23 Single-Element DNPs -- ColabFit
Collection
Datasets from "23 Single-Element DNPs" in ColabFit format
•
24 items
•
Updated
Dataset Viewer
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001501304505622583936902
|
10015013045056225839369028303012507278585488055668914400861246205891843539307405185538082043420812479271735406520646536138193242821974332216803071798426814
| 2025-04-16T22:04:30
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -149.345245
|
[
[
3.024209499359131,
-0.4351045489311218,
0.023362409323453903
],
[
3.0938754081726074,
0.29690614342689514,
-0.15391169488430023
],
[
0.6436448097229004,
-3.3677706718444824,
-0.4461165964603424
],
[
0.751990020275116,
-2.985189914703369,
-0.23062650859355927
],
[
0.29525503516197205,
3.425489902496338,
0.3861081600189209
],
[
-0.5612627267837524,
2.877622604370117,
-0.05054844915866852
],
[
-3.253065586090088,
0.13462917506694794,
-0.050710950046777725
],
[
-2.6980950832366943,
-0.08779036998748779,
-0.28411638736724854
],
[
3.654351234436035,
-0.06341463327407837,
-0.5878939032554626
],
[
2.863121747970581,
0.9535072445869446,
-0.44393736124038696
],
[
-0.12946735322475433,
-2.8539087772369385,
-1.064258098602295
],
[
-1.0788459777832031,
-2.859644889831543,
-0.7524905800819397
],
[
-0.11737625300884247,
3.4692277908325195,
-0.8371090888977051
],
[
0.7072420716285706,
3.1386160850524902,
-0.7147320508956909
],
[
-3.7524375915527344,
-0.2882479429244995,
-1.112682580947876
],
[
-2.807513952255249,
-1.066158413887024,
-0.9832924008369446
],
[
2.4565484523773193,
0.4176005721092224,
0.11633642017841339
],
[
3.1839845180511475,
0.5805514454841614,
-0.4118841588497162
],
[
0.7924535870552063,
-3.2813501358032227,
-0.05369611829519272
],
[
-0.34684163331985474,
-3.1957714557647705,
-0.6274946331977844
],
[
-0.5534161329269409,
2.0189685821533203,
0.5268073081970215
],
[
0.20369666814804077,
2.544157028198242,
0.5269452333450317
],
[
-3.113983392715454,
0.5558541417121887,
0.14086106419563293
],
[
-3.2460947036743164,
-0.5361313819885254,
0.5061850547790527
],
[
3.90689754486084,
-0.7911728024482727,
0.1598730832338333
],
[
2.3014674186706543,
-0.0974164828658104,
0.6028861403465271
],
[
0.22897976636886597,
-3.0945184230804443,
0.17428834736347198
],
[
-0.5757969617843628,
-2.2076210975646973,
-0.023599009960889816
],
[
-0.25990021228790283,
3.766657829284668,
0.16370153427124023
],
[
1.23102605342865,
2.643904447555542,
0.3234677314758301
],
[
-3.429971694946289,
0.07230765372514725,
0.35646677017211914
],
[
-2.3706440925598145,
-0.7453515529632568,
0.362632691860199
],
[
2.915438413619995,
0.2503804862499237,
-0.07486450672149658
],
[
3.4932496547698975,
-0.4605746269226074,
0.2546764314174652
],
[
-0.528558611869812,
-2.98966121673584,
-0.43765953183174133
],
[
-0.6716858744621277,
-2.2018072605133057,
-0.586189866065979
],
[
0.26417991518974304,
2.8969955444335938,
0.012029079720377922
],
[
0.26581504940986633,
3.602921724319458,
-0.23748871684074402
],
[
-2.886270761489868,
0.4007394015789032,
-0.7291939854621887
],
[
-3.4085116386413574,
-0.09505230188369751,
-0.405596524477005
],
[
3.2524197101593018,
0.04755495861172676,
0.49602678418159485
],
[
2.4679486751556396,
-0.5744985938072205,
0.5658145546913147
],
[
0.7281784415245056,
-3.3272056579589844,
0.8766860365867615
],
[
-0.25833994150161743,
-1.9836320877075195,
0.9722483158111572
],
[
-0.34296688437461853,
2.9991257190704346,
0.7755228281021118
],
[
-0.08122158795595169,
3.347226858139038,
0.804189145565033
],
[
-3.797952890396118,
0.03787783160805702,
1.1861168146133423
],
[
-2.4570586681365967,
-0.8870947957038879,
0.9909472465515137
]
] |
[
[
190.71263122558594,
1.4738110303878784,
-0.06508500128984451
],
[
1.4738110303878784,
210.19683837890625,
-2.6719970703125
],
[
-0.06508500128984451,
-2.6719970703125,
71.81980895996094
]
] | true
| null | null | null | null | null | 3.989406
| 3.123072
| null |
CO_3765229380164907607976980
|
3765229380164907607976980614195086546178489578813209915902819816238145942184692366480321196675998873811298228851633534979559602323454273431807479333654345
|
8557195384623291827231253042537671349632291921265413052849004958679304655358843258997721618967053823709127929314970381530985633106622649965515035297019185
|
[
[
2.311945915222168,
-4.00440788269043,
0
],
[
2.311945915222168,
4.00440788269043,
0
],
[
13.510191917419434,
0,
45.033973693847656
]
] |
[
[
4.7759690284729,
0.10558799654245377,
9.27142333984375
],
[
13.982796669006348,
0.004453000146895647,
34.03445816040039
],
[
5.929571151733398,
2.2366130352020264,
9.336372375488281
],
[
12.842073440551758,
-1.828428030014038,
34.027740478515625
],
[
5.937921047210693,
-2.0700740814208984,
9.279752731323242
],
[
12.921573638916016,
1.9163559675216675,
34.02542495727539
],
[
7.175201892852783,
0.07066299766302109,
9.291945457458496
],
[
11.755964279174805,
0.07777799665927887,
34.08738708496094
],
[
5.989096164703369,
-0.6947429776191711,
7.2029500007629395
],
[
10.65014362335205,
-0.7374150156974792,
31.94166374206543
],
[
4.890552997589111,
-2.562654972076416,
7.253602027893066
],
[
11.866613388061523,
1.4489790201187134,
31.94235610961914
],
[
4.921587944030762,
1.1859019994735718,
7.1476850509643555
],
[
11.859880447387695,
-2.837476968765259,
31.90227699279785
],
[
3.825340986251831,
-0.6638969779014587,
7.200499057769775
],
[
13.042010307312012,
-0.6368160247802734,
31.915735244750977
],
[
6.04804801940918,
0.7377790212631226,
11.34378719329834
],
[
12.917988777160645,
-3.2500579357147217,
36.169288635253906
],
[
4.875372886657715,
-1.107092022895813,
11.359660148620605
],
[
14.133223533630371,
-1.1029599905014038,
36.14561462402344
],
[
7.225519180297852,
-1.3452379703521729,
11.403101921081543
],
[
11.816451072692871,
-1.3383259773254395,
36.11591339111328
],
[
6.132466793060303,
-3.2472450733184814,
11.39847183227539
],
[
13.033340454101562,
0.8008639812469482,
36.105377197265625
],
[
7.0177001953125,
-3.922579050064087,
15.560807228088379
],
[
14.02457046508789,
0.08353299647569656,
40.266475677490234
],
[
5.950791835784912,
2.180516004562378,
15.534355163574219
],
[
15.223602294921875,
2.1757071018218994,
40.30814743041992
],
[
5.941687107086182,
-2.0979509353637695,
15.573759078979492
],
[
15.160285949707031,
-2.0424530506134033,
40.2595329284668
],
[
7.151339054107666,
0.038426000624895096,
15.498284339904785
],
[
16.40660285949707,
0.07632700353860855,
40.250579833984375
],
[
6.012595176696777,
-0.6873999834060669,
13.492547035217285
],
[
15.230772018432617,
-0.6741830110549927,
38.19618606567383
],
[
7.2399678230285645,
1.45169198513031,
13.442365646362305
],
[
14.172453880310059,
-2.6046929359436035,
38.200782775878906
],
[
4.905604839324951,
1.183982014656067,
13.479522705078125
],
[
14.128557205200195,
1.173872947692871,
38.252098083496094
],
[
6.098416805267334,
3.3002309799194336,
13.491817474365234
],
[
13.039775848388672,
-0.719120979309082,
38.213653564453125
],
[
5.990159034729004,
0.7810990214347839,
17.597623825073242
],
[
15.304170608520508,
0.7964730262756348,
42.39858627319336
],
[
7.151838779449463,
2.932600975036621,
17.633316040039062
],
[
14.204524040222168,
-1.1088500022888184,
42.3273811340332
],
[
7.192934989929199,
-1.3351670503616333,
17.63382911682129
],
[
16.500030517578125,
-1.3648409843444824,
42.391746520996094
],
[
8.436649322509766,
0.8059139847755432,
17.701894760131836
],
[
15.375151634216309,
-3.200547933578491,
42.36992263793945
]
] |
[
true,
true,
true
] |
Cu48
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 48
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_10_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1070/MD_1930707603777017050011070.json
| null |
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
{"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"}
|
PO_1002541586397655001115818
|
10025415863976550011158187875032960428172819011297865931358136643871458912646906444745350884544275907729938524472889231266134666066985762459312258686045077
| 2025-04-17T17:56:16
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -105.488907
|
[
[
0.20814171433448792,
0.14604589343070984,
0.08236049860715866
],
[
-0.09318748861551285,
-0.07546471059322357,
0.46917402744293213
],
[
0.22856660187244415,
-0.8879145383834839,
0.02163352072238922
],
[
0.29827454686164856,
-1.0814565420150757,
0.11703076213598251
],
[
0.008332439698278904,
0.7312525510787964,
-0.1870095431804657
],
[
0.3456983268260956,
1.0447505712509155,
0.44365164637565613
],
[
-0.10090243816375732,
-0.044321849942207336,
-0.03396908938884735
],
[
-0.09133537858724594,
0.04734943062067032,
-0.1946084350347519
],
[
-0.09664276987314224,
-0.18157978355884552,
-0.11065621674060822
],
[
0.030179640278220177,
-0.15965498983860016,
0.6259230375289917
],
[
-0.19454683363437653,
-0.8273714780807495,
-0.23817536234855652
],
[
-0.13870784640312195,
-0.9246029853820801,
0.691031813621521
],
[
-0.015189300291240215,
1.1115201711654663,
-0.1820899248123169
],
[
0.2237163484096527,
1.0058294534683228,
0.5307884216308594
],
[
-0.09003409743309021,
0.2797236740589142,
0.11937995254993439
],
[
-0.33540859818458557,
0.2078210860490799,
0.7236712574958801
],
[
0.39893895387649536,
0.2712472975254059,
-0.7946167588233948
],
[
0.3623773157596588,
0.005022869911044836,
-0.005029520019888878
],
[
0.14575447142124176,
-0.9423467516899109,
-0.7585751414299011
],
[
-0.16367845237255096,
-1.0620561838150024,
0.08771205693483353
],
[
-0.13890111446380615,
1.0146877765655518,
-0.7039129734039307
],
[
0.07373577356338501,
0.8470979332923889,
0.06515251845121384
],
[
-0.24243682622909546,
-0.25310227274894714,
-0.6050272583961487
],
[
0.1649303436279297,
0.15683579444885254,
0.42171087861061096
],
[
-0.2227705866098404,
-0.023996859788894653,
-0.18605658411979675
],
[
0.0565151609480381,
-0.06353820115327835,
-0.12795020639896393
],
[
-0.40670284628868103,
-1.1952025890350342,
0.040463440120220184
],
[
-0.3251585364341736,
-0.9776196479797363,
-0.2844991981983185
],
[
0.37399986386299133,
0.9467139840126038,
0.0255424901843071
],
[
0.09773120284080505,
0.9638346433639526,
-0.04566289857029915
],
[
-0.059705160558223724,
0.0564611591398716,
-0.17644241452217102
],
[
-0.29952380061149597,
-0.1337985396385193,
0.16672725975513458
]
] |
[
[
108.83139038085938,
-0.4158549904823303,
-0.47833600640296936
],
[
-0.4158549904823303,
111.16630554199219,
0.09399399906396866
],
[
-0.47833600640296936,
0.09399399906396866,
44.07118606567383
]
] | true
| null | null | null | null | null | 1.263152
| 0.738002
| null |
CO_1010318476809949772844966
|
10103184768099497728449664278338555328452455101822407670039039743244983869555477632843814284234755109882529567105587797629959444916905787383697018115317639
|
6096436309556552679049280592534485482311738990991115405071159598164060740582625752472680601250013624049445531581027753017028523362109049833511742154067861
|
[
[
2.3274409770965576,
-4.031247138977051,
0
],
[
2.3274409770965576,
4.031247138977051,
0
],
[
0,
0,
21.692012786865234
]
] |
[
[
0.20857200026512146,
0.033257998526096344,
4.2194671630859375
],
[
0.23613600432872772,
0.07078699767589569,
12.528667449951172
],
[
1.338912010192871,
2.1205530166625977,
4.210732936859131
],
[
1.3341150283813477,
2.1617159843444824,
12.589795112609863
],
[
1.3552169799804688,
-2.028686046600342,
4.26312780380249
],
[
1.3294249773025513,
-2.037429094314575,
12.517067909240723
],
[
2.4993209838867188,
0.054083000868558884,
4.236299991607666
],
[
2.5081090927124023,
0.05895199999213219,
12.623129844665527
],
[
1.4482539892196655,
-0.6756139993667603,
6.31337308883667
],
[
1.4695700407028198,
-0.6584939956665039,
14.673760414123535
],
[
2.591768980026245,
1.404157042503357,
6.336769104003906
],
[
2.6089529991149902,
1.421947956085205,
14.677606582641602
],
[
2.5886778831481934,
-2.776906967163086,
6.3342719078063965
],
[
2.5864439010620117,
-2.7576920986175537,
14.681652069091797
],
[
3.7262461185455322,
-0.6952900290489197,
6.279911994934082
],
[
3.7651150226593018,
-0.6798359751701355,
14.696023941040039
],
[
0.1825989931821823,
0.03803199902176857,
0.051954999566078186
],
[
0.1943030059337616,
0.048468999564647675,
8.404415130615234
],
[
1.33023202419281,
2.1413938999176025,
0.04874499887228012
],
[
1.3701030015945435,
2.1384880542755127,
8.405167579650879
],
[
1.3490070104599,
-2.036099910736084,
0.04090400040149689
],
[
1.3565089702606201,
-2.033432960510254,
8.401062965393066
],
[
2.481616973876953,
0.07313600182533264,
0.01690799929201603
],
[
2.4746510982513428,
0.0357620008289814,
8.353702545166016
],
[
1.4557830095291138,
0.7811390161514282,
2.1484038829803467
],
[
1.475046992301941,
0.777642011642456,
10.502927780151367
],
[
2.6024959087371826,
2.8570590019226074,
2.1315009593963623
],
[
2.6241559982299805,
2.8466739654541016,
10.500192642211914
],
[
2.545488119125366,
-1.336122989654541,
2.129178047180176
],
[
2.594352960586548,
-1.3236099481582642,
10.486396789550781
],
[
3.715864896774292,
0.7338269948959351,
2.167356014251709
],
[
3.752739906311035,
0.7449889779090881,
10.441446304321289
]
] |
[
true,
true,
true
] |
Cu32
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_4_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2710/MD_9528764851809222476042710.json
| null |
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
{"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"}
|
PO_1002569086152664549673247
|
1002569086152664549673247071965417249438638337191548439831238214968303056328866443014976433804891710370657394041132904411072355507659830192356863359075295
| 2025-04-16T17:33:31
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| 32.334114
|
[
[
16.16872787475586,
21.44974708557129,
16.282129287719727
],
[
7.051324844360352,
24.16457176208496,
2.260150909423828
],
[
16.984176635742188,
-0.7810447812080383,
14.105646133422852
],
[
5.959484577178955,
-0.4967900216579437,
-1.1426351070404053
],
[
-1.7147785425186157,
20.82135009765625,
7.845600605010986
],
[
-0.32175925374031067,
24.093788146972656,
2.2943873405456543
],
[
0.3048712909221649,
-1.3542128801345825,
5.45039176940918
],
[
-0.07332348823547363,
-0.47624942660331726,
-0.4691774249076843
],
[
5.386359214782715,
0.6448109745979309,
-0.013954349793493748
],
[
15.247187614440918,
0.7714846730232239,
-14.440502166748047
],
[
5.945361614227295,
-25.92425537109375,
-0.3112131655216217
],
[
15.125690460205078,
-20.073820114135742,
-15.06517219543457
],
[
0.17527292668819427,
0.2373879849910736,
0.38325297832489014
],
[
0.11116465926170349,
0.20347295701503754,
-5.105052471160889
],
[
-0.7913994789123535,
-23.63616943359375,
-2.410243511199951
],
[
-1.0318862199783325,
-20.131868362426758,
-8.16082763671875
],
[
-0.0781746432185173,
21.678131103515625,
3.482543706893921
],
[
0.8014443516731262,
21.97027587890625,
11.27545166015625
],
[
0.29373183846473694,
-0.02829297073185444,
0.4077010452747345
],
[
-0.9999876618385315,
-0.8393281698226929,
-6.20436429977417
],
[
-5.045143127441406,
21.54442024230957,
1.1107347011566162
],
[
-15.633456230163574,
23.873817443847656,
-0.5192661881446838
],
[
-6.328954219818115,
-1.5016742944717407,
1.7833527326583862
],
[
-15.867151260375977,
-0.46165910363197327,
-15.376565933227539
],
[
-0.8844621181488037,
-0.2905532121658325,
5.132810592651367
],
[
0.16014030575752258,
0.2972223162651062,
0.4522342383861542
],
[
-0.563379168510437,
-20.6666202545166,
-10.906196594238281
],
[
0.7922673225402832,
-22.095375061035156,
-3.3203794956207275
],
[
-14.059800148010254,
0.09683722257614136,
15.30528450012207
],
[
-6.144931793212891,
1.2280153036117554,
-0.6805688142776489
],
[
-15.763593673706055,
-22.99212646484375,
0.08097425103187561
],
[
-5.209053993225098,
-21.35011100769043,
-3.531343698501587
]
] |
[
[
206.0003204345703,
2.545408010482788,
1.87527596950531
],
[
2.545408010482788,
379.79486083984375,
54.1125373840332
],
[
1.87527596950531,
54.1125373840332,
236.11691284179688
]
] | true
| null | null | null | null | null | 31.410622
| 16.653812
| null |
CO_1151303427046958096219780
|
11513034270469580962197803563105350707421717971968791906116588397994020308581053079960335650941819952777974870158015230712365658462309737663353201365404539
|
5599489174386480883195516126074555560267805909883119947671893999658029892427611772084913194758021475545992317089198887019567544274728349978914838046398312
|
[
[
6.590696811676025,
0,
0
],
[
0,
6.590696811676025,
1.9772089719772339
],
[
0,
0,
6.590696811676025
]
] |
[
[
0.1210779994726181,
0.0980599969625473,
0.04572800174355507
],
[
0.04306799918413162,
0.13037799298763275,
3.6269710063934326
],
[
0.03559499979019165,
3.700860023498535,
6.689675807952881
],
[
0.01752699911594391,
3.681087017059326,
3.711379051208496
],
[
3.7036991119384766,
0.03354400023818016,
0.07631400227546692
],
[
3.70592999458313,
0.08347299695014954,
3.6736860275268555
],
[
3.6773970127105713,
3.6955270767211914,
6.669809818267822
],
[
3.6620380878448486,
3.6965949535369873,
3.7109670639038086
],
[
0.10602200031280518,
1.887915015220642,
1.892335057258606
],
[
0.02972700074315071,
1.8345550298690796,
5.436501979827881
],
[
0.03281399980187416,
5.41069221496582,
1.859171986579895
],
[
0.030731000006198883,
5.490723133087158,
5.491308212280273
],
[
3.6279609203338623,
1.8676589727401733,
1.823423981666565
],
[
3.6923539638519287,
1.8709690570831299,
5.509696006774902
],
[
3.708530902862549,
5.3959550857543945,
1.8722230195999146
],
[
3.685081958770752,
5.412951946258545,
5.482194900512695
],
[
1.836766004562378,
0.12601999938488007,
1.8644089698791504
],
[
1.892367959022522,
0.04870099946856499,
5.466011047363281
],
[
1.8508069515228271,
3.655143976211548,
1.846351981163025
],
[
1.9040930271148682,
3.6601219177246094,
5.5149922370910645
],
[
5.504209995269775,
0.13067899644374847,
1.87819504737854
],
[
5.425350189208984,
0.08179300278425217,
5.520589828491211
],
[
5.505650997161865,
3.668200969696045,
1.840345025062561
],
[
5.490889072418213,
3.628695011138916,
5.459140777587891
],
[
1.8960609436035156,
1.8776880502700806,
6.621634006500244
],
[
1.8963329792022705,
1.8747090101242065,
3.625368118286133
],
[
1.8814200162887573,
5.406644821166992,
