,
5.946142196655273
],
[
6.395659923553467,
5.256381988525391,
1.7189509868621826
],
[
5.463802814483643,
5.8060431480407715,
5.397107124328613
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6733622322637689843918173012944002966558051405251084029959704539342892283883072979013757607940834879417224924681989176839307748492244579373323916877194151
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.13908621668815613,
0.29628676176071167,
0.239059716463089
],
[
0.33954551815986633,
0.02917812019586563,
0.2931351661682129
],
[
0.5986303091049194,
-0.610856831073761,
-0.0864841416478157
],
[
0.267455130815506,
-0.22036577761173248,
0.1955116242170334
],
[
-0.52882981300354,
-0.3669872283935547,
0.36587390303611755
],
[
0.22698178887367249,
0.034204911440610886,
-0.38669490814208984
],
[
-0.051996100693941116,
-0.11728957295417786,
0.34829238057136536
],
[
-0.0660574734210968,
0.05858046934008598,
0.44024530053138733
],
[
-0.11838796734809875,
0.10391432791948318,
-0.3064579367637634
],
[
0.5780840516090393,
0.5853685736656189,
-0.05533060058951378
],
[
0.09096744656562805,
-0.04916910082101822,
-0.5508282780647278
],
[
0.08823735266923904,
-0.38426223397254944,
-0.6044397354125977
],
[
-0.46014174818992615,
0.2595197558403015,
0.2484806329011917
],
[
-0.2775522470474243,
-0.3277806043624878,
0.1313135027885437
],
[
-0.4749174118041992,
0.666765570640564,
-0.09893409162759781
],
[
-0.35126885771751404,
0.04277646914124489,
-0.17266754806041718
]
] | null |
[
[
12.778427124023438,
1.9558550119400024,
-0.6468560099601746
],
[
1.9558550119400024,
11.785093307495117,
-1.622501015663147
],
[
-0.6468560099601746,
-1.622501015663147,
13.075505256652832
]
] | true | null | null | -61.942482 | null | 0.551571 | 0.859642 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:13:42 |
5372418637376859273118342812313364542574876687842900606685449954761015365628847923679008317241238943488790279270670134700775329406176259500176643332873558
|
PO_5372418637376859273118342
|
{"materials-project-id": "mp-7761", "temperature": 232, "hash": "6774213934135675701540773796729302629317554541035381100152130003466711489090000370856816777870328604323851771860481613575171186235492398971819959733875247", "id": "MD_6774213934135675701540773"}
|
MD_6774213934135675701540773
| null |
[
"Sb_iter2_6_mp-7761_elastic_B222_dist03_10_232_0"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4596743598558040253393312703017830820572440358177064833734343880130173493443056752986013659870887408750998992814027242564239499850686046208234440004696958
|
CO_4596743598558040253393312
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
8.066999435424805,
0,
0
],
[
0,
6.205383777618408,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
0.0007750000222586095,
0.0031530000269412994,
6.201045989990234
],
[
0.008063999935984612,
6.198998928070068,
3.10246205329895
],
[
8.059728622436523,
3.1099560260772705,
0.004153999965637922
],
[
8.066272735595703,
3.105808973312378,
3.1057279109954834
],
[
3.104311943054199,
6.1995038986206055,
6.202976226806641
],
[
3.107866048812866,
0.004559999797493219,
3.099040985107422
],
[
3.104404926300049,
3.10390305519104,
0.0003819999983534217
],
[
3.0933420658111572,
3.0956521034240723,
3.105746030807495
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4232645756438335990656722804361374087657581172783806142496428774304192707133391532147659041938141469312390346755944052868246189753348132736470958369773376
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.7221958637237549,
0.02603073976933956,
-0.0020480600651353598
],
[
0.7267629504203796,
-0.006515940185636282,
0.004284650087356567
],
[
0.7325389981269836,
-0.036996401846408844,
0.005897560156881809
],
[
0.7110932469367981,
0.010519900359213352,
-0.01053099986165762
],
[
-0.7269716262817383,
-0.01175788976252079,
0.009209220297634602
],
[
-0.7151752710342407,
0.0073837400414049625,
-0.006319850217550993
],
[
-0.7290640473365784,
0.02001705951988697,
-0.005609860178083181
],
[
-0.7213329672813416,
-0.008680639788508415,
0.0051180701702833176
]
] | null |
[
[
-11.54456615447998,
0.02157299965620041,
0.007199999876320362
],
[
0.02157299965620041,
0.3969169855117798,
-0.00406099995598197
],
[
0.007199999876320362,
-0.00406099995598197,
0.39037299156188965
]
] | true | null | null | -31.458166 | null | 0.723418 | 0.733496 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:20:21 |
9346733323522661392753792497518950683317096409283469703111528163805529352858490773201745516978462201437112805765271280187988771991902548512712856035436953
|
PO_9346733323522661392753792
|
{"materials-project-id": "mp-133", "hash": "1531921544206064124007380567577226770532996707798244072992707761808477953927453709011479087869652669633370820609163606794407949159849602282969049486806577", "id": "MD_1531921544206064124007380"}
|
MD_1531921544206064124007380
| null |
[
"Sb_iter0_T232_2_mp-133_elastic_B222_dist03_0_17"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
4602139550832293651799382639689903949924449671291820248678703050674235470467861617699272522263349200354907097114523334279653007255953449406086524385790607
|
CO_4602139550832293651799382
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb17
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 17 |
[
[
7.780002117156982,
0,
0
],
[
0,
7.780002117156982,
0
],
[
0,
0,
7.780002117156982
]
] |
[
[
2.480163097381592,
1.9313360452651978,
1.5781689882278442
],
[
4.39475679397583,
7.739628791809082,
3.1879630088806152
],
[
6.752333164215088,
2.0670790672302246,
1.6520429849624634
],
[
0.573373019695282,
3.6948659420013428,
7.3833441734313965
],
[
2.662647008895874,
5.804780006408691,
1.70409095287323
],
[
4.578674793243408,
4.093855857849121,
0.467397004365921
],
[
6.639258861541748,
5.906322002410889,
1.9374500513076782
],
[
0.12113600224256516,
0.25457701086997986,
3.61018705368042
],
[
2.738477945327759,
3.352530002593994,
5.490027904510498
],
[
2.461221933364868,
0.30399399995803833,
5.600561141967773
],
[
6.591929912567139,
1.9283560514450073,
5.692781925201416
],
[
1.000836968421936,
3.9691240787506104,
3.273776054382324
],
[
7.708305835723877,
5.676240921020508,
5.514545917510986
],
[
5.010069847106934,
3.4070498943328857,
3.5553619861602783
],
[
4.7276611328125,
5.761199951171875,
5.6893839836120605
],
[
0.6348689794540405,
7.5820088386535645,
0.1056789979338646
],
[
4.792928218841553,
0.39568600058555603,
7.425876140594482
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2767449410915733355808566709433901269028475711669582361181433597855493378802112322766632673729252286584038287336222758772576874606674086257269930959833623
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.39323434233665466,
-0.2766287326812744,
-0.10300593078136444
],
[
-0.04122915118932724,
0.05269701033830643,
0.1208280622959137
],
[
-0.17065995931625366,
-0.14769788086414337,
-0.33359357714653015
],
[
-0.08596070110797882,
-0.3820303678512573,
0.8015435934066772
],
[
-0.27134567499160767,
0.5292803645133972,
-0.05554208904504776
],
[
0.07208634167909622,
-0.35439786314964294,
-0.5775126218795776
],
[
-0.4611414074897766,
-0.2820379436016083,
-0.19622717797756195
],
[
0.49586859345436096,
0.12186042219400406,
0.26022040843963623
],
[
0.28446051478385925,
-0.7687110304832458,
0.27174147963523865
],
[
0.23524324595928192,
0.5209133625030518,
-0.45620205998420715
],
[
-0.061071038246154785,
0.011031679809093475,
-0.09509541839361191
],
[
-0.32585373520851135,
-0.12865105271339417,
-0.1515323668718338
],
[
-0.4890851080417633,
0.7606501579284668,
-0.0369194895029068
],
[
-0.02650992013514042,
0.21134628355503082,
0.31563428044319153
],
[
0.413250595331192,
0.10293000191450119,
-0.2421053797006607
],
[
-0.10586722195148468,
-0.11695194989442825,
-0.05445113033056259
],
[
0.1443915218114853,
0.14636355638504028,
0.532211184501648
]
] | null |
[
[
15.561572074890137,
-1.8302290439605713,
-1.431434988975525
],
[
-1.8302290439605713,
15.209327697753906,
-0.3980120122432709