6.629154205322266
],
[
1.8710379600524902,
5.479114055633545,
3.651638984680176
],
[
5.491804122924805,
1.9024039506912231,
6.707021236419678
],
[
5.474433898925781,
1.8595739603042603,
3.6602718830108643
],
[
5.4213361740112305,
5.420787811279297,
6.6773681640625
],
[
5.489601135253906,
5.481821060180664,
3.700701951980591
]
] |
[
true,
true,
true
] |
Cu32
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_0_mp-30_elastic_B222_dist03_8_15"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1936/MD_7876487181888821678431936.json
| null |
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
{"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"}
|
PO_1002765440572369744667328
|
10027654405723697446673281897922121790003125788867103565203585079642949483066221556868274464986881169331407565975000655681844416463801862797914486763849348
| 2025-04-16T17:20:25
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -72.38868
|
[
[
-4.587549686431885,
3.974367380142212,
-3.278083562850952
],
[
-3.38844633102417,
2.578819751739502,
-2.452206611633301
],
[
3.570925712585449,
-6.0798659324646,
13.200963020324707
],
[
3.2992186546325684,
-6.307070255279541,
13.316658973693848
],
[
3.974931478500366,
6.280871391296387,
-15.616294860839844
],
[
2.7368264198303223,
6.0489325523376465,
-14.48902702331543
],
[
-4.536216735839844,
-0.4749835729598999,
-0.48453524708747864
],
[
-2.393242120742798,
-0.028929580003023148,
0.13780628144741058
],
[
1.9557932615280151,
0.7261980175971985,
-0.3233683705329895
],
[
1.9810229539871216,
0.42656204104423523,
-0.8987873792648315
],
[
-0.6445254683494568,
0.03075174055993557,
-0.13578057289123535
],
[
-0.5691406726837158,
0.29303646087646484,
-0.18767985701560974
],
[
-0.6655005812644958,
10.763583183288574,
-19.20244598388672
],
[
-1.7252357006072998,
12.10567569732666,
-19.702354431152344
],
[
-1.0517042875289917,
9.617918968200684,
-10.119725227355957
],
[
-0.7764677405357361,
9.73471450805664,
-10.456799507141113
],
[
1.8330165147781372,
0.30092349648475647,
0.20854796469211578
],
[
2.1495449542999268,
0.11071863770484924,
0.5191835165023804
],
[
0.2224891632795334,
-13.280926704406738,
21.972593307495117
],
[
-0.9966164231300354,
-13.717062950134277,
21.174457550048828
],
[
0.23423072695732117,
-0.2709762454032898,
0.09769538044929504
],
[
0.053798891603946686,
0.08844246715307236,
-0.7156345248222351
],
[
-0.1514188051223755,
-9.957048416137695,
9.792189598083496
],
[
-0.3763595223426819,
-9.073088645935059,
8.930390357971191
],
[
-2.7273240089416504,
-5.233214855194092,
4.78292179107666
],
[
-3.980242967605591,
2.435117244720459,
-2.3318049907684326
],
[
3.5980217456817627,
-5.000049591064453,
12.081436157226562
],
[
3.6130638122558594,
-5.103475570678711,
14.247767448425293
],
[
2.6081607341766357,
4.991258144378662,
-11.58924388885498
],
[
3.332890033721924,
6.446259021759033,
-14.414998054504395
],
[
-1.737476110458374,
0.4147132337093353,
0.47935763001441956
],
[
-3.6815311908721924,
0.14823228120803833,
0.0870896503329277
],
[
1.6982570886611938,
0.35597771406173706,
-0.8204148411750793
],
[
3.3328521251678467,
0.12292200326919556,
-0.4826851189136505
],
[
-0.5650008916854858,
0.024943780153989792,
0.7033368945121765
],
[
-0.0904928594827652,
-0.27231794595718384,
0.3066263198852539
],
[
-0.8624964952468872,
16.63454246520996,
-22.938058853149414
],
[
-1.730497121810913,
11.228455543518066,
-19.8673152923584
],
[
-0.8501521348953247,
7.444343090057373,
-8.082769393920898
],
[
-1.5838783979415894,
8.370251655578613,
-7.889612197875977
],
[
2.9500112533569336,
-0.3866085708141327,
0.8304014205932617
],
[
3.2887723445892334,
0.04295973852276802,
0.7353290915489197
],
[
-2.051488161087036,
-12.09931468963623,
18.941396713256836
],
[
-0.5940068364143372,
-14.868040084838867,
22.95500373840332
],
[
-0.4503367841243744,
-0.2205105870962143,
0.038099389523267746
],
[
-0.3719644248485565,
-0.1735890656709671,
0.012239979580044746
],
[
-1.7659692764282227,
-8.555842399597168,
9.45720100402832
],
[
-1.5291187763214111,
-10.63669490814209,
11.47283935546875
]
] |
[
[
178.09588623046875,
-6.123226165771484,
6.1147260665893555
],
[
-6.123226165771484,
396.5740661621094,
-181.81314086914062
],
[
6.1147260665893555,
-181.81314086914062,
337.4979553222656
]
] | true
| null | null | null | null | null | 28.347953
| 10.144511
| null |
CO_1048314976458204775561247
|
10483149764582047755612475655113074879987279806528326284112277280861049743700139377193514583945722632862379205567099867513008604503115162513519729358010376
|
2557556568451921370196297740188175867091290424181124644013867851203496684464500626404223681470146165441054955971945644087109354004553303295281003805588069
|
[
[
2.311945915222168,
-4.00440788269043,
-1.2013219594955444
],
[
2.311945915222168,
4.00440788269043,
1.2013219594955444
],
[
0,
0,
45.033973693847656
]
] |
[
[
4.579951763153076,
0.035969000309705734,
9.320385932922363
],
[
2.32875394821167,
-3.954680919647217,
32.82719421386719
],
[
1.3825310468673706,
2.163299083709717,
9.42849063873291
],
[
1.3377209901809692,
2.151556968688965,
34.17524337768555
],
[
1.3194169998168945,
-2.1135659217834473,
9.15983772277832
],
[
1.32389497756958,
-2.1079540252685547,
33.888824462890625
],
[
2.55615496635437,
0.07225599884986877,
9.308176040649414
],
[
2.520801067352295,
0.0185139998793602,
34.029727935791016
],
[
1.3501280546188354,
-0.7179219722747803,
7.180689811706543
],
[
1.3607800006866455,
-0.6692309975624084,
31.989593505859375
],
[
2.6224958896636963,
1.5368629693984985,
7.185883045196533
],
[
2.617619037628174,
1.5009950399398804,
31.976119995117188
],
[
2.578852891921997,
-2.7580740451812744,
7.03694486618042
],
[
2.5194530487060547,
-2.731700897216797,
31.753755569458008
],
[
3.8178319931030273,
-0.4945850074291229,
7.094820022583008
],
[
3.845344066619873,
-0.5317530035972595,
31.830659866333008
],
[
1.3556239604949951,
0.7355999946594238,
11.439955711364746
],
[
1.3821179866790771,
0.7407100200653076,
36.120967864990234
],
[
2.605107069015503,
2.899817943572998,
11.519065856933594
],
[
2.559762954711914,
2.8906610012054443,
36.261329650878906
],
[
2.5582029819488525,
-1.3800679445266724,
11.349379539489746
],
[
2.552117109298706,
-1.4058890342712402,
36.16106033325195
],
[
3.824737071990967,
0.6454859972000122,
11.549715995788574
],
[
3.880146026611328,
0.6510199904441833,
36.281028747558594
],
[
0.06216700002551079,
0.08035100251436234,
15.50536823272705
],
[
0.025141999125480652,
0.025818999856710434,
40.2939338684082
],
[
1.3282719850540161,
2.1282129287719727,
15.73206615447998
],
[
1.3154139518737793,
2.177638053894043,
40.4284782409668
],
[
1.3379119634628296,
-2.031230926513672,
15.376692771911621
],
[
1.3607510328292847,
-2.0656819343566895,
40.129886627197266
],
[
2.527787923812866,
0.018384000286459923,
15.528289794921875
],
[
2.585206985473633,
0.07864200323820114,
40.242706298828125
],
[
1.3849910497665405,
-0.6806929707527161,
13.468693733215332
],
[
1.307878017425537,
-0.6778740286827087,
38.20932388305664
],
[
2.59414005279541,
1.5514849424362183,
13.431352615356445
],
[
2.5619359016418457,
1.522392988204956,
38.17417526245117
],
[
2.5418519973754883,
-2.8031370639801025,
13.304940223693848
],
[
2.584696054458618,
-2.7755119800567627,
38.0246467590332
],
[
3.8379409313201904,
-0.5089539885520935,
13.399407386779785
],
[
3.8645970821380615,
-0.5404059886932373,
38.039676666259766
],
[
1.335237979888916,
0.7676910161972046,
17.65254020690918
],
[
1.3370850086212158,
0.7547580003738403,
42.37419891357422
],
[
2.512789011001587,
2.8651978969573975,
17.813390731811523
],
[
2.596688985824585,
2.8911941051483154,
42.51325607299805
],
[
2.5912890434265137,
-1.3988829851150513,
17.66081428527832
],
[
2.633527994155884,
-1.395643949508667,
42.359737396240234
],
[
3.8695690631866455,
0.627921998500824,
17.730361938476562
],
[
3.8728339672088623,
0.6381319761276245,
42.460880279541016
]
] |
[
true,
true,
true
] |
Cu48
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 48
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_8_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1070/MD_1930707603777017050011070.json
| null |
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
{"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"}
|
PO_1003191596032127762171407
|
10031915960321277621714072041726073696354351395540963164107757874613186157818075301049942278468857170480585383310759612209770874478828085063765410357144322
| 2025-04-16T15:09:29
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -40.961391
|
[
[
3.983140468597412,
5.223539352416992,
6.7938714027404785
],
[
4.093031883239746,
2.7872791290283203,
-0.25948846340179443
],
[
5.4081339836120605,
0.8107803463935852,
4.943171977996826
],
[
3.0546703338623047,
0.021048270165920258,
-0.42542216181755066
],
[
-0.39061200618743896,
4.7986531257629395,
5.910479545593262
],
[
-0.41286948323249817,
3.3568406105041504,
-1.259451985359192
],
[
-1.3303842544555664,
-1.5167635679244995,
2.4820685386657715
],
[
-1.9292300939559937,
-1.8164019584655762,
-1.2158981561660767
],
[
1.192195177078247,
1.0511823892593384,
0.9664771556854248
],
[
1.7074519395828247,
1.6378663778305054,
-3.1755928993225098
],
[
0.7447496056556702,
-3.710853099822998,
0.6929582357406616
],
[
0.4605949819087982,
-5.69989013671875,
-5.439499378204346
],
[
-3.6318440437316895,
1.3452794551849365,
0.900616466999054
],
[
-5.524181365966797,
0.069999098777771,
-4.727864742279053
],
[
-3.352452516555786,
-2.475806474685669,
-0.06190448999404907
],
[
-4.074825763702393,
-5.879888534545898,
-6.123734474182129
]
] |
[
[
96.81067657470703,
1.838871955871582,
2.8592729568481445
],
[
1.838871955871582,
96.78076171875,
4.270342826843262
],
[
2.8592729568481445,
4.270342826843262,
99.25611877441406
]
] | true
| null | null | null | null | null | 9.450262
| 5.287762
| null |
CO_2138701134819977791550955
|
2138701134819977791550955918094300930037929685709885770561412667585896900093122927307567998109512989518778214506463560550023203376528943806602842577252377
|
5971838359218466851728207950568900990097457356113625866648211191721241841712838176741942009315588535171683279560571510725027517508765370248164975854108748
|
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
5.008724212646484
]
] |
[
[
0.1247519999742508,
0.09628099948167801,
0.13242100179195404
],
[
0.11535000056028366,
0.18798500299453735,
2.7474310398101807
],
[
0.035996001213788986,
2.9681129455566406,
0.06131400167942047
],
[
0.12948599457740784,
2.9108550548553467,
2.740734100341797
],
[
3.0021660327911377,
0.08653300255537033,
0.026345999911427498
],
[
2.948072910308838,
0.10583300143480301,
2.7790400981903076
],
[
2.988342046737671,
3.016508102416992,
0.11508899927139282
],
[
3.0364060401916504,
3.019411087036133,
2.817600965499878
],
[
1.5376830101013184,
1.5392769575119019,
1.443871021270752
],
[
1.4937340021133423,
1.5073469877243042,
4.185272216796875
],
[
1.5363270044326782,
4.471642971038818,
1.4649109840393066
],
[
1.5081770420074463,
4.435299873352051,
4.162862777709961
],
[
4.4056501388549805,
1.4898760318756104,
1.4180489778518677
],
[
4.437503814697266,
1.518180012702942,
4.133319854736328
],
[
4.369720935821533,
4.318338871002197,
1.4879469871520996
],
[
4.3712358474731445,
4.389766216278076,
4.0416579246521
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_9_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0125/MD_9023465436536084198450125.json
| null |
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
{"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"}
|
PO_1001782798779005170838877
|
10017827987790051708388774005096313772418746288179808729170467318560096066336172011562495323749568545474426291780008324677628830073889859329896933941279759
| 2025-04-16T17:08:59
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -102.228279
|
[
[
3.6423299312591553,
-2.2338528633117676,
0.6607396006584167
],
[
3.351924180984497,
-1.878952145576477,
0.9610739350318909
],
[
5.009736061096191,
0.5530287027359009,
-0.011627580039203167
],
[
5.196171283721924,
0.2022441327571869,
-0.8973827958106995
],
[
0.08138380199670792,
-0.2319452464580536,
0.12775765359401703
],
[
-0.11795300990343094,
-0.014786249957978725,
-0.05653899163007736
],
[
0.020956210792064667,
0.04210676997900009,
-0.20457559823989868
],
[
-0.08252456784248352,
0.12250058352947235,
-0.030451210215687752
],
[
5.081146240234375,
-0.8968324065208435,
0.3114094138145447
],
[
4.577885150909424,
0.012854339554905891,
0.33651086688041687
],
[
3.3973000049591064,
2.040515899658203,
0.6016977429389954
],
[
3.5709211826324463,
1.8049618005752563,
0.821468710899353
],
[
-0.08158309757709503,
-0.22782489657402039,
0.28769731521606445
],
[
-0.2745513617992401,
-0.06108267977833748,
-0.21019940078258514
],
[
0.19739477336406708,
0.2801969051361084,
-0.03321528062224388
],
[
0.05587368831038475,
0.06002487987279892,
-0.14425407350063324
],
[
-0.05155012011528015,
-0.055036671459674835,
0.14490289986133575
],
[
0.0996490865945816,
-0.2837361693382263,
-0.06939397007226944
],
[
-0.24698516726493835,
-0.03561083972454071,
0.30228346586227417
],
[
0.09554225951433182,
0.5420702695846558,
-0.03750953823328018
],
[
-3.550901412963867,
-1.9948430061340332,
-0.7929052710533142
],
[
-3.604355573654175,
-2.607961416244507,
-0.8543190956115723
],
[
-4.878864288330078,
0.9714813232421875,
0.3871029317378998
],
[
-5.057831287384033,
0.7092966437339783,
0.5845401287078857
],
[
0.17995846271514893,
-0.272024929523468,
-0.05659050866961479
],
[
0.0742022693157196,
-0.2862998843193054,
-0.39853405952453613
],
[
-0.29371967911720276,
0.27636218070983887,
-0.13659460842609406
],
[
0.050476301461458206,
0.02576638013124466,
-0.08369603753089905
],
[
-4.6224589347839355,
-0.42978066205978394,
-0.4224259555339813
],
[
-4.541708946228027,
-0.6235540509223938,
0.07948700338602066
],
[
-3.5741848945617676,
2.2078304290771484,
-0.404745489358902
],
[
-3.710103988647461,
2.296469211578369,
-0.7693893313407898
]
] |
[
[
36.44426727294922,
-0.5256369709968567,
2.2737159729003906
],
[
-0.5256369709968567,
40.10124206542969,
-0.5907250046730042
],
[
2.2737159729003906,
-0.5907250046730042,
52.6243782043457
]
] | true
| null | null | null | null | null | 5.276968
| 2.435574
| null |
CO_1161951828851767485678197
|
11619518288517674856781974550253556479134368273838618720586421217874352783411282564033895828827459608719550311064570426531557423230757052040209176278795369
|
3405481588007372089546898872729309614578075150311554787829008846987179920916708165701653973627182114072127065257219983898955346257954894477076301567587652
|
[
[
6.590696811676025,
0,
0
],
[
0,
9.415281295776367,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.06020199880003929,
0.08349400013685226,
0.017183000221848488
],
[
0.04377499967813492,
0.034522999078035355,
3.643631935119629
],
[
0.04421599954366684,
3.6328999996185303,
0.02021699957549572
],
[
0.03587599843740463,
3.6642351150512695,
3.7132670879364014
],
[
3.6387810707092285,
0.03711799904704094,
0.023926999419927597
],
[
3.6996030807495117,
0.0009820000268518925,
3.680310010910034
],
[
3.6617929935455322,
3.7100090980529785,
0.07896199822425842
],
[
3.6515309810638428,
3.7009530067443848,
3.684180974960327
],
[
0.09225700050592422,
1.8827530145645142,
1.8411060571670532
],
[
0.04079199954867363,
1.8575160503387451,
5.442788124084473
],
[
0.020509999245405197,
5.479167938232422,
1.8428879976272583
],
[
0.068961001932621,
5.498600959777832,
5.456644058227539
],
[
3.6290810108184814,
1.8384829759597778,
1.8238279819488525
],
[
3.6904940605163574,
1.8338409662246704,
5.5158281326293945
],
[
3.673214912414551,
5.477241039276123,
1.9003889560699463
],
[
3.6483418941497803,
5.516088008880615,
5.518657207489014
],
[
1.8613330125808716,
0.017676999792456627,
1.834689974784851
],
[
1.833325982093811,
0.07787100225687027,
5.478108882904053
],
[
1.899150013923645,
3.7200520038604736,
1.84369695186615
],
[
1.880444049835205,
3.628803014755249,
5.496953964233398
],
[
5.510804176330566,
0.03643300011754036,
1.867622971534729
],
[
5.470759868621826,
0.07811000198125839,
5.511466979980469
],
[
5.48153018951416,
3.625993013381958,
1.8471239805221558
],
[
5.447487831115723,
3.658179998397827,
5.464625835418701
],
[
1.8574429750442505,
1.8715020418167114,
0.05320800095796585
],
[
1.8929829597473145,
1.8613289594650269,
3.715122938156128
],
[
1.8943480253219604,
5.4645209312438965,
0.07853300124406815
],
[
1.833624005317688,
5.515050888061523,
3.6910219192504883
],
[
5.432171821594238,
1.860267996788025,
0.07706499844789505
],
[
5.432865142822266,
1.867447018623352,
3.621337890625
],
[
5.502027988433838,
5.467834949493408,
0.039361000061035156
],
[
5.494462013244629,
5.49118709564209,
3.7080678939819336
]
] |
[
true,
true,
true
] |
Cu32
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_0_mp-30_elastic_B222_dist03_2_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1936/MD_7876487181888821678431936.json
| null |
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
{"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"}
|
PO_1001970494602869481386876
|
10019704946028694813868766480673160416626914520617385800290412946148009505057821461136067740194170182777434215719884213528347869020439209067773295794693609
| 2025-04-16T17:06:11
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -144.088181
|
[
[
4.952342510223389,
-1.1018385887145996,
0.27634507417678833
],
[
1.9629762172698975,
1.4042470455169678,
-0.09857302904129028
],
[
1.416430950164795,
-4.237741470336914,
-0.6180129647254944
],
[
0.6926656365394592,
-5.0485944747924805,
0.0737796500325203
],
[
-1.0352140665054321,
5.220063209533691,
0.22157296538352966
],
[
-0.39059144258499146,
0.9312769174575806,
-0.26836419105529785
],
[
-4.464612007141113,
-0.2062724232673645,
-0.3706861436367035
],
[
-1.730645775794983,
2.616529941558838,
-0.028712870553135872
],
[
5.741769313812256,
-0.6303500533103943,
-0.5765762329101562
],
[
5.046239852905273,
2.113431215286255,
-0.6824782490730286
],
[
0.6213202476501465,
-3.9646682739257812,
-1.0912843942642212
],
[
-2.483558416366577,
-4.779808044433594,