],
[
-1.431434988975525,
-0.3980120122432709,
14.052905082702637
]
] | true | null | null | -66.229118 | null | 0.526757 | 0.905072 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T15:06:45 |
7994546189227119940837861811234894423883166185784547618468269537507636646314794386697788252648394409823964258185155775325597341621107117874376740762993170
|
PO_7994546189227119940837861
|
{"materials-project-id": "mp-7761", "temperature": 232, "hash": "6774213934135675701540773796729302629317554541035381100152130003466711489090000370856816777870328604323851771860481613575171186235492398971819959733875247", "id": "MD_6774213934135675701540773"}
|
MD_6774213934135675701540773
| null |
[
"Sb_iter2_6_mp-7761_interstitials_BCC2_db100_232_9"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4611516631748251529522295709470158752599437417524048661201697667867463820607335371232304551499472991995284315939578771435675824538856580617483132362342942
|
CO_4611516631748251529522295
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb7
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 7 |
[
[
6.205383777618408,
0,
0
],
[
0,
6.205383777618408,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
0.19021399319171906,
6.189634799957275,
3.4314279556274414
],
[
5.165715217590332,
3.936440944671631,
6.0608978271484375
],
[
0.9356480240821838,
3.3149468898773193,
2.6358420848846436
],
[
2.5814149379730225,
5.9801530838012695,
1.0202399492263794
],
[
3.2947239875793457,
0.5127480030059814,
4.383080005645752
],
[
1.9370789527893066,
3.3021209239959717,
5.769114017486572
],
[
4.8693342208862305,
1.9557689428329468,
1.8700230121612549
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3784929782182379405254456195245629459723392194917460390870884346781399424588217548643453388382352636580424190869952490508678897084154325764318920381317479
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.3973788022994995,
-0.4723864197731018,
0.14863254129886627
],
[
-0.32899582386016846,
0.5109554529190063,
-0.5034864544868469
],
[
0.9611653685569763,
0.9510822296142578,
0.4777916371822357
],
[
0.2992286682128906,
-0.20352768898010254,
-0.16878454387187958
],
[
-0.2495068907737732,
0.007901770062744617,
-0.11805689334869385
],
[
0.17456643283367157,
-0.026827219873666763,
0.044376909732818604
],
[
-1.2538646459579468,
-0.7673397064208984,
0.11969933658838272
]
] | null |
[
[
-1.3630770444869995,
1.995074987411499,
1.4843549728393555
],
[
1.995074987411499,
-0.7775030136108398,
-1.44070303440094
],
[
1.4843549728393555,
-1.44070303440094,
-2.372982978820801
]
] | true | null | null | -26.240999 | null | 0.741527 | 1.474895 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:51:49 |
3313521552467649404676618514917709985098206709495947873135973777683125378096061061121891772548869738356055187833547424778907619779196639567930705089607868
|
PO_3313521552467649404676618
|
{"materials-project-id": "mp-133", "temperature": 930, "hash": "13295749509647549935160392138551079103602281789992576967326971612928117968538734183574278413017239881185917010458995421009268357269767318688564098891691309", "id": "MD_1329574950964754993516039"}
|
MD_1329574950964754993516039
| null |
[
"Sb_iter1_2_mp-133_vacancies_Vac_0_930_5"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4621586969358843606463233760589555351584745662680010830835299016019941674428260138679247921896174212265972468464510368907295081270389081497100590891331959
|
CO_4621586969358843606463233
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb16
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 16 |
[
[
7.570643901824951,
0,
0
],
[
0,
7.903984069824219,
0
],
[
0,
-2.1754090785980225,
7.251361846923828
]
] |
[
[
0.08658800274133682,
0.19032299518585205,
5.931650161743164
],
[
7.412054061889648,
1.3546489477157593,
2.2041380405426025
],
[
0.07107099890708923,
5.243405818939209,
1.0601270198822021
],
[
0.18143099546432495,
4.347356796264648,
4.839015007019043
],
[
3.965208053588867,
2.296535015106201,