-0.7773728966712952
],
[
-1.1770646572113037,
4.45149040222168,
-1.1001684665679932
],
[
1.4880520105361938,
5.003007888793945,
-0.7592886686325073
],
[
-5.531735897064209,
0.46513843536376953,
-1.50132417678833
],
[
-4.306826114654541,
-2.0343105792999268,
-1.266725778579712
],
[
3.567033052444458,
-0.5943596959114075,
0.6512889862060547
],
[
3.6155459880828857,
0.8071545958518982,
-0.5409115552902222
],
[
1.1079490184783936,
-3.512204885482788,
-0.6305032968521118
],
[
-2.666482925415039,
-2.59957218170166,
-0.5356109142303467
],
[
-0.02560907043516636,
4.453322410583496,
1.1408942937850952
],
[
2.1064085960388184,
3.1723263263702393,
0.07463528215885162
],
[
-5.026950359344482,
-0.5420184135437012,
0.710265576839447
],
[
-3.4353480339050293,
-1.984283208847046,
0.617893636226654
],
[
5.862796306610107,
-1.4878430366516113,
0.8323760032653809
],
[
3.266303062438965,
-0.7017670273780823,
1.0165201425552368
],
[
0.38216498494148254,
-3.803049325942993,
0.026978859677910805
],
[
-0.01961451955139637,
-2.9817047119140625,
0.846808135509491
],
[
-0.609434187412262,
4.420838832855225,
0.9661632180213928
],
[
0.38432082533836365,
3.717435359954834,
0.08043742179870605
],
[
-5.034648418426514,
0.737867534160614,
0.20640337467193604
],
[
-3.5085957050323486,
-0.7077673077583313,
0.5267479419708252
],
[
4.8857197761535645,
-0.873504102230072,
-0.12038906663656235
],
[
3.6660921573638916,
-0.17958031594753265,
0.8386005759239197
],
[
0.5024960041046143,
-4.305924415588379,
-1.2433780431747437
],
[
0.8989596366882324,
-2.946486473083496,
-0.6011945009231567
],
[
-0.40463632345199585,
5.299780368804932,
-0.22360670566558838
],
[
-1.3454729318618774,
2.576777219772339,
-0.096168152987957
],
[
-5.436000347137451,
0.32716065645217896,
-0.30453410744667053
],
[
-3.1907997131347656,
1.7364040613174438,
-0.8815496563911438
],
[
3.9542486667633057,
-2.5399885177612305,
0.3768417537212372
],
[
3.003174066543579,
0.750880241394043,
0.3364103138446808
],
[
2.361219882965088,
-2.0586817264556885,
0.4649500846862793
],
[
-1.3508764505386353,
-2.438955068588257,
0.6922183632850647
],
[
-2.4652767181396484,
4.60872220993042,
0.8752782940864563
],
[
0.9677965044975281,
3.576050281524658,
0.565022885799408
],
[
-4.146965980529785,
-0.1314115673303604,
1.0186578035354614
],
[
-2.6725704669952393,
-2.0037002563476562,
0.8706344962120056
]
] |
[
[
206.5045623779297,
1.0783360004425049,
-1.1731220483779907
],
[
1.0783350467681885,
233.76043701171875,
-3.456127882003784
],
[
-1.1731220483779907,
-3.456127882003784,
76.45781707763672
]
] | true
| null | null | null | null | null | 6.105646
| 4.231685
| null |
CO_6563342920927905734783036
|
6563342920927905734783036328573390039888300324468584813890071773277022323988654567129831205559962276952497468587076547879725029975921302236797730808363137
|
10504004607222582078658415636708049844605025051932208683560609672721779418779642881861734942916636441062429104973167426398885176216981420659744480075279096
|
[
[
2.311945915222168,
-4.00440788269043,
0
],
[
2.311945915222168,
4.00440788269043,
0
],
[
0,
0,
45.033973693847656
]
] |
[
[
0.08564399927854538,
0.06153099983930588,
9.256160736083984
],
[
0.18439899384975433,
0.02898300066590309,
34.08089828491211
],
[
3.578495979309082,
-1.7521079778671265,
9.349591255187988
],
[
1.329414963722229,
2.265439987182617,
34.055110931396484
],
[
1.3720099925994873,
-2.1430470943450928,
9.261068344116211
],
[
1.3517669439315796,
-2.055290937423706,
34.049659729003906
],
[
2.542102098464966,
0.08697500079870224,
9.33736515045166
],
[
2.477375030517578,
-0.012160999700427055,
34.037696838378906
],
[
1.301265001296997,
-0.7318810224533081,
7.232925891876221
],
[
1.3454149961471558,
-0.7491480112075806,
31.963420867919922
],
[
2.551496982574463,
1.4203460216522217,
7.279280185699463
],
[
2.661545991897583,
1.516556978225708,
31.908084869384766
],
[
2.6429829597473145,
-2.8866209983825684,
7.162932872772217
],
[
2.6174509525299072,
-2.880034923553467,
31.964059829711914
],
[
3.8431169986724854,
-0.7268440127372742,
7.234694957733154
],
[
3.80239200592041,
-0.5889559984207153,
31.99402618408203
],
[
1.3913999795913696,
0.7515149712562561,
11.276026725769043
],
[
1.3647799491882324,
0.7480459809303284,
36.15522766113281
],
[
2.5235860347747803,
2.885525941848755,
11.402811050415039
],
[
2.6807548999786377,
2.858336925506592,
36.13837814331055
],
[
2.534688949584961,
-1.432405948638916,
11.361503601074219
],
[
2.5414578914642334,
-1.3728950023651123,
36.17096710205078
],
[
3.843998908996582,
0.7524200081825256,
11.361820220947266
],
[
3.798764944076538,
0.7900689840316772,
36.08742141723633
],
[
2.3448100090026855,
-3.872138023376465,
15.509881973266602
],
[
0.14987699687480927,
0.1067039966583252,
40.20155334472656
],
[
1.3544429540634155,
2.2141549587249756,
15.527178764343262
],
[
1.3509600162506104,
2.2229740619659424,
40.264984130859375
],
[
1.3472900390625,
-2.067918062210083,
15.534892082214355
],
[
1.341912031173706,
-2.0601940155029297,
40.319671630859375
],
[
2.5742270946502686,
0.025185000151395798,
15.569360733032227
],
[
2.581928014755249,
0.09586399793624878,
40.2264518737793
],
[
1.3771209716796875,
-0.6485779881477356,
13.499734878540039
],
[
1.33890700340271,
-0.7095080018043518,
38.17970275878906
],
[
2.5750880241394043,
1.5107640027999878,
13.563032150268555
],
[
2.5703508853912354,
1.3937760591506958,
38.22676086425781
],
[
2.61332106590271,
-2.8705780506134033,
13.447758674621582
],
[
2.619399070739746,
-2.8151769638061523,
38.2124137878418
],
[
3.8424830436706543,
-0.6789559721946716,
13.42385482788086
],
[
3.779526948928833,
-0.77121502161026,
38.19640350341797
],
[
1.3792879581451416,
0.8405889868736267,
17.571081161499023
],
[
1.3489090204238892,
0.7336620092391968,
42.3044319152832
],
[
2.529578924179077,
2.901779890060425,
17.701602935791016
],
[
2.60417103767395,
2.9015700817108154,
42.34834671020508
],
[
2.675139904022217,
-1.367040991783142,
17.652587890625
],
[
2.5659921169281006,
-1.3871010541915894,
42.48961639404297
],
[
3.8589529991149902,
0.8174880146980286,
17.7160587310791
],
[
3.7465760707855225,
0.8398889899253845,
42.42477035522461
]
] |
[
true,
true,
true
] |
Cu48
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 48
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_5_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1070/MD_1930707603777017050011070.json
| null |
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
{"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"}
|
PO_1000024497603772800824364
|
10000244976037728008243648778592954290519809658497252307783674803935747679151151636507669274462434709467152175441552081889777427813706273494333201593590011
| 2025-04-16T21:44:51
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -57.576054
|
[
[
-0.9391832947731018,
-0.15892767906188965,
0.0468333400785923
],
[
-1.2467224597930908,
-0.0506330206990242,
-0.16042132675647736
],
[
-1.1470810174942017,
0.2839653193950653,
-0.13270388543605804
],
[
-1.2144612073898315,
0.09645531326532364,
-0.11332634836435318
],
[
0.15238532423973083,
0.24033904075622559,
0.1252942830324173
],
[
0.15863588452339172,
0.0038893900346010923,
-0.0070936898700892925
],
[
0.35592612624168396,
-0.09636180847883224,
-0.015704240649938583
],
[
0.39229607582092285,
0.1261531114578247,
0.16681280732154846
],
[
-0.08265162259340286,
-0.33534902334213257,
0.10769955068826675
],
[
-0.12652930617332458,
-0.2016070932149887,
-0.09303061664104462
],
[
-0.5411021113395691,
0.15564435720443726,
0.06393250077962875
],
[
-0.2652300298213959,
-0.01749248057603836,
-0.061485130339860916
],
[
1.0664457082748413,
0.11355824768543243,
0.1404643952846527
],
[
1.1087952852249146,
-0.1058824211359024,
-0.07979080826044083
],
[
1.2715033292770386,
0.07932648807764053,
0.22761158645153046
],
[
1.0571026802062988,
-0.13574998080730438,
-0.2132139503955841
]
] |
[
[
22.036720275878906,
-0.0157299991697073,
0.1485549956560135
],
[
-0.0157299991697073,
23.370101928710938,
0.03375900164246559
],
[
0.1485549956560135,
0.03375900164246559,
19.65866470336914
]
] | true
| null | null | null | null | null | 1.294149
| 0.746501
| null |
CO_3791186663322267947707290
|
379118666332226794770729067331966741327467779795394244475521023677936393745899049241079159413395479153746312072958946313739366641050195897355560896844996
|
7806963668432091184081011400708915036718178352119026428237315647541126060450439350289561607550613470122153682535534588159874488584714788087406700735191736
|
[
[
5.346505165100098,
0,
0
],
[
0,
5.875279903411865,
0
],
[
0,
0,
5.504092216491699
]
] |
[
[
0.3361459970474243,
0.07792499661445618,
0.0781479999423027
],
[
0.3707349896430969,
0.05490199849009514,
2.780003070831299
],
[
0.3244380056858063,
2.949181079864502,
0.039069000631570816
],
[
0.3327910006046295,
2.9803569316864014,
2.834182024002075
],
[
2.887068033218384,
0.030525000765919685,
0.05819899961352348
],
[
2.901505947113037,
0.0374470017850399,
2.7740321159362793
],
[
2.904099941253662,
2.9952330589294434,
0.00684700021520257
],
[
2.908690929412842,
2.988115072250366,
2.818974018096924
],
[
1.6227469444274902,
1.5762989521026611,
1.4190750122070312
],
[
1.619940996170044,
1.513308048248291,
4.180315971374512
],
[
1.6334799528121948,
4.405211925506592,
1.411882996559143
],
[
1.6037299633026123,
4.469823837280273,
4.1877970695495605
],
[
4.169581890106201,
1.517029047012329,
1.4099949598312378
],
[
4.17277717590332,
1.4916210174560547,
4.176506996154785
],
[
4.1772260665893555,
4.42690896987915,
1.3964829444885254
],
[
4.202552795410156,
4.500523090362549,
4.195312023162842
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_1_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0125/MD_9023465436536084198450125.json
| null |
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
{"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"}
|
PO_1000479394438619758759666
|
10004793944386197587596665162390245788704752049629044854450978834429802753739429606068627340546773428980996551472455041825119891619394060861598617605728338
| 2025-04-16T21:37:17
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -35.454247
|
[
[
1.170413851737976,
-2.261040210723877,
1.8699719905853271
],
[
-2.443096160888672,
1.779880166053772,
2.9998364448547363
],
[
0.32997390627861023,
1.2546688318252563,
-0.4750298261642456
],
[
-1.4609919786453247,
-1.9399343729019165,
-2.5423336029052734
],
[
-0.4033472239971161,
1.5472089052200317,
2.715541124343872
],
[
1.491973638534546,
-0.092293381690979,
-0.175911545753479
],
[
-0.20093640685081482,
-0.9620240330696106,
3.457131862640381
],
[
-2.5219380855560303,
0.34067752957344055,
-1.7253189086914062
],
[
2.338261365890503,
2.2648544311523438,
-0.35669493675231934
],
[
-1.0323264598846436,
4.277159690856934,
1.9208108186721802
],
[
1.220666766166687,
0.2858295142650604,
-0.26346200704574585
],
[
-2.237362861633301,
-5.271090507507324,
-2.693361282348633
],
[
0.6337014436721802,
-3.63874888420105,
-0.6212515830993652
],
[
0.7984203100204468,
2.546452045440674,
-2.6905620098114014
],
[
-0.31701645255088806,
3.2001187801361084,
-0.8269203305244446
],
[
2.6372270584106445,
-3.330329656600952,
-0.5922313332557678
]
] |
[
[
100.93509674072266,
0.3625290095806122,
-2.0763840675354004
],
[
0.3625290095806122,
149.07077026367188,
-2.937614917755127
],
[
-2.0763840675354004,
-2.937614917755127,
119.66986083984375
]
] | true
| null | null | null | null | null | 6.328063
| 3.404346
| null |
CO_5148202800134003732195520
|
5148202800134003732195520600690868145856371022100495797418189778816621136411917172145757826753930051080167582500922878619945904799568639625323846486179490
|
6163236114086703293986577351149011449209678436936850011052082358608295034340668447764281902083363301759357561890730125499206286266697974760995824585672840
|
[
[
5.875279903411865,
0,
0
],
[
0,
4.112696170806885,
0
],
[
0,
0,
5.504092216491699
]
] |
[
[
5.23965311050415,
1.1749730110168457,
0.005086999852210283
],
[
0.33473700284957886,
0.2818230092525482,
2.2897050380706787
],
[
5.72210693359375,
3.0835158824920654,
0.5915060043334961
],
[
0.4604490101337433,
2.423996925354004,
2.693202018737793
],
[
3.2598559856414795,
0.18181100487709045,
5.107493877410889
],
[
2.3247148990631104,
1.062419056892395,
2.872189998626709
],
[
3.321091890335083,
2.249070882797241,
5.054222106933594
],
[
2.915782928466797,
3.1540040969848633,
3.264641046524048
],
[
1.4787689447402954,
1.1506149768829346,
0.8912929892539978
],
[
1.2525759935379028,
2.050234079360962,
4.484890937805176
],
[
1.9790780544281006,
3.1999950408935547,
1.2104129791259766
],
[
1.206238031387329,
0.09456600248813629,
4.603462219238281
],
[
3.9508650302886963,
2.155900001525879,
1.6300380229949951
],
[
4.500099182128906,
1.2738120555877686,
3.548542022705078
],
[
4.108023166656494,
0.012990999966859818,
1.7223880290985107
],
[
4.9481940269470215,
3.4765610694885254,
4.063669204711914
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter3_3_mp-1010136_elastic_B222_dist03_3_1400_3"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5331/MD_7387864771096776423525331.json
| null |
{"materials-project-id": "mp-1010136", "temperature": 1400, "hash": "7387864771096776423525331969947173836370531439356705138547611955035833291778089119326798841006726160282031549599042637935840019616218618576748291532537088", "id": "MD_7387864771096776423525331"}
|
{"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"}
|
PO_1000654112693575995563802
|
10006541126935759955638027737448738525063405042822596395104588560199098813661200001870447247478573400748416662160527116180250383262276182737616851399564267
| 2025-04-16T22:04:30
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -37.897923
|
[
[
0.5841510891914368,
0.22160641849040985,
-0.33991342782974243
],
[
-0.2917574346065521,
1.161328911781311,
-0.33895352482795715
],
[
0.5395159125328064,
-0.33236008882522583,
-0.17182612419128418
],
[
-0.3336954414844513,
-0.7113401293754578,
0.678584098815918
],
[
0.27951595187187195,
0.8203127980232239,
0.44515958428382874
],
[
-0.6578710675239563,
-1.7225186824798584,
-0.32743409276008606
],
[
-0.7826592326164246,
-1.111594557762146,
-0.14328590035438538
],
[
1.4311727285385132,
0.9549471139907837,
-0.658599317073822
],
[
0.7073047757148743,
0.10663405805826187,
0.08901243656873703
],
[
0.5807121992111206,
2.58939266204834,
0.40707919001579285
],
[
0.7554476261138916,
1.022171974182129,
-0.6781857013702393
],
[
-1.4776861667633057,
-2.3210582733154297,
0.9398271441459656
],
[
-0.6957482695579529,
0.5825515389442444,
1.1479289531707764
],
[
-0.6875566244125366,
0.6754966378211975,
-0.4919249713420868
],
[
-0.821410596370697,
-0.30140143632888794,
0.6442012190818787
],
[
0.870380163192749,
-1.6361745595932007,
-1.2032777070999146
]
] |
[
[
117.6983871459961,
-0.30550500750541687,
0.3156610131263733
],
[
-0.30550500750541687,
119.18760681152344,
-0.18879500031471252
],
[
0.3156610131263733,
-0.18879500031471252,
116.05240631103516
]
] | true
| null | null | null | null | null | 2.907601
| 1.456384
| null |
CO_2248310703193170064569327
|
2248310703193170064569327831564847475064851002843758560847891203428120744056575377713730122447534859612963327957394644922123354654041760148163134876647874
|
6128191343270853281006871536884191208676490696766117125770560683815411711925187745622824899061164345520306612961474836707138350141779062091731733361585534
|
[
[
5.745307922363281,
0,
0
],
[
0,
4.021716117858887,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
5.0146379470825195,
0.5196210145950317,
5.599451065063477
],
[
0.13626499474048615,
0.4219760000705719,
3.6113710403442383
],
[
5.611363887786865,
2.554563045501709,
5.045712947845459
],
[
0.716159999370575,
2.47353196144104,
3.0375709533691406
],
[
3.0323638916015625,
0.5384939908981323,
0.7244319915771484
],
[
2.136535882949829,
0.5994679927825928,
2.686950922012329
],
[
3.6331961154937744,
2.5964720249176025,
0.16326700150966644
],
[
2.6494030952453613,
2.559422016143799,
2.161365032196045
],
[
1.2458549737930298,
1.685439944267273,
0.689848005771637
],
[
2.1801791191101074,
1.7446800470352173,
4.470651149749756
],
[
0.689860999584198,
3.6743879318237305,
1.287081003189087
],
[
1.6366679668426514,
3.8304879665374756,
5.010007858276367
],
[
5.046403884887695,
1.724884033203125,
1.5691510438919067
],
[
4.214138031005859,
1.861314058303833,
3.5893819332122803
],
[
4.462965965270996,
3.759553909301758,
2.142327070236206
],
[
3.5564661026000977,
3.927544116973877,
4.17388916015625
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter3_4_mp-998890_elastic_B222_dist03_3_350_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1519/MD_5096852878689515016501519.json
| null |
{"materials-project-id": "mp-998890", "temperature": 350, "hash": "5096852878689515016501519137647041277318562615957346898746705246862001292625955660385283619557475362347468767434788720605015326195582311326854336345634479", "id": "MD_5096852878689515016501519"}
|
{"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"}
|
PO_1000859028178286985921414
|
10008590281782869859214147762260262251521078883513468838260207331907872939609535010185673178774463098710307521878182117418711503762307393412420986533880677
| 2025-04-16T20:29:44
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -151.837112
|
[
[
4.351287841796875,
-0.08981066197156906,
-0.15060153603553772
],
[
2.6748859882354736,
0.3346611261367798,
0.3991060256958008
],
[
0.006155939772725105,
0.38259369134902954,
0.6171724200248718
],
[
-0.10178881883621216,
0.3132729232311249,
0.39220675826072693
],
[
-0.02117270976305008,
-0.3464978337287903,
-0.5665571093559265
],
[
0.14390431344509125,
-0.6429122090339661,
-0.7773187756538391
],
[
-4.004433631896973,
-0.18583403527736664,
-0.2431270331144333
],
[
-2.2453932762145996,
0.16850988566875458,
-0.302310973405838
],
[
3.8847391605377197,
-0.10396479070186615,
0.2751709520816803
],
[
2.8686819076538086,
-0.11798854172229767,
0.019231369718909264
],
[
0.09844925999641418,
0.4240242838859558,
0.33316704630851746
],
[
0.1188935711979866,
0.31693777441978455,
0.4391072690486908
],
[
-0.17982780933380127,
0.003227910026907921,
-0.09756363183259964
],
[
-0.20225399732589722,
0.039522331207990646,
0.11626899987459183
],
[
-3.9854676723480225,
-0.4525811970233917,
-0.24428443610668182
],
[
-3.0972900390625,
-0.5425886511802673,
-0.5123105049133301
],
[
1.6963473558425903,
0.19755323231220245,
0.14641670882701874
],
[
1.8737156391143799,
0.17878900468349457,
0.0938771590590477
],
[
-0.07990892976522446,
0.5153353810310364,
0.4920154809951782
],
[
-0.25703635811805725,
0.5317475199699402,
0.9046791195869446
],
[
0.17445608973503113,
-0.32098886370658875,
-0.2533054053783417
],
[
0.19961045682430267,
-0.5163482427597046,
-0.30487725138664246
],
[
-1.8856569528579712,
0.47434449195861816,
0.6459100246429443
],
[
-1.914888858795166,
0.2772037088871002,
0.3963032066822052
],
[
4.081361293792725,
0.2247752994298935,
0.07948602735996246
],
[
3.1722099781036377,
0.09290123730897903,
0.15739521384239197
],
[
0.1192769780755043,
0.168697327375412,
0.4444395899772644
],
[
0.17486989498138428,
0.3467646837234497,
0.8745778203010559
],
[
-0.2423221319913864,
-0.6924131512641907,
-0.10634598881006241
],
[
0.14933614432811737,
-0.34278401732444763,
-0.4933578372001648
],
[
-3.4794702529907227,
0.29772722721099854,
-0.09006989002227783
],
[
-2.729853630065918,
-0.22440625727176666,
0.21916623413562775
],
[
2.3941426277160645,
-0.00026560999685898423,
-0.19806839525699615
],
[
2.009155511856079,
-0.009120210073888302,
0.07374872267246246
],
[
-0.09269124269485474,
0.3143766522407532,
0.6612253785133362
],
[
0.03195206820964813,
0.600070059299469,
0.30818071961402893
],
[
0.018200840801000595,
-0.545427143573761,
-0.6785691380500793
],
[
-0.2806214690208435,
-0.6433835625648499,
-0.9636059999465942
],
[
-2.70986270904541,
-0.5200496912002563,
-0.7563955783843994
],
[
-2.26017427444458,
-0.3444680869579315,
-0.5398769378662109
],
[
2.3155620098114014,
0.028583040460944176,
-0.20549823343753815
],
[
2.3468143939971924,
-0.035619091242551804,
-0.20231673121452332
],
[
0.18290351331233978,
0.02279319055378437,
-0.14603352546691895
],
[
-0.1491549164056778,
0.02372807078063488,
0.2529420554637909
],
[
-0.05726873129606247,
-0.32561472058296204,
-0.3561287820339203
],
[
-0.016571469604969025,
-0.13313880562782288,
-0.6829548478126526
],
[
-2.5859291553497314,
0.536058247089386,
0.3868800699710846
],
[
-2.5118608474731445,
0.3251444101333618,
0.15049967169761658
]
] |
[
[
47.899452209472656,
-0.33931100368499756,
0.42085498571395874
],
[
-0.33931198716163635,
-35.29490661621094,
1.780243992805481
],
[
0.42085498571395874,
1.7802449464797974,
-8.249388694763184
]
] | true
| null | null | null | null | null | 4.354819
| 1.735705
| null |
CO_7867380131724984088885086
|
7867380131724984088885086304428345333525934944719425212329758737627206656691162284925356551209648221315969633710290860452193112678032060715407662005198122
|
4343315757135659710127324896254711565431144628914317968849992424315068199808848157696891969073644026821039927658049527998275381917440581439981598132616175
|
[
[
2.311945915222168,
-5.720582008361816,
0
],
[
2.311945915222168,
5.720582008361816,
0
],
[
0,
0,
49.487884521484375
]
] |
[
[
0.0312890000641346,
0.04631299898028374,
9.309239387512207
],
[
0.041533999145030975,
0.018093999475240707,
34.022735595703125
],
[
1.3356189727783203,
2.2241790294647217,
9.274651527404785
],
[
1.3121320009231567,
2.269808053970337,
34.053375244140625
],
[
1.325814962387085,
-2.1598989963531494,
9.322344779968262
],
[
1.2948909997940063,
-2.1029739379882812,
34.06029510498047
],
[
2.6274800300598145,
0.06382299959659576,
9.319472312927246
],
[
2.54453706741333,
0.045635998249053955,
34.09601593017578
],
[
1.2809200286865234,
-0.686834990978241,
7.212060928344727
],
[
1.2980010509490967,
-0.678928017616272,
31.977230072021484
],
[
2.5999538898468018,
1.4777029752731323,
7.245811939239502
],
[
2.5732100009918213,
1.5228209495544434,
31.992830276489258
],
[
2.5990869998931885,
-2.902479887008667,
7.224549770355225
],
[
2.6080589294433594,
-2.928473949432373,
31.92311668395996
],
[
3.869771957397461,
-0.6689590215682983,
7.206418991088867
],
[
3.828566074371338,
-0.6444090008735657,
31.99629783630371
],
[
1.3458080291748047,
0.7266250252723694,
11.3812837600708
],
[
1.304110050201416,
0.7864279747009277,
36.16382598876953
],
[
2.544236898422241,
2.9584569931030273,
11.414176940917969
],
[
2.6195709705352783,
2.9353580474853516,
36.09804153442383
],
[
2.5621609687805176,
-1.4724470376968384,
11.374080657958984
],
[
2.575186014175415,
-1.4373509883880615,
36.106868743896484
],
[
3.8215219974517822,
0.7629050016403198,
11.376578330993652
],
[
3.795006036758423,
0.7701420187950134,
36.110694885253906
],
[
2.315821886062622,
-5.6851911544799805,
15.542062759399414
],
[
0.03316299989819527,
0.06900700181722641,
40.239601135253906
],
[
1.2783470153808594,
2.2799549102783203,
15.575859069824219
],
[
1.2958680391311646,
2.23523211479187,
40.23331069946289
],
[
1.3209799528121948,
-2.1043500900268555,
15.516654014587402
],
[
1.2941980361938477,
-2.122081995010376,
40.27614974975586
],
[
2.581242084503174,
-0.0029219998978078365,
15.585436820983887
],
[
2.5682530403137207,
0.06785699725151062,
40.28543472290039
],
[
1.354086995124817,
-0.6712290048599243,
13.475607872009277
],
[
1.3694950342178345,
-0.7138680219650269,
38.159576416015625
],
[
2.62861704826355,
1.5298819541931152,
13.449784278869629
],
[
2.6453020572662354,
1.4789789915084839,
38.219276428222656
],
[
2.5709269046783447,
-2.863234043121338,
13.470574378967285
],
[
2.636970043182373,
-2.837878942489624,
38.224693298339844
],
[
3.8749330043792725,
-0.6880149841308594,
13.473128318786621
],
[
3.8724169731140137,
-0.7172629833221436,
38.18441390991211
],
[
1.3505810499191284,
0.7720670104026794,
17.651784896850586
],
[
1.3209890127182007,
0.795753002166748,
42.36811828613281
],
[
2.519524097442627,
3.021136999130249,
17.654109954833984
],
[
2.561677932739258,
3.0148160457611084,
42.31260681152344
],
[
2.6219449043273926,
-1.4557470083236694,
17.60546112060547
],
[
2.5908889770507812,
-1.4566279649734497,
42.43510437011719
],
[
3.8553919792175293,
0.7529950141906738,
17.614748001098633
],
[
3.8254690170288086,
0.7946720123291016,
42.347442626953125
]
] |
[
true,
true,
true
] |
Cu48
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 48
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_6_mp-1120774_elastic_B222_dist03_2_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1070/MD_1930707603777017050011070.json
| null |
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
{"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"}
|
PO_4939677610745069858220267
|
4939677610745069858220267240632190786177146367938767572418439796695851981172298063402237805334629437055443968959833071265866760215030212988776535146986009
| 2025-04-16T21:52:07
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -56.035389
|
[
[
-0.2482636719942093,
-0.5570129752159119,
0.175501748919487
],
[
-0.2852241098880768,
-0.2592508792877197,
-0.022674789652228355
],
[
-0.476301372051239,
0.36987313628196716,
0.30289706587791443
],
[
-0.8822505474090576,
-0.0002368300047237426,
-0.5815215110778809
],
[
0.04576832056045532,
-0.8999840617179871,
0.26924416422843933
],
[
-0.47180578112602234,
-1.5281226634979248,
-0.1080031469464302
],
[
0.0788692906498909,
0.38756078481674194,
-0.1940583884716034
],
[
0.830977201461792,
0.6033151745796204,
-0.3420587480068207
],
[
0.19058385491371155,
-0.4665887951850891,
0.20789384841918945
],
[
-0.47056227922439575,
0.4904046952724457,
-0.010091249831020832
],
[
-0.26611122488975525,
0.9449431896209717,
-0.24040481448173523
],
[
-0.606189489364624,
0.8085598945617676,
0.10886450856924057
],
[
0.6433407068252563,
0.11336368322372437,
0.04819127917289734
],
[
0.9211850166320801,
-0.2420656383037567,
0.451099693775177
],
[
0.25369176268577576,
0.1412671059370041,
0.031974829733371735
],
[
0.744897186756134,
0.08954458683729172,
-0.1011800616979599
]
] |
[
[
-9.812192916870117,
1.2019490003585815,
0.36577698588371277
],
[
1.2019490003585815,
-12.081968307495117,
-1.7897980213165283
],
[
0.36577698588371277,
-1.7897980213165283,
-11.91102409362793
]
] | true
| null | null | null | null | null | 1.602942
| 0.801794
| null |
CO_5402987359768299911108178
|
5402987359768299911108178559786310654690024980987815759025816441541235774947525147639235666601548582807310972473137170573427009440007764600089439814655093
|
860382385415475663052072281468616173968527378279213723016682578583439380319800057557933448211213528208773478486774654559755938434969471290461451513066878
|
[
[
5.346505165100098,
0,
0
],
[
0,
7.637864112854004,
0
],
[
0,
0,
5.504092216491699
]
] |
[
[
0.24083100259304047,
7.198298931121826,
5.494358062744141
],
[
0.38963499665260315,
7.098194122314453,
2.728912115097046
],
[
0.2933410108089447,
3.151794910430908,
5.440920829772949
],
[
0.288006991147995,
3.1521079540252686,
2.997119903564453
],
[
2.957508087158203,
7.382468223571777,
5.490725040435791
],
[
3.0500528812408447,
0.020642999559640884,
2.696587085723877
],
[
2.9177560806274414,
3.0791280269622803,
0.04025200009346008
],
[
2.7286319732666016,
2.8729441165924072,
2.908658981323242
],
[
1.423617959022522,
1.456091046333313,
1.3174500465393066
],
[
1.5298269987106323,
1.1868679523468018,
4.201084136962891
],
[
1.6356279850006104,
4.578499794006348,
1.5303640365600586
],
[
1.7254259586334229,
4.815417766571045,
4.160168170928955
],
[
4.233493804931641,
1.4826740026474,
1.3106839656829834
],
[
4.205711841583252,
1.448119044303894,
4.154791831970215
],
[
4.188605785369873,
4.921593189239502,
1.495790958404541
],
[
4.094735145568848,
5.179972171783447,
4.321105003356934
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_2_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0125/MD_9023465436536084198450125.json
| null |
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
{"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"}
|
PO_4924032303340857455259997
|
4924032303340857455259997895620636530771340952432758505855052455699191613247372216535426448371899483435685248129143126358422324315179421323440416788892857
| 2025-04-16T16:33:06
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -42.895264
|
[
[
-0.18964673578739166,
0.44456806778907776,
-1.0639303922653198
],
[
-2.066075325012207,
-2.625103235244751,
1.3135277032852173
],
[
-3.9593894481658936,
2.1653335094451904,
-1.3140220642089844
],
[
-4.3679070472717285,
3.3700451850891113,
1.4680594205856323
],
[
1.6984586715698242,
-2.4907236099243164,
-1.8507883548736572
],
[
3.584785223007202,
-4.126210689544678,
0.46794554591178894
],
[
2.263784170150757,
2.5435383319854736,
-4.105029106140137
],
[
0.4028934836387634,
1.876231074333191,
4.197400093078613
],
[
-2.7584288120269775,
-3.259089231491089,
-2.1918604373931885
],
[
-2.5263514518737793,
-3.686708688735962,
3.8259403705596924
],
[
-2.6638376712799072,
3.839240312576294,
-0.9561771750450134
],
[
-0.7070539593696594,
2.8450281620025635,
1.4981640577316284
],
[
2.9694950580596924,
-5.058987617492676,
-2.1877901554107666
],
[
3.1096768379211426,
-1.206795573234558,
1.5541508197784424
],
[
4.428381443023682,
4.184676170349121,
-1.7806438207626343
],
[
0.7840096354484558,
1.1870431900024414,
1.1253105401992798
]
] |
[
[
92.34325408935547,
-1.869871973991394,
-2.1530768871307373
],
[
-1.869871973991394,
90.52063751220703,
-0.7971979975700378
],
[
-2.1530768871307373,
-0.7971979975700378,
96.06712341308594
]
] | true
| null | null | null | null | null | 6.347659
| 4.436636
| null |
CO_7175516226984668732022415
|
717551622698466873202241526716497052472641964647507834490873230139127093878634904276272345783575617708671014161976130214355422589860206515401963320693663
|
11372476640058623354162965324512404673705292228010480140257248332982916008118947127719380673104644182836188899842293747183115486556016526361363485176712792
|
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
5.008724212646484
]
] |
[
[
0.2324019968509674,
0.15858599543571472,
0.3102479875087738
],
[
0.3356660008430481,
0.3542670011520386,
2.714664936065674
],
[
0.4280939996242523,
2.7830710411071777,
0.24187900125980377
],
[
0.37375301122665405,
2.848026990890503,
2.7138280868530273
],
[
2.78635311126709,
0.39320701360702515,
0.3388870060443878
],
[
2.7574779987335205,
0.3848229944705963,
2.714246988296509
],
[
2.836745023727417,
2.766555070877075,
0.3624649941921234
],
[
2.931938886642456,
2.854624032974243,
2.6215009689331055
],
[
1.6052199602127075,
1.6649960279464722,
1.5683130025863647
],
[
1.7230219841003418,
1.7684420347213745,
3.863770008087158
],
[
1.6876440048217773,
4.1265549659729,
1.5235999822616577
],
[
1.7017290592193604,
4.124884128570557,
3.9381558895111084
],
[
4.259477138519287,
1.7754809856414795,
1.5619070529937744
],
[
4.120429039001465,
1.6288399696350098,
3.9533538818359375
],
[
4.056575775146484,
4.136449813842773,
1.5370800495147705
],
[
4.183279037475586,
4.168549060821533,
3.949834108352661
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_5_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0125/MD_9023465436536084198450125.json
| null |
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
{"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"}
|
PO_4924193775422973573326564
|
4924193775422973573326564666972965580939584513337291636379270561403002902644463960487574327020574069669899451745290720549493975587533828125981432021491594
| 2025-04-16T15:14:02
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -112.267906
|
[
[
0.51934814453125,
-0.9205420613288879,
-0.6708906888961792
],
[
-0.47035855054855347,
0.2528972625732422,
0.12411901354789734
],
[
-0.16226214170455933,
0.48955726623535156,
0.555669367313385
],
[
0.13681618869304657,
0.7217824459075928,
-0.5494963526725769
],
[
0.9585687518119812,
-0.1888451874256134,
0.2750319242477417
],
[
-0.5627709627151489,
-0.5291160941123962,
0.6545114517211914
],
[
-0.6852900385856628,
0.3119417428970337,
-0.025855349376797676
],
[
-0.38934582471847534,
0.34002485871315,
-0.5115969777107239
],
[
-0.5311300754547119,
0.4991667568683624,
0.32291075587272644
],
[
-1.7933642864227295,
-0.3801657259464264,
-0.5123565196990967
],
[
-0.15012222528457642,
-1.21361243724823,
0.11221755295991898
],
[
0.8148387670516968,
-0.06348791718482971,
0.8446987867355347
],
[
-1.5452775955200195,
-0.21745869517326355,
-0.7594074010848999
],
[
-0.4178084433078766,
0.18125231564044952,
0.22342239320278168
],
[
-0.024146169424057007,
1.006378412246704,
0.7924449443817139
],
[
0.38314682245254517,
0.4387266933917999,
-0.11632370948791504
],
[
0.9135960340499878,
0.5935243964195251,
-0.3764922618865967
],
[
0.2394089251756668,
-0.6204035878181458,
0.15114496648311615
],
[
-0.17473962903022766,
-0.22965270280838013,
-0.237702414393425
],
[
-0.2935027480125427,
0.02037617936730385,
-0.14719465374946594
],
[
-0.6115376353263855,
0.7812570333480835,
0.4379161298274994
],
[
0.2398272454738617,
-0.124338798224926,
-0.020387880504131317
],
[
1.6023075580596924,
0.09501393884420395,
-0.4004117548465729
],
[
-0.7460383772850037,
-0.4062598645687103,
-0.9529131054878235
],
[
0.6567303538322449,
0.7068150043487549,
0.36938610672950745
],
[
-0.11720845103263855,
-0.6027024388313293,
0.18878188729286194
],
[
-0.03038863092660904,
-0.5176273584365845,
-0.05815691128373146
],
[
0.6403035521507263,
0.2307504564523697,
1.1595968008041382
],
[
0.8404659032821655,
-0.219106525182724,
-0.11715751886367798
],
[
-0.002109440043568611,
-0.17559516429901123,
-0.125490203499794
],
[
0.7637849450111389,
-0.2574307918548584,
-0.6296463012695312
]
] |
[
[
7.381093978881836,
-0.4434039890766144,
2.8031859397888184
],
[
-0.4434039890766144,
2.9438788890838623,
-0.3905009925365448
],
[
2.8031859397888184,
-0.3905009925365448,
4.1211161613464355
]
] | true
| null | null | null | null | null | 1.903468
| 0.925367
| null |
CO_7202367126264169752010530
|
7202367126264169752010530249159616486087875826589604805949245663985007753362500767325835839471922195102856954551537050197202771244664032568586513480237464
|
10311896227616416985744462223317336274249856155687290901550984213777240965300890075928157991581626316626374564758453681249601364281855177623636677940911855
|
[
[
7.242524147033691,
0,
0
],
[
0,
7.242524147033691,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
7.192166805267334,
0.3003619909286499,
3.8360490798950195
],
[
0.16143199801445007,
3.690124988555908,
0.05320800095796585
],
[
0.08532500267028809,
3.6183700561523438,
3.6159629821777344
],
[
3.7604339122772217,
7.089522838592529,
0.15145599842071533
],
[
3.5201680660247803,
0.20162799954414368,
3.684356927871704
],
[
3.8196799755096436,
3.9756979942321777,
0.038109999150037766
],
[
3.731215000152588,
3.59838604927063,
3.6478939056396484
],
[
0.119889996945858,
1.8268849849700928,
1.8706820011138916
],
[
0.19066700339317322,
1.9273710250854492,
5.53407621383667
],
[
0.31516799330711365,
5.650156021118164,
2.0604360103607178
],
[
0.1032710000872612,
5.671665191650391,
5.483035087585449
],
[
3.7076148986816406,
1.9210200309753418,
1.6924779415130615
],
[
3.867722988128662,
1.8561060428619385,
5.74525785446167
],
[
3.8178060054779053,
5.50560998916626,
1.9577549695968628
],
[
3.65316104888916,
5.415128231048584,
5.321698188781738
],
[
1.8857439756393433,
0.08869799971580505,
1.8083930015563965
],
[
1.749559998512268,
0.12612499296665192,
5.737602233886719
],
[
1.9163899421691895,
3.8830950260162354,
1.8942680358886719
],
[
1.935987949371338,
3.719701051712036,
5.5061821937561035
],
[
5.582777976989746,
0.10657300055027008,
1.9762729406356812
],
[
5.498167037963867,
7.156517028808594,
5.474499225616455
],
[
5.561910152435303,
3.696829080581665,
1.8386000394821167
],
[
5.37559700012207,
3.722865104675293,
5.572762966156006
],
[
2.010915994644165,
2.0634610652923584,
0.19953800737857819
],
[
1.8040599822998047,
1.8293490409851074,
3.612344980239868
],
[
1.842872977256775,
5.592360973358154,
0.04626600071787834
],
[
1.876204013824463,
5.6942291259765625,
3.7863121032714844
],
[
5.627222061157227,
1.6996630430221558,
7.185685157775879
],
[
5.335166931152344,
1.9120919704437256,