0.2708680033683777
],
[
3.639655113220215,
1.0775320529937744,
3.9056990146636963
],
[
3.7591350078582764,
6.024355888366699,
1.5110609531402588
],
[
3.74295711517334,
5.193143844604492,
5.076931953430176
],
[
2.165839910507202,
3.308105945587158,
2.5220530033111572
],
[
2.122921943664551,
2.5189859867095947,
6.1082282066345215
],
[
1.4220919609069824,
-0.9561740159988403,
3.3307390213012695
],
[
1.8421269655227661,
0.21153199672698975,
0.14895500242710114
],
[
5.594191074371338,
3.6534030437469482,
2.5587658882141113
],
[
5.582290172576904,
2.474885940551758,
6.044930934906006
],
[
5.821128845214844,
-1.0022430419921875,
3.6819300651550293
],
[
5.585817813873291,
7.7899169921875,
0.11418599635362625
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
9941015215263565667368365340363556522824705428005709431315892571314018903935283612089470492160087136314648002694042995680610907795786095023742340263989449
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.139725923538208,
0.1419745534658432,
0.032545361667871475
],
[
0.3250720798969269,
0.11736320704221725,
-0.06864363700151443
],
[
-0.131692036986351,
-0.11575164645910263,
-0.11624416708946228
],
[
-0.16584457457065582,
-0.040802448987960815,
-0.09462668001651764
],
[
-0.12504379451274872,
0.33032655715942383,
-0.03246622905135155
],
[
0.17221777141094208,
0.06492041796445847,
0.07711154222488403
],
[
-0.1088905781507492,
-0.08901111781597137,
0.08126556128263474
],
[
-0.16420665383338928,
-0.09088396281003952,
-0.17711080610752106
],
[
-0.49747997522354126,
0.005331910215318203,
0.10821875184774399
],
[
-0.02073930948972702,
-0.3696732819080353,
0.11969523131847382
],
[
0.5099459886550903,
0.015349050052464008,
0.6450355052947998
],
[
-0.22693823277950287,
-0.001246000058017671,
-0.5235017538070679
],
[
-0.04805457964539528,
-0.0073430100455880165,
0.17827560007572174
],
[
0.21902996301651,
-0.09536238759756088,
-0.16947725415229797
],
[
-0.31647858023643494,
0.011973099783062935,
0.09301541745662689
],
[
0.7187912464141846,
0.12290844321250916,
-0.1531761735677719
]
] | null |
[
[
9.514710426330566,
-1.3099859952926636,
-1.0486979484558105
],
[
-1.3099859952926636,
10.518622398376465,
-0.12885500490665436
],
[
-1.0486969947814941,
-0.12885500490665436,
12.782051086425781
]
] | true | null | null | -62.3521 | null | 0.361168 | 0.822406 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:56:18 |
8322380070654840305783733798383218142067111427075170623832981700062331196962967299238452013871086411893469105495097883656388038217412290525696605735809262
|
PO_8322380070654840305783733
|
{"materials-project-id": "mp-7761", "temperature": 232, "hash": "6774213934135675701540773796729302629317554541035381100152130003466711489090000370856816777870328604323851771860481613575171186235492398971819959733875247", "id": "MD_6774213934135675701540773"}
|
MD_6774213934135675701540773
| null |
[
"Sb_iter1_6_mp-7761_elastic_B222_dist03_9_232_0"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:31 |
4660978353140093983178414823669710655823670362762046098545803481382192304284167833483359393923400712082068452091556163606441815431943499741154627398369220
|
CO_4660978353140093983178414
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb48
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 48 |
[
[
10.805835723876953,
0,
0
],
[
3.560408115386963,
8.01684856414795,
0
],
[
0,
0,
23.146167755126953
]
] |
[
[
2.4364590644836426,
1.4024029970169067,
23.1326961517334
],
[
2.8528521060943604,
1.8278089761734009,
13.166627883911133
],
[
9.038966178894043,
4.56321382522583,
0.23502199351787567
],
[
9.281949043273926,
4.209518909454346,
12.433126449584961
],
[
7.250699996948242,
0.3311839997768402,
0.07204700261354446
],
[
5.5135040283203125,
2.2698750495910645,
13.569904327392578
],
[
3.7181739807128906,
6.608994007110596,
22.33707046508789
],
[
3.853271007537842,
5.068604946136475,
10.672188758850098
],
[
4.383594989776611,
6.550311088562012,
3.111586093902588
],
[
9.771822929382324,