3.742058038711548
],
[
5.783483982086182,
5.636439800262451,
0.20003299415111542
],
[
5.455495834350586,
5.509174823760986,
3.751918077468872
]
] |
[
true,
true,
true
] |
Cu31
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 31
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_0_mp-30_vacancies_Vac_0_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1936/MD_7876487181888821678431936.json
| null |
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
{"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"}
|
PO_4917412408622167253569744
|
491741240862216725356974429278684224815102021765863564759305338822940611059739059177662428325602564766661624272580681737804164839623869262899026529061009
| 2025-04-16T21:29:37
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -56.350349
|
[
[
-0.21570360660552979,
-0.5000231266021729,
0.022836189717054367
],
[
-0.1629357486963272,
-0.42093372344970703,
0.05498022958636284
],
[
-0.44665658473968506,
0.3422481417655945,
0.0845622569322586
],
[
-0.37516969442367554,
0.22118325531482697,
-0.12562449276447296
],
[
0.14285394549369812,
-0.8058483004570007,
0.0992540493607521
],
[
0.007899169810116291,
-0.9366248250007629,
0.048775751143693924
],
[
0.21798762679100037,
0.34161949157714844,
0.05534990876913071
],
[
0.23155464231967926,
0.3981863856315613,
-0.0687108263373375
],
[
-0.08901093900203705,
-0.2380816787481308,
0.057508401572704315
],
[
-0.1791447103023529,
-0.3099828064441681,
-0.07869835942983627
],
[
-0.1574971228837967,
0.8328844904899597,
-0.07569990307092667
],
[
-0.1649443805217743,
0.938487708568573,
-0.017166079953312874
],
[
0.4054858982563019,
-0.23424841463565826,
-0.10450045764446259
],
[
0.4692991077899933,
-0.4178311228752136,
0.07373782247304916
],
[
0.13865961134433746,
0.3784714341163635,
0.0019573098979890347
],
[
0.17569026350975037,
0.4101921021938324,
-0.03249768167734146
]
] |
[
[
-7.309601783752441,
-0.21780399978160858,
0.007482000160962343
],
[
-0.21780399978160858,
-10.771121978759766,
-0.8483179807662964
],
[
0.007482000160962343,
-0.8483179807662964,
-14.083374977111816
]
] | true
| null | null | null | null | null | 0.953027
| 0.56583
| null |
CO_8436485441366462008461384
|
8436485441366462008461384720378081536713763237454142256079301857073378786871919054174768849550976574387528782016755809198261753562760557193905027768895864
|
2375642601917250682525406342353604118627963122139188243078220330390674239104445172486239836429230055336893311427797476576843603779946809847039989683493678
|
[
[
5.228229999542236,
0,
0
],
[
0,
7.468900203704834,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
0.2586109936237335,
7.1674699783325195,
0.03443500027060509
],
[
0.26791900396347046,
7.146880149841309,
2.8772549629211426
],
[
0.2750200033187866,
3.0030510425567627,
0.015190999954938889
],
[
0.2621130049228668,
3.017683982849121,
2.971096992492676
],
[
2.838874101638794,
7.269269943237305,
0.018703000620007515
],
[
2.8541369438171387,
7.322851181030273,
2.884507894515991
],
[
2.860811948776245,
2.9883310794830322,
0.031076999381184578
],
[
2.84761905670166,
2.9693899154663086,
2.9478139877319336
],
[
1.5184760093688965,
1.4093530178070068,
1.4588210582733154
],
[
1.5325920581817627,
1.3800729513168335,
4.365880012512207
],
[
1.584177017211914,
4.549032211303711,
1.5159189701080322
],
[
1.5919009447097778,
4.590765953063965,
4.368834972381592
],
[
4.13438606262207,
1.4142309427261353,
1.4849239587783813
],
[
4.127127170562744,
1.4019830226898193,
4.343944072723389
],
[
4.1566901206970215,
4.698718070983887,
1.4891339540481567
],
[
4.1444091796875,
4.749564170837402,
4.385249137878418
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_2_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9257/MD_8629312491804937715709257.json
| null |
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
{"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"}
|
PO_4923865762707259523724416
|
4923865762707259523724416622292293509163460872195476750477572682961589669973912375319186506367719887666485653256796697607705669780181861609750822843661901
| 2025-04-16T18:54:02
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -37.083805
|
[
[
2.5332162380218506,
-4.112416744232178,
0.9328464269638062
],
[
-3.2236363887786865,
1.2118215560913086,
1.4780577421188354
],
[
0.8488683104515076,
-1.83164644241333,
-2.1763463020324707
],
[
-0.09496688097715378,
-1.4759888648986816,
-0.1937769651412964
],
[
-0.9865788817405701,
2.216386556625366,
-0.38037875294685364
],
[
-2.7533669471740723,
2.5485732555389404,
-1.3247318267822266
],
[
1.0061668157577515,
-0.47912517189979553,
1.5410288572311401
],
[
3.078383684158325,
-0.18808914721012115,
0.3606799244880676
],
[
1.7768733501434326,
-0.45388153195381165,
1.6606690883636475
],
[
0.09973142296075821,
2.799217700958252,
-2.201512098312378
],
[
1.5476114749908447,
2.854968309402466,
0.8738040328025818
],
[
0.8625562787055969,
-0.31914225220680237,
1.3619017601013184
],
[
-3.741690158843994,
1.9703038930892944,
-0.06965126097202301
],
[
0.13911761343479156,
-1.5418485403060913,
-1.2229244709014893
],
[
-0.8865951895713806,
0.3308914601802826,
0.38867273926734924
],
[
-0.20698392391204834,
-3.53363037109375,
-1.0272661447525024
]
] |
[
[
135.7104034423828,
-31.44409942626953,
1.0267380475997925
],
[
-31.44409942626953,
124.1809310913086,
-0.6336460113525391
],
[
1.0267380475997925,
-0.6336460113525391,
96.90604400634766
]
] | true
| null | null | null | null | null | 4.919284
| 2.907659
| null |
CO_1153025617525566101026400
|
11530256175255661010264000183600046132609942620279515270794781636745722431296522708664427753544718078376483763817394253259186952984602150742490287119161322
|
4683492464561739755041528009434015736847519838486332863165639109615931394285827447049462199644068326228472734317063523738529472352112861155117936324051210
|
[
[
5.875279903411865,
0,
0
],
[
0,
5.875279903411865,
0
],
[
0,
0,
3.8528640270233154
]
] |
[
[
4.319509983062744,
0.8348510265350342,
1.4621260166168213
],
[
0.9450870156288147,
0.13745500147342682,
3.1189470291137695
],
[
1.506767988204956,
2.256127119064331,
3.378459930419922
],
[
5.067529201507568,
2.994252920150757,
1.525899052619934
],
[
2.0654420852661133,
5.705418109893799,
1.295451045036316
],
[
4.572717189788818,
5.039927959442139,
3.1585490703582764
],
[
1.3631759881973267,
3.594369888305664,
1.2242939472198486
],
[
3.5426669120788574,
2.886137008666992,
3.363758087158203
],
[
0.5635370016098022,
1.3963040113449097,
1.3092319965362549
],
[
3.0992109775543213,
0.6053829789161682,
3.4780590534210205
],
[
5.682806015014648,
5.054717063903809,
1.2030620574951172
],
[
2.3291079998016357,
4.465907096862793,
3.0396320819854736
],
[
2.8386900424957275,
2.065821886062622,
1.4853359460830688
],
[
5.227597236633301,
1.6871789693832397,
3.4110360145568848
],
[
3.5936551094055176,
4.349762916564941,
1.1714520454406738
],
[
0.28474000096321106,
3.928617000579834,
3.252120018005371
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter3_3_mp-1010136_elastic_B222_dist03_5_1400_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5331/MD_7387864771096776423525331.json
| null |
{"materials-project-id": "mp-1010136", "temperature": 1400, "hash": "7387864771096776423525331969947173836370531439356705138547611955035833291778089119326798841006726160282031549599042637935840019616218618576748291532537088", "id": "MD_7387864771096776423525331"}
|
{"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"}
|
PO_4902018187750215824239909
|
4902018187750215824239909619387599759215356938978662037747507575792819411261116974605633787409513852669352939319302740747585108996095542596606291078174399
| 2025-04-16T20:03:53
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -137.232651
|
[
[
0.0404655784368515,
0.013282090425491333,
0.09097956866025925
],
[
0.4267389178276062,
-0.17842742800712585,
-1.5912164449691772
],
[
0.025416990742087364,
0.048834189772605896,
0.051099490374326706
],
[
-0.02827576920390129,
0.45947685837745667,
-1.019484043121338
],
[
-0.028813930228352547,
0.0009547100053168833,
0.20494501292705536
],
[
-0.4234357178211212,
-0.15846289694309235,
-1.2921477556228638
],
[
-0.021738270297646523,
-0.02404681034386158,
0.08528009802103043
],
[
0.03843966871500015,
-0.14415961503982544,
-0.9080464839935303
],
[
0.0011485499562695622,
-0.036103930324316025,
0.01685304008424282
],
[
-7.199318885803223,
-7.019506454467773,
-18.3321590423584
],
[
-0.004795659799128771,
0.033781200647354126,
-0.13199782371520996
],
[
7.111092567443848,
7.042250633239746,
18.84232521057129
],
[
0.01651741936802864,
-0.04552865028381348,
-0.10143090784549713
],
[
12.624921798706055,
-6.0898051261901855,
19.041778564453125
],
[
-0.005609060171991587,
0.03336285054683685,
-0.14106610417366028
],
[
-12.515571594238281,
6.078837871551514,
-19.188201904296875
],
[
0.042985230684280396,
-0.02077898010611534,
-0.1472514271736145
],
[
-0.0059071797877550125,
0.13617898523807526,
0.01789047010242939
],
[
-0.033693160861730576,
-0.018537379801273346,
-0.18285198509693146
],
[
0.004750470165163279,
-0.13493099808692932,
0.16949056088924408
],
[
-0.00829819031059742,
0.05286841839551926,
-0.19921931624412537
],
[
0.024406900629401207,
0.1288667470216751,
-0.06950041651725769
],
[
0.04566143825650215,
-0.02608680911362171,
-0.22537167370319366
],
[
-0.013800229877233505,
-0.1274745911359787,
0.020747339352965355
],
[
-0.01738346926867962,
0.042066819965839386,
2.9808413982391357
],
[
-0.05226166173815727,
-0.0511324517428875,
0.3325406312942505
],
[
0.01920505054295063,
-0.015653230249881744,
3.3354651927948
],
[
0.07029222697019577,
0.05045757815241814,
0.30154722929000854
],
[
-0.02188142016530037,
0.015228720381855965,
3.2078752517700195
],
[
0.044639259576797485,
-0.1158580631017685,
0.34226152300834656
],
[
-0.04167189821600914,
-0.004419810138642788,
2.696011781692505
],
[
-0.071677066385746,
0.13086402416229248,
0.13879545032978058
],
[
-0.011442190036177635,
0.013629250228404999,
-0.8142914175987244
],
[
0.05572336167097092,
0.0634976178407669,
-1.1041197776794434
],
[
0.06761609762907028,
-0.0030864900909364223,
-0.8400969505310059
],
[
0.09425971657037735,
0.025014419108629227,
-1.001104712486267
],
[
0.019987860694527626,
-0.03440074995160103,
-0.8739243745803833
],
[
-0.04270869866013527,
-0.054984379559755325,
-1.1536107063293457
],
[
-0.06234987825155258,
0.010118450038135052,
-0.9062803983688354
],
[
-0.10486436635255814,
-0.038452621549367905,
-0.8927374482154846
],
[
-0.11522755026817322,
1.2524980306625366,
0.06713505834341049
],
[
0.0030972498934715986,
0.03555896878242493,
-0.15374889969825745
],
[
0.24691934883594513,
-1.2329590320587158,
-0.017670169472694397
],
[
0.03846985101699829,
-0.007377619855105877,
-0.12750807404518127
],
[
-0.25409555435180664,
-0.11497917026281357,
-4.089264392852783
],
[
-0.011539069935679436,
-0.025154029950499535,
-0.23899534344673157
],
[
0.0996534526348114,
0.07876166701316833,
4.0510077476501465
],
[
-0.047020990401506424,
-0.016051769256591797,
-0.24341602623462677
]
] |
[
[
86.8730239868164,
-1.335737943649292,
25.680789947509766
],
[
-1.335739016532898,
93.83739471435547,
2.9779229164123535
],
[
25.680789947509766,
2.9779229164123535,
174.34791564941406
]
] | true
| null | null | null | null | null | 23.701875
| 2.697416
| null |
CO_1740852579211731683045853
|
1740852579211731683045853622178160592622759233804597829926729253798537637459068903271052429321453326221721454820616467850092646684027772963821222391872349
|
8071591043349197199776121901929487068362117400831530011345423986057953936309003069202851174166355246103651841800048878607499089988930805943264620304608869
|
[
[
5.081200122833252,
0,
0
],
[
-2.540600061416626,
4.400447845458984,
0
],
[
0,
0,
34.641517639160156
]
] |
[
[
2.4814929962158203,
0.04766000062227249,
10.30533218383789
],
[
2.4355080127716064,
0.08010999858379364,
33.815940856933594
],
[
1.2064059972763062,
2.248729944229126,
10.305990219116211
],
[
1.199502944946289,
2.2258260250091553,
33.742950439453125
],
[
5.01946496963501,
0.047442998737096786,
10.295666694641113
],
[
-0.03797600045800209,
0.08147700130939484,
33.78078079223633
],
[
3.7527730464935303,
2.252110004425049,
10.30401611328125
],
[
3.734687089920044,
2.2877840995788574,
33.7486686706543
],
[
3.7488279342651367,
0.7911919951438904,
6.64070987701416
],
[
0.2789120078086853,
3.4828929901123047,
28.860126495361328
],
[
2.4832279682159424,
2.987790107727051,
6.64701509475708
],
[
0.8196970224380493,
4.020122051239014,
30.275510787963867
],
[
1.205245018005371,
0.7930840253829956,
6.647500038146973
],
[
-0.47395700216293335,
3.29119610786438,
26.614906311035156
],
[
-0.06365200132131577,
2.989392042160034,
6.650998115539551
],
[
-1.2918930053710938,
3.684921979904175,
25.352638244628906
],
[
2.4796578884124756,
1.5177539587020874,
12.128549575805664
],
[
2.473297119140625,
1.5327949523925781,
1.0410189628601074
],
[
1.214089035987854,
3.718234062194824,
12.142303466796875
],
[
1.2078089714050293,
3.7314000129699707,
1.0086849927902222
],
[
-0.06001399829983711,
1.5090899467468262,
12.137105941772461
],
[
-0.0763150006532669,
1.5274399518966675,
1.0397549867630005
],
[
-1.3320189714431763,
3.716403007507324,
12.132880210876465
],
[
-1.344290018081665,
3.7366890907287598,
1.0558700561523438
],
[
2.490777015686035,
0.04147300124168396,
15.669918060302734
],
[
2.478074073791504,
0.05833499878644943,
4.792342185974121
],
[
1.218677043914795,
2.2443299293518066,
15.633891105651855
],
[
1.199422001838684,
2.261162042617798,
4.797122955322266
],
[
5.033830165863037,
0.04298900067806244,
15.64334774017334
],
[
5.014639854431152,
0.06348200142383575,
4.790091037750244
],
[
3.7629079818725586,
2.2460498809814453,
15.702827453613281
],
[
3.757020950317383,
2.251115083694458,
4.793797016143799
],
[
3.7503700256347656,
0.7917510271072388,
13.954781532287598
],
[
3.7394659519195557,
0.7858189940452576,
2.9724950790405273
],
[
2.4966959953308105,
2.9730091094970703,
13.94698715209961
],
[
2.467160940170288,
2.9917500019073486,
2.976593017578125
],
[
1.222594976425171,
0.7759529948234558,
13.940855979919434
],
[
1.2064980268478394,
0.8028659820556641,
2.9857800006866455
],
[
-0.06474699825048447,
2.9790639877319336,
13.95322322845459
],
[
-0.05420399829745293,
2.999315023422241,
2.9602010250091553
],
[
1.4157689809799194,
1.4849220514297485,
20.838640213012695
],
[
2.480531930923462,
1.5170849561691284,
8.480589866638184
],
[
1.4201370477676392,
3.3609440326690674,
20.84071922302246
],
[
1.2075719833374023,
3.7201390266418457,
8.474908828735352
],
[
0.14222599565982819,
0.23431000113487244,
20.167322158813477
],
[
-0.061893999576568604,
1.5219650268554688,
8.483534812927246
],
[
2.701353073120117,
0.23711299896240234,
21.486021041870117
],
[
-1.3267829418182373,
3.7229549884796143,
8.484020233154297
]
] |
[
true,
true,
true
] |
Cu48
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 48
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter2_6_mp-1120774_elastic_B222_dist03_5_350_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1804/MD_1327105202556885627441804.json
| null |
{"materials-project-id": "mp-1120774", "temperature": 350, "hash": "13271052025568856274418047904534805382925548483480239112497030271344534601839479558037816225943316000281389815883533874853170975252574282727812263245732133", "id": "MD_1327105202556885627441804"}
|
{"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"}
|
PO_4906251764738538469183903
|
4906251764738538469183903508071605188020891999719461710347744591904339776504852342992048149045776334569598359696603041720667561229544345550132213896658882
| 2025-04-16T18:56:42
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| 14.801023
|
[
[
11.2630033493042,
21.744888305664062,
15.729849815368652
],
[
4.217708587646484,
25.418113708496094,
2.3145058155059814
],
[
12.279500961303711,
-3.049766778945923,
11.28552532196045
],
[
5.935089111328125,
-2.149899482727051,
-0.5821872353553772
],
[
-1.4714049100875854,
21.732017517089844,
8.78899097442627
],
[
-0.5814793705940247,
25.28800392150879,
2.929338216781616
],
[
-1.6035617589950562,
-1.2759720087051392,
4.469793796539307
],
[
0.09401971846818924,
-0.3305608630180359,
-0.6613993048667908
],
[
5.593268871307373,
0.3879532217979431,
0.2567557990550995
],
[
13.84390640258789,
2.594820737838745,
-12.851953506469727
],
[
5.170639514923096,
-26.05046844482422,
-2.542212724685669
],
[
10.798113822937012,
-21.06171989440918,
-15.048102378845215
],
[
0.2859012484550476,
0.6956854462623596,
0.21168850362300873
],
[
-1.7314796447753906,
0.7506452202796936,
-3.907864570617676
],
[
0.9660913348197937,
-24.332714080810547,
-4.303401470184326
],
[
-0.13125410676002502,
-22.60407829284668,
-7.21749210357666
],
[
-0.21345938742160797,
22.949111938476562,
3.769822835922241
],
[
0.957733690738678,
18.936447143554688,
10.258136749267578
],
[
0.5647422671318054,
0.15987353026866913,
-0.04801781848073006
],
[
1.182490587234497,
-1.108010172843933,
-5.135758399963379
],
[
-4.822005748748779,
22.453088760375977,
3.316441535949707
],
[
-13.117568969726562,
20.872329711914062,
1.0790592432022095
],
[
-5.762354850769043,
-1.3099459409713745,
0.773465633392334
],
[
-11.081951141357422,
-1.6068665981292725,
-11.563536643981934
],
[
0.8411008715629578,
0.7638363242149353,
4.756252288818359
],
[
0.40263625979423523,
0.30292144417762756,
0.21060296893119812
],
[
1.8229737281799316,
-18.76087188720703,
-10.659412384033203
],
[
0.13323627412319183,
-23.035846710205078,
-3.233222007751465
],
[
-12.981301307678223,
2.153433322906494,
13.871493339538574
],
[
-5.212198257446289,
1.4677858352661133,
-1.1477389335632324
],
[
-12.456387519836426,
-20.298398971557617,
-2.3175480365753174
],
[
-5.190378665924072,
-21.694448471069336,
-2.801776885986328
]
] |
[
[
195.94683837890625,
-5.490177154541016,
-3.8579928874969482
],
[
-5.490177154541016,
390.1161193847656,
63.670135498046875
],
[
-3.8579928874969482,
63.670135498046875,
218.6219024658203
]
] | true
| null | null | null | null | null | 29.105388
| 15.875373
| null |
CO_5527214007138903320740436
|
5527214007138903320740436443238100037426965480398522737673885760750658619710344783147240760194610078221787528352748137294997313749006798519524360844479251
|
11600111545266594015126403877644980901190613530115271001604359246252725434349784260405163255199022800272750116877434241451780899231965667022593568651092277
|
[
[
6.590696811676025,
0,
0
],
[
0,
6.590696811676025,
1.9772089719772339
],
[
0,
0,
6.590696811676025
]
] |
[
[
0.14293499290943146,
0.10394199937582016,
0.1283860057592392
],
[
0.0913119986653328,
0.13846200704574585,
3.6703639030456543
],
[
0.09891899675130844,
3.7178709506988525,
6.649942874908447
],
[
0.0418660007417202,
3.6977860927581787,
3.68742299079895
],
[
3.629117965698242,
0.07248400151729584,
0.1135300025343895
],
[
3.686048984527588,
0.14476299285888672,
3.645068883895874
],
[
3.711271047592163,
3.6670079231262207,
6.693050861358643
],
[
3.6179420948028564,
3.645617961883545,
3.701143980026245
],
[
0.003783999942243099,
1.8813639879226685,
1.905460000038147
],
[
0.10145200043916702,
1.7948880195617676,
5.435757160186768
],
[
0.05694299936294556,
5.406208038330078,
1.8302040100097656
],
[
0.1462949961423874,
5.433692932128906,
5.43651819229126
],
[
3.6351981163024902,
1.8427799940109253,
1.8556840419769287
],
[
3.728959083557129,
1.8410040140151978,
5.436245918273926
],
[
3.733705997467041,
5.394477844238281,
1.8103870153427124
],
[
3.694922924041748,
5.415111064910889,
5.450185775756836
],
[
1.908784031867981,
0.11722899973392487,
1.8271509408950806
],
[
1.8421649932861328,
0.09566199779510498,
5.56097412109375
],
[
1.8134429454803467,
3.612032890319824,
1.890773057937622
],
[
1.8590439558029175,
3.6825320720672607,
5.44753885269165
],
[
5.467477798461914,
0.09468799829483032,
1.84272301197052
],
[
5.4322099685668945,
0.13472400605678558,
5.486937046051025
],
[
5.488480091094971,
3.6771719455718994,
1.8443739414215088
],
[
5.415307998657227,
3.6589889526367188,
5.424339771270752
],
[
1.869367003440857,
1.9196749925613403,
6.664188861846924
],
[
1.839087963104248,
1.85406494140625,
3.6350479125976562
],
[
1.8832730054855347,
5.455469131469727,
6.6023850440979
],
[
1.9122140407562256,
5.4237589836120605,
3.6253321170806885
],
[
5.483522891998291,
1.876075029373169,
6.665089130401611
],
[
5.440400123596191,
1.8472939729690552,
3.7262189388275146
],
[
5.465662002563477,
5.376482009887695,
6.685305118560791
],
[
5.469851970672607,
5.38712215423584,
3.6682229042053223
]
] |
[
true,
true,
true
] |
Cu32
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T1400_0_mp-30_elastic_B222_dist03_8_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1936/MD_7876487181888821678431936.json
| null |
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
{"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"}
|
PO_4908033769247192025518279
|
4908033769247192025518279780229618177739766418213612262153254885586188683846809021978650210127539203838131362186295347176888919834298551408147665317712069
| 2025-04-16T18:47:56
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -47.630508
|
[
[
5.777309417724609,
5.896177291870117,
2.267402172088623
],
[
5.6355814933776855,
6.118504047393799,
2.8208651542663574
],
[
3.8462133407592773,
-0.5168934464454651,
0.006801470182836056
],
[
3.3040504455566406,
-0.5551660060882568,
-0.30414146184921265
],
[
-0.8124613165855408,
3.5836315155029297,
0.48590168356895447
],
[
-1.3461253643035889,
3.481564998626709,
-0.11269909888505936
],
[
-1.4109456539154053,
-1.4729036092758179,
0.0948253870010376
],
[
-1.3988761901855469,
-1.102601170539856,
0.18437807261943817
],
[
1.383892297744751,
1.6510449647903442,
-0.29098984599113464
],
[
0.8175426125526428,
1.40975821018219,
0.26939547061920166
],
[
0.9590631723403931,
-3.710068941116333,
-0.7836747765541077
],
[
0.24756655097007751,
-3.799356460571289,
-0.4925544261932373
],
[
-2.8690006732940674,
0.6902872323989868,
-0.22589783370494843
],
[
-3.3312864303588867,
0.05627518892288208,
-0.15900075435638428
],
[
-5.693114280700684,
-5.796881675720215,
-2.1568641662597656
],
[
-5.111746788024902,
-5.934839725494385,
-1.6093103885650635
]
] |
[
[
62.519386291503906,
4.58157205581665,
1.9256269931793213
],
[
4.58157205581665,
62.176483154296875,
2.6132619380950928
],
[
1.9256269931793213,
2.6132619380950928,
72.15736389160156
]
] | true
| null | null | null | null | null | 8.783687
| 4.383546
| null |
CO_9992347029261508521109858
|
9992347029261508521109858864194280130349470566324135098442871633442644382278142935062376134593996893412974074055284466186134031163018737485586106870376834
|
160464199949564124396092055364437530830421669907497177255836245272127320210451624590685918473380247444381890967906442451652184926117727900666159156982805
|
[
[
5.228229999542236,
0,
0
],
[
0,
5.228229999542236,
0
],
[
0,
0,
5.745307922363281
]
] |
[
[
0.04912799969315529,
0.057287998497486115,
0.01921899989247322
],
[
0.06831400096416473,
0.022492999210953712,
2.8794140815734863
],
[
0.011380000039935112,
2.8837039470672607,
0.08374500274658203
],
[
0.07997599989175797,
2.910507917404175,
2.9534170627593994
],
[
2.9315121173858643,
0.051809001713991165,
0.05910100042819977
],
[
2.9640979766845703,
0.027417000383138657,
2.9505529403686523
],
[
2.920264959335327,
2.9449338912963867,
0.054986998438835144
],
[
2.950575113296509,
2.922511100769043,
2.9059090614318848
],
[
1.44474196434021,
1.43818199634552,
1.530282974243164
],
[
1.5244419574737549,
1.4641400575637817,
4.314525127410889
],
[
1.5038050413131714,
4.3813958168029785,
1.5189160108566284
],
[
1.5181130170822144,
4.397674083709717,
4.3929901123046875
],
[
4.313689231872559,
1.4801559448242188,
1.5238590240478516
],
[
4.388383865356445,
1.5142149925231934,
4.346985816955566
],
[
4.341832160949707,
4.31790018081665,
1.5139180421829224
],
[
4.332931041717529,
4.336503982543945,
4.389797210693359
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T1400_4_mp-998890_elastic_B222_dist03_3_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9257/MD_8629312491804937715709257.json
| null |
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
{"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"}
|
PO_1005451712889046398790275
|
10054517128890463987902752219701191859056516454623390358845608294857678200889554627521901430555649697259283542844309686664016768667531340024103693407935097
| 2025-04-16T16:23:19
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -21.641569
|
[
[
15.020687103271484,
7.488913059234619,
9.640705108642578
],
[
10.479816436767578,
4.3586506843566895,
-1.2130953073501587
],
[
21.735994338989258,
2.693917751312256,
8.913007736206055
],
[
13.738587379455566,
0.7940309047698975,
-1.646914005279541
],
[
-1.7251735925674438,
5.259586811065674,
5.716865539550781
],
[
-1.4500908851623535,
3.427762746810913,
-1.1496061086654663
],
[
-1.2114120721817017,
-1.9972994327545166,
3.521458625793457
],
[
-0.909744143486023,
-0.7099055051803589,
-1.3553335666656494
],
[
0.7269558310508728,
1.3080534934997559,
1.442136526107788
],
[
1.531714677810669,
2.526928424835205,
-3.687490701675415
],
[
1.1856420040130615,
-4.041228771209717,
1.376759648323059
],
[
2.1869232654571533,
-6.173534870147705,
-5.550717830657959
],
[
-12.36643123626709,
-0.6443735361099243,
0.5040101408958435
],
[
-21.225088119506836,
-2.3471884727478027,
-8.011873245239258
],
[
-10.722922325134277,
-4.408489227294922,
0.8504112362861633
],
[
-16.998096466064453,
-7.534915924072266,
-9.349096298217773
]
] |
[
[
163.3735809326172,
8.89714527130127,
9.672122955322266
],
[
8.89714527130127,
70.47747802734375,
3.7916390895843506
],
[
9.672122955322266,
3.7916390895843506,
173.5838623046875
]
] | true
| null | null | null | null | null | 23.646402
| 10.849558
| null |
CO_2115013838473518402335164
|
211501383847351840233516460977143204961337322757129413217663931340829107186326071051499492683804319955981635987588143682609975794449862192617482074858762
|
5886596882037199026245499559568204939542784745484218124658629352280539373756029155167907212005585868212496898130260924750404607940795697641914721903998218
|
[
[
5.228229999542236,
1.5684690475463867,
0
],
[
0,
5.228229999542236,
0
],
[
0,
0,
5.228229999542236
]
] |
[
[
0.19628599286079407,
0.08320000022649765,
0.0726810023188591
],
[
0.19435599446296692,
5.256700038909912,
2.938201904296875
],
[
0.20080499351024628,
2.9527440071105957,
0.11507000029087067
],
[
0.15715299546718597,
2.904494047164917,
2.889827013015747
],
[
2.915757894515991,
5.330593109130859,
0.07261600345373154
],
[
2.9088780879974365,
5.295979976654053,
2.9019289016723633
],
[
2.956768035888672,
2.9459590911865234,
0.04232500120997429
],
[
2.946549892425537,
2.8850131034851074,
2.918220043182373
],
[
1.4790029525756836,
1.4771959781646729,
1.4581520557403564
],
[
1.4632760286331177,
1.4456900358200073,
4.344955921173096
],
[
1.5249700546264648,
4.370820999145508,
1.4656389951705933
],
[
1.524062991142273,
4.307882785797119,
4.309826850891113
],
[
4.290904998779297,
1.4859509468078613,
1.5037610530853271
],
[
4.191843032836914,
1.4267899990081787,
4.271612167358398
],
[
4.233273983001709,
4.3469390869140625,
1.477992057800293
],
[
4.242908000946045,
4.3244500160217285,
4.277831077575684
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_4_mp-998890_elastic_B222_dist03_6_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/9257/MD_8629312491804937715709257.json
| null |
{"materials-project-id": "mp-998890", "hash": "8629312491804937715709257690495262166080762863831693605010941118379262391462780739821831572390100276685775920525323089646130185049853284062956608765179939", "id": "MD_8629312491804937715709257"}
|
{"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"}
|
PO_1005746642970361456681174
|
10057466429703614566811743540061194520731265262138593482962000790260160076223720304533684255958152434159506047382256067621393948225365418075521823220437883
| 2025-04-16T20:33:21
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -47.890522
|
[
[
-0.2591853737831116,
-0.33247464895248413,
-0.40189293026924133
],
[
-1.164406180381775,
-1.422764778137207,
0.40135541558265686
],
[
-1.3132426738739014,
0.7633720636367798,
-1.0014755725860596
],
[
-1.726317286491394,
0.8437727093696594,
0.3835122287273407
],
[
0.9599332809448242,
-1.5128923654556274,
-1.6539117097854614
],
[
1.014319658279419,
-1.8776569366455078,
0.3138052225112915
],
[
1.047250747680664,
0.9562336802482605,
-1.8448385000228882
],
[
0.49928247928619385,
1.0798604488372803,
0.07928414642810822
],
[
-1.6152372360229492,
-0.33785054087638855,
-0.5699640512466431
],
[
-0.7102757692337036,
-1.243597388267517,
2.3246960639953613
],
[
-0.8712628483772278,
1.80105721950531,
-0.11863818764686584
],
[
-0.8395676612854004,
1.3721826076507568,
1.4756423234939575
],
[
1.8233929872512817,
-0.9754810929298401,
-0.6934160590171814
],
[
1.4358797073364258,
-0.81733638048172,
1.3267481327056885
],
[
1.0749858617782593,
1.2591298818588257,
-0.873993456363678
],
[
0.6444769501686096,
0.44483181834220886,
0.852636992931366
]
] |
[
[
77.90269470214844,
-0.5125669836997986,
-0.4260930120944977
],
[
-0.5125669836997986,
77.8478775024414,
-0.08700399845838547
],
[
-0.4260930120944977,
-0.08700399845838547,
81.8630142211914
]
] | true
| null | null | null | null | null | 2.730428
| 1.896944
| null |
CO_3354597073868643719376368
|
3354597073868643719376368674283664191700747677856431126453343173275072499806835598992991212407483760329248490335062110014636870771002787153782299807731148
|
12277409699425374434599123923673136286919874688016865627640767677134436870687036725656020542592255318320244455846793252048707241171222563066117574399852661
|
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
0,
0,
5.008724212646484
]
] |
[
[
0.2534630000591278,
0.2565680146217346,
0.24265600740909576
],
[
0.29436400532722473,
0.3063639998435974,
2.69991397857666
],
[
0.3141170144081116,
2.8755719661712646,
0.27814000844955444
],
[
0.3190149962902069,
2.8950560092926025,
2.6954329013824463
],
[
2.8777120113372803,
0.3169490098953247,
0.28180399537086487
],
[
2.8872299194335938,
0.3193820118904114,
2.7456140518188477
],
[
2.872783899307251,
2.872030019760132,
0.28670498728752136
],
[
2.9065909385681152,
2.882249116897583,
2.7424869537353516
],
[
1.6420259475708008,
1.5841089487075806,
1.5033329725265503
],
[
1.5971989631652832,
1.6405459642410278,
3.911320924758911
],
[
1.645488977432251,
4.202398777008057,
1.4877760410308838
],
[
1.6373859643936157,
4.20660400390625,
3.926970958709717
],
[
4.1986308097839355,
1.6347169876098633,
1.514206051826477
],
[
4.219016075134277,
1.6439670324325562,
3.949215888977051
],
[
4.19856595993042,
4.201974868774414,
1.5350370407104492
],
[
4.229177951812744,
4.23350191116333,
3.963538885116577
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_7_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0125/MD_9023465436536084198450125.json
| null |
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
{"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"}
|
PO_1005696836831051610672437
|
1005696836831051610672437951050589318300014232401983845534157276090747900211413854074300918585070335749482029565529377125287247838067137332523000354922137
| 2025-04-16T18:09:37
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -56.119167
|
[
[
1.786879301071167,
-0.8464405536651611,
0.43760257959365845
],
[
3.273407459259033,
-0.27607592940330505,
0.3886460065841675
],
[
1.736996054649353,
0.5610622763633728,
-0.5431010723114014
],
[
3.218585729598999,
0.7241176962852478,
-1.0734226703643799
],
[
-0.40861302614212036,
-0.20296011865139008,
0.3276465833187103
],
[
-0.6310042142868042,
0.5259587168693542,
-0.3761654496192932
],
[
0.43976762890815735,
-0.30031633377075195,
-0.18024781346321106
],
[
-0.4468463361263275,
-0.09094622731208801,
-0.5128978490829468
],
[
0.7305817604064941,
-0.5813196301460266,
0.21701103448867798
],
[
0.620305597782135,
0.04188644140958786,
-0.5193387269973755
],
[
-0.38321229815483093,
0.40695416927337646,
-0.3545185327529907
],
[
-0.572613000869751,
0.44565555453300476,
-0.11192966252565384
],
[
-2.8956849575042725,
-0.11860334873199463,
-0.5993331670761108
],
[
-2.5847983360290527,
-0.40421733260154724,
1.0133521556854248
],
[
-2.0609402656555176,
-0.153762549161911,
0.06547342240810394
],
[
-1.8233284950256348,
0.2699316740036011,
1.8203791379928589
]
] |
[
[
25.103771209716797,
-0.05238400027155876,
-0.6389880180358887
],
[
-0.05238400027155876,
29.251506805419922,
-0.5921850204467773
],
[
-0.6389880180358887,
-0.5921850204467773,
23.937843322753906
]
] | true
| null | null | null | null | null | 3.469276
| 1.688031
| null |
CO_1057633907057230645398244
|
10576339070572306453982449687909886044970023779547075112624493217160498149519816330792263220178695284892430452695446195182746272070084190317900482939771831
|
1655247857956316612440544960159334714748237255184589883218375805595187518618681119228073255312083794296376054622127871078751787826074717331830340017511486
|
[
[
5.346505165100098,
0,
0
],
[
0,
5.875279903411865,
0
],
[
0,
0,
5.504092216491699
]
] |
[
[
0.13078300654888153,
0.08793199807405472,
5.4496750831604
],
[
0.0340070016682148,
0.02505899965763092,
2.7651939392089844
],
[
0.11736200004816055,
2.971595048904419,
0.06058000028133392
],
[
0.053001999855041504,
2.988581895828247,
2.834749937057495
],
[
2.9778459072113037,
0.1193310022354126,
0.0032250001095235348
],
[
2.949286937713623,
0.029944999143481255,
2.828150987625122
],
[
2.9128379821777344,
2.9710819721221924,
0.09247399866580963
],
[
2.9576079845428467,
2.9425671100616455,
2.8232390880584717
],
[
1.502601981163025,
1.5627520084381104,
1.4333720207214355
],
[
1.5114970207214355,
1.5284080505371094,
4.196194171905518
],
[
1.6157530546188354,
4.422987937927246,
1.4831199645996094
],
[
1.6327329874038696,
4.392123222351074,
4.19920015335083
],
[
4.453638076782227,
1.516057014465332,
1.4418829679489136
],
[
4.403374195098877,
1.550286054611206,
4.105876922607422
],
[
4.402180194854736,
4.480860233306885,
1.342532992362976
],
[
4.343352794647217,
4.4274210929870605,
4.074250221252441
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T1400_3_mp-1010136_elastic_B222_dist03_1_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0125/MD_9023465436536084198450125.json
| null |
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
{"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"}
|
PO_1004487164818329382159678
|
10044871648183293821596787759415525038109602176485333612607687829237368031172430418791779062788223822420749199907465690660091126189111382815205658005426834
| 2025-04-16T19:57:36
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -113.995872
|
[
[
-0.6988005042076111,
-1.0232142210006714,
0.6058774590492249
],
[
-1.6672699451446533,
-0.17719773948192596,
0.33858463168144226
],
[
2.0674777030944824,
-2.224083185195923,
6.769488334655762
],
[
2.021592140197754,
-3.0501742362976074,
7.260538101196289
],
[
1.1655532121658325,
2.923722743988037,
-6.8609700202941895
],
[
1.4284800291061401,
2.0783684253692627,
-6.739234447479248
],
[
-2.1893866062164307,
0.36070185899734497,
-0.172237366437912
],
[
-2.326078414916992,
0.4999902546405792,
-0.18343423306941986
],
[
3.104628086090088,
0.04461668059229851,
-1.1987786293029785
],
[
2.468540906906128,
0.7613982558250427,
-1.266699194908142
],
[
-0.3676646649837494,
0.5209388732910156,
0.08017274737358093
],
[
-0.5616067051887512,
0.29576489329338074,
-0.07099349051713943
],
[
-0.3852652311325073,
10.896303176879883,
-15.451382637023926
],
[
0.3244602382183075,
8.828878402709961,
-13.487911224365234
],
[
-2.254204750061035,
4.137461185455322,
-6.228940010070801
],
[
-1.733320951461792,
4.329041481018066,
-6.396784782409668
],
[
1.573359489440918,
-0.862383246421814,
1.2371383905410767
],
[
1.1940287351608276,
-0.40377646684646606,
0.17246155440807343
],
[
-0.14343367516994476,
-8.328838348388672,
12.1384859085083
],
[
-0.22951464354991913,
-6.392712593078613,
11.398621559143066
],
[
-0.7409474849700928,
0.1544531285762787,
-0.790422797203064
],
[
0.10242532938718796,
0.26348477602005005,
-0.8422650694847107
],
[
-1.3217676877975464,
-2.5432612895965576,
2.7933359146118164