0.35160401463508606,
13.960494995117188
],
[
7.489308834075928,
3.5515921115875244,
2.474463939666748
],
[
7.0303850173950195,
4.604228973388672,
16.330917358398438
],
[
4.76977014541626,
0.5344539880752563,
2.275413990020752
],
[
8.042670249938965,
7.870011806488037,
13.963920593261719
],
[
12.592562675476074,
6.569582939147949,
3.329807996749878
],
[
2.810992956161499,
5.657234191894531,
14.887430191040039
],
[
9.897311210632324,
2.7347640991210938,
3.7914578914642334
],
[
9.643256187438965,
3.9815919399261475,
16.48088264465332
],
[
8.738601684570312,
5.07036018371582,
4.566068172454834
],
[
8.56164836883545,
6.017406940460205,
17.903722763061523
],
[
3.3253259658813477,
2.2679340839385986,
3.9738268852233887
],
[
4.1110029220581055,
2.0532751083374023,
17.41274642944336
],
[
3.3480019569396973,
7.167993068695068,
5.489322185516357
],
[
11.947861671447754,
7.586495876312256,
16.129985809326172
],
[
3.5853679180145264,
0.638454020023346,
6.579714775085449
],
[
2.3223040103912354,
1.7177540063858032,
19.321102142333984
],
[
9.183205604553223,
3.1750569343566895,
6.364918231964111
],
[
9.822172164916992,
4.081089019775391,
19.503679275512695
],
[
5.660891056060791,
1.1841850280761719,
4.972097873687744
],
[
3.5562500953674316,
3.977375030517578,
19.011428833007812
],
[
4.560537815093994,
5.00965690612793,
6.49990701675415
],
[
3.9320099353790283,
7.689320087432861,
16.295944213867188
],
[
5.169905185699463,
7.243118762969971,
10.02344799041748
],
[
9.623981475830078,
0.022897999733686447,
20.25877571105957
],
[
7.9194440841674805,
3.052238941192627,
10.314326286315918
],
[
7.277622222900391,
3.8160440921783447,
21.24656105041504
],
[
6.039667129516602,
0.2988939881324768,
7.47537899017334
],
[
5.5110931396484375,
0.26165199279785156,
21.101945877075195
],
[
12.855768203735352,
5.443264007568359,
7.1783671379089355
],
[
1.9455900192260742,
4.1837849617004395,
0.14308500289916992
],
[
10.74523639678955,
3.0290780067443848,
10.466049194335938
],
[
9.88266658782959,
1.393407940864563,
22.75349235534668
],
[
9.463486671447754,
5.306609153747559,
9.926141738891602
],
[
7.064647197723389,
6.4471821784973145,
22.490297317504883
],
[
4.737135887145996,
0.9347969889640808,
11.344770431518555
],
[
4.55452299118042,
3.278481960296631,
22.91521644592285
],
[
13.39916706085205,
7.064022064208984,
9.579388618469238
],
[
11.20090389251709,
6.288689136505127,
21.18744659423828
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2281325428338903100646774827897248300159069922772966883866398895572694114964642396451945186257399925588006418861716395002880384751643282098287242940088534
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.1815408170223236,
-0.8071194887161255,
-0.16870993375778198
],
[
-2.463301420211792,
1.2016572952270508,
-0.10414932668209076
],
[
0.44169673323631287,
-0.10474271327257156,
0.4048176407814026
],
[
-0.32025954127311707,
0.43093574047088623,
2.2439310550689697
],
[
-0.0495573915541172,
-0.032512471079826355,
1.773646593093872
],
[
2.1255435943603516,
2.5694010257720947,
0.9516486525535583
],
[
0.3329988121986389,
0.13770607113838196,
0.25176796317100525
],
[
0.702835202217102,
-2.3836417198181152,
1.5247164964675903
],
[
1.8468600511550903,
-0.6931300759315491,
-1.9972496032714844
],
[
0.64089435338974,
0.4245113730430603,
-1.522597312927246
],
[
-0.817552924156189,
-0.46931833028793335,
-0.05730020999908447
],
[
-2.3781118392944336,
-1.238108515739441,
-1.1317698955535889
],
[
-0.324134886264801,
-0.2507055103778839,
-0.8973307609558105
],
[
0.19128131866455078,
-2.971761703491211,
0.7986768484115601
],
[
-2.110553503036499,
-0.33636727929115295,
-1.5182342529296875
],
[
-0.44405627250671387,
-0.9907010793685913,
-0.8199933767318726
],
[
1.44673752784729,
-1.5463151931762695,
-1.3681302070617676
],
[
1.5295991897583008,
-1.2827396392822266,
-0.7262909412384033
],
[
-0.4727007746696472,
2.9153003692626953,
-0.42097219824790955
],
[
0.7238679528236389,
2.9675590991973877,
1.5669310092926025
],
[
-0.9760624170303345,
0.823101818561554,
-0.11387109756469727
],
[
1.6690882444381714,
-1.561331033706665,
-2.663654088973999
],
[
0.06165903061628342,
3.6006088256835938,
1.6772220134735107
],
[
-1.377557635307312,
-0.3040517568588257,
1.3321956396102905
],
[
-3.1792166233062744,
-0.472467839717865,
1.2336974143981934
],
[
-2.250762939453125,
-2.2560601234436035,
1.7289992570877075
],
[
-0.42201924324035645,
-1.1070188283920288,
1.8834363222122192
],
[
-0.1805366575717926,
-0.6582951545715332,
0.23308934271335602
],
[
3.1036856174468994,
0.9954893589019775,
-2.1330859661102295
],
[
0.5454439520835876,
3.847339391708374,
1.4414044618606567
],
[
2.4263603687286377,
-1.8480225801467896,
0.13476857542991638
],
[
1.1519718170166016,
0.9002280235290527,
0.9687192440032959
],
[
2.851166009902954,
0.7007657289505005,
-0.1581454575061798
],
[
0.736130952835083,
0.44388723373413086,
-0.9316028952598572
],
[
-0.8875987529754639,
-0.8780175447463989,
-0.47801437973976135
],
[
0.13055256009101868,
-0.22846490144729614,
-0.5829635262489319
],
[
1.3280189037322998,
-0.6626217365264893,
1.6487523317337036
],
[
-1.0115923881530762,
0.007490819785743952,
-0.9214866757392883
],
[
-2.187347650527954,
-0.9016790390014648,
0.9930539131164551
],
[
-0.6565483808517456,
0.9790040254592896,
0.5863419771194458
],
[
1.671675682067871,
-1.9997061491012573,
-0.5000255107879639
],
[
0.38155341148376465,
-0.00691796001046896,
0.013186929747462273
],
[
-0.3223126232624054,
2.472795009613037,
-1.3192166090011597
],
[
0.09720032662153244,
0.53455650806427,
-0.2605491578578949
],
[
0.09930189698934555,
-0.8389835953712463,
-1.5621302127838135
],
[
0.8841983675956726,
-0.023885829374194145,
0.03689265996217728
],
[
-3.6802759170532227,
1.6446785926818848,
-1.127820611000061
],
[
-0.4266778230667114,
-0.741796612739563,
0.057189349085092545
]
] | null |
[
[
55.77216720581055,
-3.1802449226379395,
-2.2216379642486572
],
[
-3.1802449226379395,
49.620506286621094,
0.7737950086593628
],
[
-2.2216379642486572,
0.773796021938324,
45.21455764770508
]
] | true | null | null | -174.123856 | null | 2.165931 | 4.185854 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:14:34 |
7072709825498022379465135356045358570309965572345097410296306201325623048815381151186370131620907942941016307813564366380636279032287225531893485684446397
|
PO_7072709825498022379465135
|
{"materials-project-id": "mp-104", "temperature": 232, "hash": "11899009887004384615741013990858200234322928425495722185823416029560121692464397365944470224259286956539462911640797419816204081141979603754056510410443024", "id": "MD_1189900988700438461574101"}
|
MD_1189900988700438461574101
| null |
[
"Sb_iter1_0_mp-104_elastic_B222_dist03_2_232_0"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4666913806385390100889617929796401484031209542658600219926834470602037246385951109850683924828989888822640389405628194417886439421048300428419043949055186
|
CO_4666913806385390100889617
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb8
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 8 |
[
[
5.646899223327637,
0,
0
],
[
0,
6.205383777618408,
0
],
[
0,
0,
6.205383777618408
]
] |
[
[
0.006484000012278557,
0.009380999952554703,
6.192522048950195
],
[
0.028001999482512474,
6.186427116394043,
3.1020090579986572
],
[
5.629670143127441,
3.124237060546875,
0.01232600025832653
],
[
0.0018449999624863267,
3.111954927444458,
3.1117000579833984
],
[
3.1033198833465576,
6.18795108795166,
6.198244094848633
],
[
3.113940954208374,
0.013526000082492828,
3.0918569564819336
],
[
3.103430986404419,
3.1062469482421875,
0.001129999989643693
],
[
3.0709729194641113,
3.0818119049072266,
3.111747980117798
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
5274114611466613086028773324222501964833520815422014444308536538241518231097619960567108680345812102111156712673731633599422366370184210775683628035926012
| 1 |
VASP
|
DFT-PBE
| null |
[
[
3.2125468254089355,
0.08901263773441315,
0.013704669661819935
],
[
2.975513219833374,