],
[
-1.071068525314331,
-3.002880096435547,
2.3370532989501953
],
[
-0.5080884099006653,
-0.29089468717575073,
0.7483550906181335
],
[
-0.5632360577583313,
-0.7363211512565613,
0.6825647950172424
],
[
1.92079496383667,
-2.648507833480835,
7.191735744476318
],
[
1.7318700551986694,
-2.4500467777252197,
6.431201934814453
],
[
1.5622680187225342,
1.9207273721694946,
-6.047216415405273
],
[
2.210911273956299,
1.9956636428833008,
-6.8891801834106445
],
[
-4.408806800842285,
0.6604843735694885,
0.49320361018180847
],
[
-3.4786226749420166,
0.0629507303237915,
0.29558563232421875
],
[
2.466487407684326,
0.17974822223186493,
-1.2165125608444214
],
[
1.478448748588562,
0.5919401049613953,
-1.004588007926941
],
[
0.3015010952949524,
-1.095876932144165,
1.2197003364562988
],
[
-0.1338489055633545,
-0.46097901463508606,
1.8201780319213867
],
[
0.24402642250061035,
7.7376604080200195,
-12.498987197875977
],
[
0.021273480728268623,
7.9151082038879395,
-12.09179973602295
],
[
-1.9401962757110596,
2.6790878772735596,
-2.4845919609069824
],
[
-1.3336220979690552,
2.514758348464966,
-2.5843749046325684
],
[
2.931258201599121,
-1.0056650638580322,
0.854256272315979
],
[
1.9455456733703613,
-0.4203304946422577,
1.4054971933364868
],
[
0.8589478135108948,
-8.260324478149414,
13.048197746276855
],
[
-0.3242531418800354,
-8.075303077697754,
13.544366836547852
],
[
-0.6147052645683289,
-0.22095000743865967,
0.10483603924512863
],
[
0.04898416996002197,
-0.11990366131067276,
0.027645960450172424
],
[
-2.6240696907043457,
-3.709961175918579,
5.670614242553711
],
[
-1.5575590133666992,
-4.852527618408203,
5.846954822540283
]
] |
[
[
158.80592346191406,
4.856500148773193,
-0.6988639831542969
],
[
4.856500148773193,
276.9776916503906,
-127.50946807861328
],
[
-0.6988649964332581,
-127.50946807861328,
268.4815673828125
]
] | true
| null | null | null | null | null | 18.910925
| 5.720285
| null |
CO_8548294430489275447027980
|
8548294430489275447027980571601887393634645322766298342626853115309752017895140246158187046993567911504667383092232230349872044141498897729696726612329574
|
12549601522580816697540810449725840804990866397908683298361638397796047193543329474728241571607518872833340724371180942962213096076592895387248904489558595
|
[
[
2.311945915222168,
-4.00440788269043,
-1.2013219594955444
],
[
2.311945915222168,
4.00440788269043,
1.2013219594955444
],
[
0,
0,
45.033973693847656
]
] |
[
[
0.041475001722574234,
0.017676999792456627,
9.270469665527344
],
[
2.31087589263916,
-3.9939169883728027,
32.82805633544922
],
[
1.2847180366516113,
2.132154941558838,
9.555994987487793
],
[
1.3121860027313232,
2.152653932571411,
34.300594329833984
],
[
1.3371460437774658,
-2.0394320487976074,
9.052721977233887
],
[
1.407554030418396,
-1.9812690019607544,
33.77409744262695
],
[
2.5350279808044434,
0.019735999405384064,
9.313887596130371
],
[
2.51283597946167,
0.06859800219535828,
34.086883544921875
],
[
1.3180899620056152,
-0.655705988407135,
7.218957901000977
],
[
1.341025948524475,
-0.6929389834403992,
31.938886642456055
],
[
2.5889110565185547,
1.4638049602508545,
7.185758113861084
],
[
2.619215965270996,
1.5039830207824707,
31.957290649414062
],
[
2.5580570697784424,
-2.74070405960083,
6.916210174560547
],
[
2.6001369953155518,
-2.7362289428710938,
31.639892578125
],
[
3.863940954208374,
-0.5163689851760864,
7.031067848205566
],
[
3.846421003341675,
-0.48309001326560974,
31.794086456298828
],
[
1.3921990394592285,
0.7530339956283569,
11.326818466186523
],
[
1.3671890497207642,
0.7717300057411194,
36.199363708496094
],
[
2.4861669540405273,
2.794919967651367,
11.693087577819824
],
[
2.6157538890838623,
2.7910099029541016,
36.46554183959961
],
[
2.591454029083252,
-1.4165489673614502,
11.378726959228516
],
[
2.551785945892334,
-1.3801230192184448,
36.09121322631836
],
[
3.8661839962005615,
0.6007440090179443,
11.562106132507324
],
[
3.810883045196533,
0.6360880136489868,
36.300846099853516
],
[
4.549651145935059,
0.019057000055909157,
15.562973022460938
],
[
2.2918219566345215,
-3.9648211002349854,
39.059085845947266
],
[
1.364212989807129,
2.141450881958008,
15.804105758666992
],
[
1.413303017616272,
2.0931320190429688,
40.54623031616211
],
[
1.3486690521240234,
-1.9968570470809937,
15.273897171020508
],
[
1.361312985420227,
-1.9843130111694336,
40.01433563232422
],
[
2.5427839756011963,
0.023310000076889992,
15.503003120422363
],
[
2.5642549991607666,
0.036281000822782516,
40.245662689208984
],
[
1.3985259532928467,
-0.6185219883918762,
13.471522331237793
],
[
1.361348032951355,
-0.6713510155677795,
38.197303771972656
],
[
2.57903790473938,
1.5722299814224243,
13.48880672454834
],
[
2.55969500541687,
1.4941279888153076,
38.198116302490234
],
[
2.635406970977783,
-2.7408759593963623,
13.19445514678955
],
[
2.5937678813934326,
-2.6929450035095215,
37.89468002319336
],
[
3.9068970680236816,
-0.48717400431632996,
13.284921646118164
],
[
3.8213961124420166,
-0.5081859827041626,
38.02231216430664
],
[
1.3368459939956665,
0.8020859956741333,
17.640207290649414
],
[
1.3843849897384644,
0.7266010046005249,
42.33793640136719
],
[
2.5617880821228027,
2.7709150314331055,
17.966848373413086
],
[
2.5957210063934326,
2.8049240112304688,
42.684871673583984
],
[
2.6047420501708984,
-1.396630048751831,
17.646196365356445
],
[
2.586801052093506,
-1.4327729940414429,
42.38612747192383
],
[
3.888690948486328,
0.5848900079727173,
17.77527618408203
],
[
3.8612730503082275,
0.6412860155105591,
42.527706146240234
]
] |
[
true,
true,
true
] |
Cu48
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 48
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_8_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1070/MD_1930707603777017050011070.json
| null |
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
{"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"}
|
PO_1005870772368229574617745
|
10058707723682295746177454839114816123624216421427311638918163823529347991035439522037636367690372097416228449446706138786751852762706052331746804992607106
| 2025-04-17T18:26:41
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -106.763947
|
[
[
2.2372405529022217,
0.0459836982190609,
-0.13316425681114197
],
[
2.0209362506866455,
-0.09269081056118011,
0.40308359265327454
],
[
0.19220523536205292,
0.15074725449085236,
-0.29193487763404846
],
[
0.2516879737377167,
0.1953326165676117,
-0.6894362568855286
],
[
-0.0787651389837265,
-0.10272351652383804,
0.5461081862449646
],
[
-0.3842094838619232,
-0.7511388063430786,
0.2097097933292389
],
[
-1.856020450592041,
0.13130706548690796,
0.32408764958381653
],
[
-1.3813153505325317,
0.3418138027191162,
0.3198399245738983
],
[
3.4611988067626953,
-0.18882694840431213,
-0.3475807011127472
],
[
2.4641594886779785,
0.0016473500290885568,
-0.3636105954647064
],
[
0.26753607392311096,
0.6899529695510864,
-0.3931196928024292
],
[
0.03933155909180641,
0.5714629888534546,
0.06203524023294449
],
[
-0.13242654502391815,
-0.2060467004776001,
-0.17592842876911163
],
[
-0.31910958886146545,
-0.0443449504673481,
0.35864245891571045
],
[
-3.98091459274292,
-0.7250185012817383,
0.11594369262456894
],
[
-2.8996949195861816,
-0.8096165060997009,
-0.7125048637390137
],
[
2.6298508644104004,
0.2575508654117584,
0.7013972997665405
],
[
1.8421416282653809,
-0.03592833876609802,
0.23434901237487793
],
[
0.15278884768486023,
0.4537666440010071,
0.14761638641357422
],
[
-0.13198934495449066,
0.6950757503509521,
0.29968103766441345
],
[
0.16508017480373383,
-0.28024372458457947,
-0.4078435003757477
],
[
0.05849599838256836,
-0.22618110477924347,
-0.2070993334054947
],
[
-2.342101573944092,
0.008672860451042652,
0.16197046637535095
],
[
-1.3796073198318481,
-0.3683382570743561,
0.24760596454143524
],
[
2.334906578063965,
-0.08480312675237656,
0.1483430564403534
],
[
1.3633875846862793,
0.04885058104991913,
0.21698017418384552
],
[
-0.33829259872436523,
0.10807935148477554,
0.1483277827501297
],
[
-0.12936049699783325,
0.19095493853092194,
0.34219667315483093
],
[
-0.037373170256614685,
-0.7286592721939087,
-0.20751045644283295
],
[
0.15228742361068726,
-0.6694645285606384,
-0.41567131876945496
],
[
-2.3870112895965576,
0.6673291325569153,
-0.24250678718090057
],
[
-1.8529771566390991,
0.7566722631454468,
-0.3871399164199829
]
] |
[
[
27.868173599243164,
0.9408519864082336,
-0.6727120280265808
],
[
0.9408519864082336,
-18.163158416748047,
-0.5717549920082092
],
[
-0.6727120280265808,
-0.5717549920082092,
-3.60650897026062
]
] | true
| null | null | null | null | null | 4.048058
| 1.457446
| null |
CO_2532111549919361914457303
|
2532111549919361914457303529225600505976741356794661491043792997029179713836532866985095624798719893895286139303545661511299949901022306266385102413244223
|
8388822485676219704126681812940015294064779160941874829050899831157367595221987961190626192875053898483739197011947073266574033417239439343559362668204063
|
[
[
2.3274409770965576,
-5.758924961090088,
0
],
[
2.3274409770965576,
5.758924961090088,
0
],
[
0,
0,
16.68616485595703
]
] |
[
[
0.08229800313711166,
0.03224499896168709,
4.204888820648193
],
[
0.04706399887800217,
0.06653600186109543,
12.533544540405273
],
[
1.2821420431137085,
2.31546688079834,
4.187211036682129
],
[
1.3191879987716675,
2.2966790199279785,
12.554669380187988
],
[
1.3488500118255615,
-2.2267980575561523,
4.21013879776001
],
[
1.3939399719238281,
-2.100048065185547,
12.58251667022705
],
[
2.570765972137451,
0.02762399986386299,
4.178422927856445
],
[
2.5237529277801514,
0.030830999836325645,
12.544708251953125
],
[
1.3202279806137085,
-0.6670060157775879,
6.350244045257568
],
[
1.3459030389785767,
-0.7391560077667236,
14.700901985168457
],
[
2.569946050643921,
1.4802800416946411,
6.334801197052002
],
[
2.630903959274292,
1.4943759441375732,
14.627313613891602
],
[
2.6014039516448975,
-2.8704099655151367,
6.338497161865234
],
[
2.6380369663238525,
-2.9400670528411865,
14.608454704284668
],
[
3.9236040115356445,
-0.7118129730224609,
6.25533390045166
],
[
3.8832859992980957,
-0.683480978012085,
14.681634902954102
],
[
0.07348400354385376,
0.041002001613378525,
16.673799514770508
],
[
0.06635899841785431,
0.05398299917578697,
8.374491691589355
],
[
1.2736769914627075,
2.2453460693359375,
0.07708899676799774
],
[
1.356760025024414,
2.209041118621826,
8.394219398498535
],
[
1.3031150102615356,
-2.2016820907592773,
0.022969000041484833
],
[
1.3331259489059448,
-2.1945960521698,
8.35950756072998
],
[
2.603008985519409,
0.03599400073289871,
0.04609400033950806
],
[
2.554511070251465,
0.07129299640655518,
8.359378814697266
],
[
1.3016730546951294,
0.8397529721260071,
2.0967628955841064
],
[
1.372380018234253,
0.8111839890480042,
10.43646240234375
],
[
2.657910108566284,
2.9798529148101807,
2.1055519580841064
],
[
2.594482898712158,
3.036195993423462,
10.438058853149414
],
[
2.6570980548858643,
-1.418529987335205,
2.1645219326019287
],
[
2.607637882232666,
-1.3904949426651,
10.534069061279297
],
[
3.8314061164855957,
0.7454800009727478,
2.143014907836914
],
[
3.841265916824341,
0.7983009815216064,
10.504669189453125
]
] |
[
true,
true,
true
] |
Cu32
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_2_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2710/MD_9528764851809222476042710.json
| null |
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
{"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"}
|
PO_1006112181075705046948382
|
1006112181075705046948382005898414244739462507778901969371942345179320960823918012217583857133521500178839443367079225601588198974717673237667125703408175
| 2025-04-16T16:25:16
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -112.228737
|
[
[
4.166221618652344,
-5.7010321617126465,
0.9513700008392334
],
[
3.700129985809326,
-5.19875431060791,
0.6566910147666931
],
[
3.468959331512451,
-5.983377456665039,
0.9133431315422058
],
[
3.970602512359619,
-6.4670610427856445,
1.2444391250610352
],
[
-2.7351160049438477,
4.966758728027344,
-1.3823119401931763
],
[
-2.331667184829712,
4.558560371398926,
-0.6031760573387146
],
[
-4.143542289733887,
5.182204723358154,
-0.809505820274353
],
[
-4.659640312194824,
5.755666732788086,
-0.4576819837093353
],
[
5.676551818847656,
-6.320902347564697,
-0.6239990592002869
],
[
3.946906566619873,
-4.8107075691223145,
-0.3795830011367798
],
[
3.5123040676116943,
-5.529354572296143,
-0.7569438815116882
],
[
3.025738477706909,
-4.405311107635498,
-0.4766499400138855
],
[
-3.8909215927124023,
7.250494003295898,
-1.6796687841415405
],
[
-2.9931604862213135,
5.513498783111572,
-1.9671473503112793
],
[
-4.8202738761901855,
5.942277431488037,
-1.4251508712768555
],
[
-3.544630289077759,
4.981455326080322,
-1.515364170074463
],
[
3.3137547969818115,
-4.446253776550293,
0.6393018960952759
],
[
4.419118404388428,
-4.983747482299805,
-0.4593995213508606
],
[
4.375405311584473,
-6.216180801391602,
0.881498396396637
],
[
3.11423921585083,
-5.267505645751953,
0.7491843104362488
],
[
-2.8124136924743652,
4.390779972076416,
0.2770870625972748
],
[
-2.8394277095794678,
5.275809288024902,
-0.9710374474525452
],
[
-5.135053634643555,
6.4373979568481445,
-0.3044299781322479
],
[
-4.507188320159912,
5.062987804412842,
-0.48951369524002075
],
[
5.179953098297119,
-6.9022698402404785,
1.7239971160888672
],
[
5.086577415466309,
-6.8382768630981445,
1.872169017791748
],
[
3.2775750160217285,
-6.401628494262695,
1.4990042448043823
],
[
2.797917366027832,
-5.909671783447266,
1.6509528160095215
],
[
-2.984257698059082,
6.471871376037598,
-0.3091788589954376
],
[
-3.3187804222106934,
5.967761516571045,
-1.0723296403884888
],
[
-5.101775169372559,
5.342170715332031,
-0.44292059540748596
],
[
-3.887319803237915,
4.846560478210449,
0.12021709978580475
],
[
5.044034481048584,
-5.814503192901611,
-0.10083559155464172
],
[
3.94140362739563,
-5.453396320343018,
0.950435996055603
],
[
4.0990447998046875,
-6.6187639236450195,
0.579858660697937
],
[
3.558985471725464,
-5.332920074462891,
0.2387142777442932
],
[
-3.7863667011260986,
7.075467109680176,
-1.6010310649871826
],
[
-3.748094081878662,
6.191674709320068,
-1.5781828165054321
],
[
-5.804089069366455,
6.833312511444092,
-1.131699800491333
],
[
-4.520860195159912,
6.262385845184326,
-1.259138822555542
],
[
5.139142036437988,
-6.112466335296631,
0.8388457298278809
],
[
3.658977508544922,
-4.504246711730957,
0.7725242376327515
],
[
2.9411113262176514,
-5.368734359741211,
1.0148639678955078
],
[
2.2878074645996094,
-4.789342403411865,
1.6890325546264648
],
[
-4.074990272521973,
6.30118989944458,
0.6694955825805664
],
[
-2.7974369525909424,
4.759773254394531,
0.5561277866363525
],
[
-4.912571430206299,
5.219820499420166,
0.5763558745384216
],
[
-4.356774806976318,
4.779321670532227,
0.7091095447540283
]
] |
[
[
307.0101013183594,
-232.4224395751953,
-18.458696365356445
],
[
-232.4224395751953,
316.0126647949219,
-10.748896598815918
],
[
-18.458696365356445,
-10.748896598815918,
88.39884948730469
]
] | true
| null | null | null | null | null | 9.036723
| 6.965781
| null |
CO_2495088171646203175623462
|
2495088171646203175623462222298028507546965921290713783397836347930648023446627244372520359174047552516242839394790647367853501395290954721154194918084111
|
3762252757093892536626270861975549344110756858432158879088067884229936718226187293222573797075184445007687021603403652689573154818677193012981894952765374
|
[
[
2.311945915222168,
-3.310823917388916,
0
],
[
2.311945915222168,
4.697990894317627,
0
],
[
0,
0,
45.033973693847656
]
] |
[
[
0.17541900277137756,
-0.0699549987912178,
9.323932647705078
],
[
0.17332200706005096,
-0.09539800137281418,
34.013816833496094
],
[
1.4120639562606812,
2.166234016418457,
9.362284660339355
],
[
1.4214459657669067,
2.166944980621338,
34.0986213684082
],
[
3.51694393157959,
2.6727890968322754,
9.333375930786133
],
[
3.517328977584839,
2.663800001144409,
34.06304168701172
],
[
2.456834077835083,
0.21433000266551971,
9.263636589050293
],
[
2.4296469688415527,
0.1641470044851303,
34.03105545043945
],
[
1.3864320516586304,
-0.8089730143547058,
7.203719139099121
],
[
1.4547100067138672,
-0.8640940189361572,
31.958925247192383
],
[
2.7105700969696045,
1.3961989879608154,
7.185544013977051
],
[
2.7121520042419434,
1.376749038696289,
31.939998626708984
],
[
2.5050320625305176,
-2.729509115219116,
7.205652236938477
],
[
2.5439960956573486,
-2.7574210166931152,
31.886661529541016
],
[
1.4832090139389038,
2.7863950729370117,
7.222544193267822
],
[
1.4564629793167114,
2.7807650566101074,
31.95015525817871
],
[
1.4172769784927368,
0.6374499797821045,
11.34411907196045
],
[
1.4046690464019775,
0.6382750272750854,
36.161190032958984
],
[
2.669550895690918,
2.8824009895324707,
11.369743347167969
],
[
2.700221061706543,
2.8554959297180176,
36.17039108276367
],
[
2.4624340534210205,
-1.2808690071105957,
11.343745231628418
],
[
2.474637985229492,
-1.2850710153579712,
36.17203140258789
],
[
3.6835899353027344,
0.8646069765090942,
11.421285629272461
],
[
3.7320969104766846,
0.8991420269012451,
36.096595764160156
],
[
0.09516199678182602,
-0.0942780002951622,
15.551063537597656
],
[
0.19248999655246735,
-0.03139299899339676,
40.236141204833984
],
[
1.487684965133667,
2.1739120483398438,
15.562402725219727
],
[
1.413815975189209,
2.1483418941497803,
40.28993606567383
],
[
3.5400640964508057,
2.6997900009155273,
15.51211166381836
],
[
3.4935250282287598,
2.641343116760254,
40.32085037231445
],
[
2.4598960876464844,
0.15188999474048615,
15.581657409667969
],
[
2.4621169567108154,
0.20919199287891388,
40.2598991394043
],
[
1.414736032485962,
-0.8168720006942749,
13.451936721801758
],
[
1.4581799507141113,
-0.7631530165672302,
38.1418342590332
],
[
2.6881189346313477,
1.4431029558181763,
13.448973655700684
],
[
2.725771903991699,
1.353611946105957,
38.223670959472656
],
[
2.4847519397735596,
-2.77274489402771,
13.48043155670166
],
[
2.4868080615997314,
-2.726516008377075,
38.21038055419922
],
[
1.4155629873275757,
2.7599470615386963,
13.454777717590332
],
[
1.464656949043274,
2.7148520946502686,
38.18714141845703
],
[
1.3972740173339844,
0.6481819748878479,
17.615339279174805
],
[
1.4341590404510498,
0.6264860033988953,
42.390647888183594