-0.03811179846525192,
0.0027781499084085226
],
[
3.588168144226074,
-0.05009562149643898,
0.01191256009042263
],
[
2.7875442504882812,
0.04388238117098808,
-0.010904929600656033
],
[
-3.2062060832977295,
0.018462900072336197,
0.021911639720201492
],
[
-3.0183048248291016,
0.000699630007147789,
-0.015679920092225075
],
[
-3.5872461795806885,
-0.07027153670787811,
-0.014234310016036034
],
[
-2.752000331878662,
0.006458289921283722,
-0.0095131304115057
]
] | null |
[
[
46.24332046508789,
0.10953599959611893,
0.04421199858188629
],
[
0.10953599959611893,
3.150583028793335,
-0.001769999973475933
],
[
0.04421199858188629,
-0.001769999973475933,
3.105091094970703
]
] | true | null | null | -30.136478 | null | 3.141335 | 3.588538 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:32:22 |
12649784392595979379544434060153063327830331187286156525024968048842235488477719373616433340000951643407782626933850002432007843008503649484980767348950241
|
PO_1264978439259597937954443
|
{"materials-project-id": "mp-133", "hash": "1531921544206064124007380567577226770532996707798244072992707761808477953927453709011479087869652669633370820609163606794407949159849602282969049486806577", "id": "MD_1531921544206064124007380"}
|
MD_1531921544206064124007380
| null |
[
"Sb_iter0_T930_2_mp-133_elastic_B222_dist03_1_11"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4684394181629645210520674648007274892500712407698209191894125768133882363501343081382851729568062296869136207474508392112889625850325191748704782061006714
|
CO_4684394181629645210520674
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Sb32
|
Sb
|
A
|
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
"Sb"
] |
[
1
] | 1 | 32 |
[
[
8.719467163085938,
2.615839958190918,
0
],
[
0,
8.719467163085938,
0
],
[
0,
0,
8.719467163085938
]
] |
[
[
0.171766996383667,
0.05493500083684921,
0.024973999708890915
],
[
0.17680799961090088,
8.74520492553711,
4.790616989135742
],
[
0.1793379932641983,
4.819852828979492,
0.014491000212728977
],
[
0.1791989952325821,
4.818800926208496,
4.794496059417725
],
[
4.791656970977783,
8.746132850646973,
0.028124000877141953
],
[
4.795090198516846,
8.731551170349121,
4.786989212036133
],
[
4.792088985443115,
4.7925801277160645,
0.007031000219285488
],
[
4.7830071449279785,
4.785426139831543,
4.79273796081543
],
[
0.17101700603961945,
2.4194750785827637,
2.39424991607666
],
[
0.17057499289512634,
2.404581069946289,
7.180305004119873
],
[
0.06345800310373306,
7.221940040588379,
2.3980469703674316
],
[
0.07682999968528748,
7.2066569328308105,
7.154938220977783
],
[
4.793867111206055,
2.391982078552246,
2.3926050662994385
],
[
4.793621063232422,
2.3943240642547607,
7.179666042327881
],
[
4.794529914855957,
7.176548957824707,
2.395447015762329
],
[
4.783845901489258,
7.166478157043457,
7.162373065948486
],
[
2.3982999324798584,
8.722500801086426,
2.384258985519409
],
[
2.398236036300659,
8.740876197814941,
7.162866115570068
],
[
2.3885629177093506,
4.785827159881592,
2.3981850147247314
],
[
2.4040040969848633,
4.7816290855407715,
7.185618877410889
],
[
7.115084171295166,
8.67859935760498,
2.396415948867798
],
[
7.112700939178467,
8.70750904083252,
7.155796051025391
],
[
7.010773181915283,
4.7597761154174805,
2.3947269916534424
],
[
7.007593154907227,
4.774433135986328,
7.173780918121338
],
[
2.386889934539795,
2.4035251140594482,
0.0024900001008063555
],
[
2.399286985397339,
2.4013869762420654,
4.782386779785156
],
[
2.4004979133605957,
7.1588921546936035,
0.032003000378608704
],
[
2.3992929458618164,
7.182301044464111,
4.788838863372803
],
[
7.004373073577881,
2.3763139247894287,
0.013857999816536903
],
[
7.007727146148682,
2.375166893005371,
4.793795108795166
],
[
7.015340805053711,
7.134291172027588,
0.030719999223947525
],
[
7.016621112823486,
7.158758163452148,
4.789152145385742
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2456725465058069582238498248410609184703528543739619789903210260190654145235010876661868573600892106845125701489277608050522995957337799364956666829296995
| 1 |
VASP
|
DFT-PBE
| null |
[
[
31.41568946838379,
13.697179794311523,
9.776317596435547
],
[
31.750442504882812,
6.978747844696045,
-0.29611268639564514
],
[
35.874515533447266,
3.8733317852020264,
3.4451513290405273
],
[
35.11366271972656,
4.316396236419678,
0.11425215005874634
],
[
-1.3738514184951782,
9.898619651794434,
9.740358352661133
],
[
-1.1725531816482544,
2.655055522918701,
-0.4674999713897705
],
[
-1.3193694353103638,
-0.4621071219444275,
2.7204301357269287
],
[
-0.6263006329536438,
-0.4899391829967499,
-0.42934826016426086
],
[
33.68132019042969,
4.909918785095215,
0.014612720347940922
],
[
32.89484786987305,
4.388801574707031,
-2.75244402885437
],
[
17.357192993164062,
10.067242622375488,
0.006645529996603727
],
[
19.087806701660156,
3.329857587814331,
-9.93622875213623
],
[
-0.47434744238853455,
0.29218772053718567,
0.4097665846347809
],
[
-1.2033848762512207,
0.2877345085144043,
-2.772786855697632
],
[
-1.2439812421798706,
-2.571910858154297,
0.5310330986976624
],
[
-1.953712821006775,
-9.837687492370605,
-10.061025619506836
],
[
1.1767059564590454,
2.562808036804199,
0.5943428874015808
],
[
2.053117513656616,
9.771937370300293,
-9.924881935119629
],
[
0.46914827823638916,
-0.2898469865322113,
0.4155530333518982
],
[
1.07577645778656,
-0.22163009643554688,
-2.810593843460083
],
[
-17.31852912902832,
-9.972679138183594,
0.00881986040621996
],
[
-19.13215446472168,
-3.5933258533477783,
-9.757689476013184
],
[
-33.67513656616211,
-4.903329372406006,
0.03680422902107239
],
[
-32.9202766418457,
-4.2360687255859375,
-2.9382123947143555
],
[
1.408357858657837,
0.3983849883079529,
2.7288849353790283
],
[
0.6235910058021545,
0.4912339448928833,
-0.416537344455719
],
[
1.3381913900375366,
-9.812051773071289,
9.579697608947754
],
[
1.1858901977539062,
-2.677030563354492,
-0.4983234703540802
],
[
-35.597557067871094,
-3.7796952724456787,
3.6273996829986572
],
[
-34.573280334472656,
-4.070879936218262,
0.0412546806037426
],
[
-31.62848472595215,
-13.784350395202637,
9.53708553314209
],
[
-32.2926025390625,
-7.216925144195557,
-0.2667987644672394
]
] | null |
[
[
610.0729370117188,
97.31415557861328,
0.28441599011421204
],
[
97.31415557861328,
221.15966796875,
0.35924699902534485
],
[
0.284417986869812,
0.35924598574638367,
189.3331298828125
]
] | true | null | null | -15.677745 | null | 18.151574 | 36.247105 |
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
MD_1213582242930949697188121
| 2024-08-16T14:18:29 |
2184062548536830934481780948022191556172060412652678032955029315186032305286668162020244475175350844903552925758911497825067428673574868627943951862534441
|
PO_2184062548536830934481780
|
{"materials-project-id": "mp-10630", "hash": "12714186129098516970082589363733719283610698297055881320123986092606121232480198725660362258267884797553420912151004146733397963912425401767005473320979214", "id": "MD_1271418612909851697008258"}
|
MD_1271418612909851697008258
| null |
[
"Sb_iter0_T930_11_mp-10630_elastic_B222_dist03_6_8"
] |
[
"DS_z90lfjg88fzo_0"
] | 2023-12-01T22:58:32 |
4720169164379409677480696322210069128096931643433545145417119997354605107231944930373824850086487638761932576254379773312963823167270025055210438064793674
|
CO_4720169164379409677480696
|
23-Single-Element-DNPs_RSCDD_2023-Sb
|
[
"Christopher M. Andolina",
"Wissam A. Saidi"
] |
Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
|
[
"Sb"
] | 1 | 5,529 | 5,529 | 122,289 | 0 | 5,529 | 0 | 5,529 | 0 | 5,529 | -70.085254 | 3,545.21839 | 0 | 2023-12-01T17:58:46 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
GPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
|
10.60732/7980ece8
|
12344759917025778919721756087276284733435450161945185494096656616106274473502578205541085437687047796432881222082264753560243931449128032181913232140085014
|
DS_z90lfjg88fzo_0
|
23-Single-Element-DNPs_RSCDD_2023-Sb__Andolina-Saidi__DS_z90lfjg88fzo_0
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.