],
[
2.690229892730713,
2.8368799686431885,
17.697608947753906
],
[
2.6938059329986572,
2.8974530696868896,
42.34474182128906
],
[
2.4626080989837646,
-1.315261960029602,
17.64122772216797
],
[
2.4917540550231934,
-1.2859139442443848,
42.38124084472656
],
[
3.74626088142395,
0.8966140151023865,
17.685508728027344
],
[
3.739145040512085,
0.9626610279083252,
42.39667510986328
]
] |
[
true,
true,
true
] |
Cu48
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 48
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T1400_6_mp-1120774_elastic_B222_dist03_6_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1070/MD_1930707603777017050011070.json
| null |
{"materials-project-id": "mp-1120774", "hash": "193070760377701705001107080539074290662545299088002219456431947370319665693130924919109129476617775689363633785947388360788009056473635193699639001226108", "id": "MD_1930707603777017050011070"}
|
{"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"}
|
PO_1006108445355858589287072
|
10061084453558585892870725212062568795079604608773649428818747868304695498128013939288909848894307393419448940687437111764634136069847409582288101023820246
| 2025-04-16T21:22:14
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -1.057476
|
[
[
5.8972086906433105,
0.8144205212593079,
0.887826681137085
],
[
4.523000717163086,
0.9624531269073486,
-1.6875711679458618
],
[
-1.0062451362609863,
-4.973932266235352,
0.2931288182735443
],
[
-0.5182395577430725,
-4.22600793838501,
-1.3221542835235596
],
[
1.0985594987869263,
5.567408561706543,
0.3092070519924164
],
[
1.1720457077026367,
3.482658624649048,
-1.438917875289917
],
[
-5.6429548263549805,
-1.4304955005645752,
0.10574846714735031
],
[
-4.456104755401611,
-0.264990895986557,
-0.9164547324180603
],
[
4.722931385040283,
0.42615294456481934,
-0.3660258948802948
],
[
7.705626964569092,
-2.658480644226074,
-29.35440444946289
],
[
-1.5775163173675537,
-3.6265742778778076,
-0.60596764087677
],
[
-6.328544616699219,
-2.729848623275757,
-31.10539436340332
],
[
0.915745735168457,
4.119948387145996,
-0.5258139967918396
],
[
6.874495029449463,
6.628343105316162,
-34.734859466552734
],
[
-4.480686664581299,
-0.4220282733440399,
-0.8337893486022949
],
[
-3.1631979942321777,
1.4618672132492065,
-40.24033737182617
],
[
-1.972477674484253,
1.0707112550735474,
41.606231689453125
],
[
6.734687805175781,
-0.40263617038726807,
0.10317139327526093
],
[
-6.951801776885986,
-5.265459060668945,
34.5321159362793
],
[
0.29567667841911316,
-5.516712188720703,
-0.1208512932062149
],
[
6.156373023986816,
1.6529793739318848,
30.899768829345703
],
[
-0.2805342972278595,
5.898567199707031,
0.6131465435028076
],
[
-2.4221136569976807,
0.5080636143684387,
27.194459915161133
],
[
-6.1296067237854,
-0.07485661655664444,
0.3380395770072937
],
[
6.256430149078369,
0.34197869896888733,
1.4702528715133667
],
[
5.363124847412109,
-1.326263666152954,
-0.05140620842576027
],
[
0.02363857999444008,
-6.318324089050293,
1.1237163543701172
],
[
1.2416949272155762,
-4.316006183624268,
-0.1183834820985794
],
[
0.019015060737729073,
5.154515743255615,
1.6517876386642456
],
[
-1.7200865745544434,
5.209212779998779,
0.1266338974237442
],
[
-6.866304397583008,
0.15604864060878754,
1.9258036613464355
],
[
-5.482754230499268,
0.09796314686536789,
0.24001270532608032
]
] |
[
[
331.7296447753906,
18.611936569213867,
-5.452463150024414
],
[
18.611936569213867,
371.4994812011719,
-2.362736940383911
],
[
-5.452463150024414,
-2.362736940383911,
187.045166015625
]
] | true
| null | null | null | null | null | 41.666721
| 12.615684
| null |
CO_4966063731209451865987635
|
496606373120945186598763585947475279717074348764303273341980441784085447516142651140310452928014526839361319163392483844780199225900691596863782275097558
|
1623055575173020022176724468327108638588409054123022051185719425971066756642516365359690373795050759193626587974912811870947391493394232218442173214468077
|
[
[
2.3274409770965576,
-4.031247138977051,
0
],
[
2.3274409770965576,
4.031247138977051,
0
],
[
0,
0,
15.184409141540527
]
] |
[
[
0.060816001147031784,
0.046973999589681625,
4.19163179397583
],
[
0.08930300176143646,
0.029299000278115273,
12.5608549118042
],
[
1.362089991569519,
2.2853500843048096,
4.235747814178467
],
[
1.3360990285873413,
2.2227799892425537,
12.568319320678711
],
[
1.3101359605789185,
-2.1605069637298584,
4.180404186248779
],
[
1.309852957725525,
-2.098961114883423,
12.573440551757812
],
[
2.5860509872436523,
0.10601799935102463,
4.215991020202637
],
[
2.5908689498901367,
0.06657399982213974,
12.55997371673584
],
[
1.3238199949264526,
-0.6758630275726318,
6.328901767730713
],
[
1.3194899559020996,
-0.6758800148963928,
14.603038787841797
],
[
2.6388769149780273,
1.4961440563201904,
6.338996887207031
],
[
2.618112087249756,
1.515516996383667,
14.575177192687988
],
[
2.584151029586792,
-2.8456199169158936,
6.330729007720947
],
[
2.6819510459899902,
-2.8798038959503174,
14.582528114318848
],
[
3.8360159397125244,
-0.6656500101089478,
6.361904144287109
],
[
3.922813892364502,
-0.6900200247764587,
14.551586151123047
],
[
0.04393700137734413,
0.021808000281453133,
0.16659699380397797
],
[
0.03994499891996384,
0.06783899664878845,
8.41447639465332
],
[
3.592534065246582,
-1.784019947052002,
0.15041500329971313
],
[
1.334017038345337,
2.2906200885772705,
8.412104606628418
],
[
1.308316946029663,
-2.195528984069824,
0.16354799270629883
],
[
1.3583790063858032,
-2.168154001235962,
8.363906860351562
],
[
2.5735480785369873,
0.010240999981760979,
0.17340999841690063
],
[
2.591146945953369,
0.07034900039434433,
8.35822582244873
],
[
1.349784016609192,
0.7987970113754272,
2.0976130962371826
],
[
1.3603010177612305,
0.80519700050354,
10.46194076538086
],
[
2.638896942138672,
3.0095651149749756,
2.1619670391082764
],
[
2.590933084487915,
2.973665952682495,
10.48624324798584
],
[
2.5746231079101562,
-1.4391239881515503,
2.155042886734009
],
[
2.6595630645751953,
-1.4283150434494019,
10.480728149414062
],
[
3.9063289165496826,
0.7523099780082703,
2.12272310256958
],
[
3.8850340843200684,
0.7925789952278137,
10.479787826538086
]
] |
[
true,
true,
true
] |
Cu32
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_11_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2710/MD_9528764851809222476042710.json
| null |
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
{"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"}
|
PO_1006149463384215591289469
|
1006149463384215591289469905289048320775317269606515710208207410123597687302478419735330267811769598619182089446251535853512342708794770096509166227018725
| 2025-04-16T17:11:10
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -118.613937
|
[
[
-0.027974719181656837,
0.11099576205015182,
-0.5639194846153259
],
[
-0.38050317764282227,
-0.02522115968167782,
0.007585570216178894
],
[
-0.049174100160598755,
0.24900388717651367,
-0.023305699229240417
],
[
0.6605711579322815,
-0.15832775831222534,
-0.3387935161590576
],
[
-0.24402567744255066,
-0.16879728436470032,
-0.4189022183418274
],
[
0.09267199784517288,
0.032962698489427567,
0.39955487847328186
],
[
-0.11057358235120773,
0.8595830202102661,
0.032779429107904434
],
[
-0.268865704536438,
0.13041970133781433,
-0.2111154943704605
],
[
0.10688977688550949,
0.1556837558746338,
-1.0414663553237915
],
[
0.09206955879926682,
0.2074326127767563,
-0.027935979887843132
],
[
-0.019391629844903946,
-0.5811538696289062,
-0.05060683935880661
],
[
0.7331026196479797,
-0.17388859391212463,
0.019026320427656174
],
[
-0.06635493785142899,
0.13170209527015686,
0.18468908965587616
],
[
0.014228579588234425,
0.2652362287044525,
-0.043705761432647705
],
[
-0.21258528530597687,
-0.9570187330245972,
0.10835053026676178
],
[
-0.6323878169059753,
-0.1651104837656021,
-0.16783513128757477
],
[
0.2737976610660553,
0.033555109053850174,
0.5786991119384766
],
[
-0.17468084394931793,
0.10100193321704865,
-0.20368123054504395
],
[
0.35547003149986267,
0.818854570388794,
-0.17632977664470673
],
[
0.5645387172698975,
0.2251013070344925,
-0.42405882477760315
],
[
-0.038686029613018036,
-0.011096470057964325,
1.1877907514572144
],
[
0.18510252237319946,
0.12889109551906586,
-0.12094362825155258
],
[
-0.10290665924549103,
0.09053242206573486,
-0.06912747770547867
],
[
-0.7342137098312378,
-0.013332700356841087,
-0.16597703099250793
],
[
0.04178240895271301,
0.11409386992454529,
1.4383758306503296
],
[
-0.12779270112514496,
-0.013927309773862362,
0.22091645002365112
],
[
0.15404771268367767,
-0.9565564393997192,
-0.35663819313049316
],
[
-0.16865262389183044,
-0.14046041667461395,
-0.02950144000351429
],
[
0.07538466155529022,
-0.02846004068851471,
0.13467605412006378
],
[
0.0021412998903542757,
-0.10580862313508987,
-0.025647489354014397
],
[
-0.01460547000169754,
-0.032445549964904785,
0.18668808043003082
],
[
0.07894174009561539,
-0.22746793925762177,
-0.20701421797275543
],
[
-0.05618124082684517,
0.10204975306987762,
0.1694987416267395
]
] |
[
[
24.941255569458008,
0.8294320106506348,
-0.41464799642562866
],
[
0.8294320106506348,
25.337167739868164,
0.33285099267959595
],
[
-0.41464799642562866,
0.33285099267959595,
25.37533187866211
]
] | true
| null | null | null | null | null | 1.443499
| 0.538835
| null |
CO_4664732695641235509247897
|
4664732695641235509247897418270540142664211816050129238457499881319747126028617864212892365174276846542414715433553165445778556149743067440250422936469694
|
2637557517345174769062266218921841853567355084815772510418972313892122276570146031441082430828251020909317202907768720537064004260930102350094369287683086
|
[
[
7.242524147033691,
0,
0
],
[
0,
7.242524147033691,
0
],
[
0,
0,
7.242524147033691
]
] |
[
[
0.05315599963068962,
0.03742799907922745,
6.926176071166992
],
[
1.9081740379333496,
1.8575279712677002,
0.05074099823832512
],
[
0.05830800160765648,
2.241086006164551,
1.8965599536895752
],
[
2.193692922592163,
0.10549899935722351,
1.8997100591659546
],
[
3.7128279209136963,
0.06347200274467468,
0.011464999988675117
],
[
5.49232816696167,
1.8490849733352661,
0.017813000828027725
],
[
3.715955972671509,
1.8909419775009155,
1.853232979774475
],
[
5.167061805725098,
0.02528100088238716,
1.9019320011138916
],
[
0.034974001348018646,
3.651171922683716,
0.0648920014500618
],
[
1.8408130407333374,
5.463396072387695,
0.07991199940443039
],
[
0.042256999760866165,
5.2090301513671875,
1.8740090131759644
],
[
1.906633973121643,
3.697721004486084,
1.853898048400879
],
[
3.687875986099243,
3.6549179553985596,
0.01248599961400032
],
[
5.487912178039551,
5.449663162231445,
0.07385200262069702
],
[
3.677773952484131,
5.486997127532959,
1.819324016571045
],
[
5.4336748123168945,
3.7042651176452637,
1.9026930332183838
],
[
0.017014000564813614,
0.031052999198436737,
3.965851068496704
],
[
1.873453974723816,
1.8393980264663696,
3.733609914779663
],
[
7.241878032684326,
1.8906209468841553,
5.484910011291504
],
[
1.9095209836959839,
7.237705230712891,
5.522508144378662
],
[
3.676345109939575,
0.05164700001478195,
3.681581974029541
],
[
5.458299160003662,
1.8505140542984009,
3.693804979324341
],
[
3.688744068145752,
1.8598599433898926,
5.484068870544434
],
[
5.443502902984619,
0.02857000008225441,
5.4949870109558105
],
[
0.05315399914979935,
3.69166898727417,
3.6608850955963135
],
[
1.8676090240478516,
5.509241104125977,
3.621584892272949
],
[
0.034161001443862915,
5.450615882873535,
5.513329982757568
],
[
1.8761570453643799,
3.6994380950927734,
5.484899044036865
],
[
3.647420883178711,
3.6824920177459717,
3.663217067718506
],
[
5.4778900146484375,
5.498191833496094,
3.680711030960083
],
[
3.667220115661621,
5.474513053894043,
5.456325054168701
],
[
5.463500022888184,
3.713284969329834,
5.493982791900635
],
[
0.06593000143766403,
0.11582200229167938,
1.795549988746643
]
] |
[
true,
true,
true
] |
Cu33
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 33
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_0_mp-30_interstitials_FCC2_interOh_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/1936/MD_7876487181888821678431936.json
| null |
{"materials-project-id": "mp-30", "hash": "7876487181888821678431936765949204563993039704321226337025456982326490818422212352824109087993382292227037837563119802330326948276325205728951171598043479", "id": "MD_7876487181888821678431936"}
|
{"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"}
|
PO_1003531880087155331731189
|
10035318800871553317311897379788761279474735411337045074456003452860421947322937362202418914496227502049406341555307726364764885711012212815173943282896827
| 2025-04-17T17:45:49
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -54.142136
|
[
[
-0.7781531810760498,
0.14388425648212433,
0.23149634897708893
],
[
-0.6076624393463135,
-0.0964602679014206,
-0.2988477647304535
],
[
-0.6454878449440002,
-0.155051127076149,
-0.5699740648269653
],
[
-0.3193477392196655,
-0.011665239930152893,
0.41661596298217773
],
[
0.27557480335235596,
0.17829769849777222,
0.35065335035324097
],
[
0.23865683376789093,
-0.19996744394302368,
-0.19461935758590698
],
[
0.3687087595462799,
-0.28350481390953064,
-0.4009336233139038
],
[
0.16958923637866974,
-0.2724875509738922,
0.1872553527355194
],
[
0.2907779812812805,
-0.2741980254650116,
0.010835579596459866
],
[
-0.11376488953828812,
0.6033582091331482,
0.06949006021022797
],
[
0.058578621596097946,
0.4424304962158203,
0.5220146775245667
],
[
-0.05949278175830841,
-0.49103084206581116,
-0.3177149295806885
],
[
0.3720616102218628,
-0.14270739257335663,
0.011804940178990364
],
[
0.15579882264137268,
0.35389968752861023,
-0.07802218943834305
],
[
0.29909250140190125,
0.1081840991973877,
-0.06516335904598236
],
[
0.30809739232063293,
0.10729850083589554,
0.12168736755847931
]
] |
[
[
-6.618177890777588,
0.695589005947113,
0.19545599818229675
],
[
0.695589005947113,
-10.714240074157715,
0.061253998428583145
],
[
0.19545599818229675,
0.061253998428583145,
-8.776238441467285
]
] | true
| null | null | null | null | null | 0.874966
| 0.531253
| null |
CO_1101214088235286147519560
|
11012140882352861475195605457099950059654464651223171083947144526950867859494993122462009234341489354373551761366013559356115469497697742497906975828884339
|
12396815437847639110553881398093526455490373462427074584468929384227869081624709879792956005206458061717629537841974559128657599309012618943188304249498957
|
[
[
7.637864112854004,
0,
0
],
[
0,
5.875279903411865,
0
],
[
0,
0,
5.504092216491699
]
] |
[
[
0.06894499808549881,
0.022797999903559685,
0.0256779994815588
],
[
0.07180199772119522,
0.04064600169658661,
2.857379913330078
],
[
0.030479000881314278,
3.0471088886260986,
0.1416260004043579
],
[
7.632668972015381,
3.059098958969116,
2.746756076812744
],
[
3.020267963409424,
0.013229000382125378,
0.039381999522447586
],
[
2.983017921447754,
0.09602700173854828,
2.792720079421997
],
[
2.967434883117676,
3.0255401134490967,
0.07913000136613846
],
[
2.9530370235443115,
3.015768051147461,
2.818660020828247
],
[
1.426743984222412,
1.5566790103912354,
1.4338430166244507
],
[
1.4959620237350464,
1.47542405128479,
4.194149017333984
],
[
1.5011290311813354,
4.442366123199463,
1.37984299659729
],
[
1.510746955871582,
4.510429859161377,
4.215732097625732
],
[
4.454357147216797,
1.6066529750823975,
1.4290109872817993
],
[
4.540256977081299,
1.4082030057907104,
4.217534065246582
],
[
4.510170936584473,
4.405171871185303,
1.4706059694290161
],
[
4.5022969245910645,
4.419206142425537,
4.125844955444336
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_0_13"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0125/MD_9023465436536084198450125.json
| null |
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
{"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"}
|
PO_4958898376033076736199904
|
4958898376033076736199904043217644594761943259603313051269149997294283013831746856943347769980476952430938119422597403902163607350518987024833667754845111
| 2025-04-16T15:44:05
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| 2.11757
|
[
[
5.633530616760254,
9.961896896362305,
17.186519622802734
],
[
6.3065571784973145,
7.041581153869629,
-2.6058571338653564
],
[
1.7816976308822632,
-5.7345147132873535,
16.749834060668945
],
[
3.6163852214813232,
-1.4335886240005493,
-1.2727572917938232
],
[
-1.4653549194335938,
8.907297134399414,
23.884735107421875
],
[
0.43007639050483704,
3.6014044284820557,
0.09204384684562683
],
[
-1.472957730293274,
0.05028491094708443,
18.927871704101562
],
[
-1.1731005907058716,
-1.4833946228027344,
-0.5909742116928101
],
[
0.9252013564109802,
0.7016361355781555,
0.7152081727981567
],
[
0.491764634847641,
0.39746102690696716,
-16.146800994873047
],
[
-0.4034079611301422,
-3.5360047817230225,
0.28372249007225037
],
[
1.3189703226089478,
-2.643050193786621,
-26.318445205688477
],
[
-3.4402084350585938,
0.8488994836807251,
1.3476378917694092
],
[
-1.8190523386001587,
-1.9005992412567139,
-15.735791206359863
],
[
-6.848113536834717,
-6.108613014221191,
2.758636236190796
],
[
-3.882510185241699,
-8.663881301879883,
-19.273805618286133
]
] |
[
[
61.359703063964844,
5.053491115570068,
-11.053873062133789
],
[
5.053491115570068,
229.48538208007812,
1.34524405002594
],
[
-11.053873062133789,
1.345242977142334,
151.71896362304688
]
] | true
| null | null | null | null | null | 26.483692
| 12.553664
| null |
CO_7487670366535678402721943
|
7487670366535678402721943363439839101045242396629316188139038878602598731266578008989465940917366953117915519896563874335871412461722295602475630342739019
|
6773115533578663449031652560331848863331515765869523926391036825809514764914040010101042771061124097103993586400513274959807394119719885296956072838278888
|
[
[
5.346505165100098,
0,
0
],
[
0,
5.346505165100098,
0
],
[
1.5026170015335083,
0,
5.008724212646484
]
] |
[
[
0.07308100163936615,
0.017434999346733093,
0.061581000685691833
],
[
5.4382829666137695,
0.026889000087976456,
2.8401100635528564
],
[
0.020841000601649284,
3.0001471042633057,
0.036194998770952225
],
[
5.390900135040283,
3.000056028366089,
2.8003299236297607
],
[
2.9642789363861084,
0.04694800078868866,
0.08935999870300293
],
[
2.9727189540863037,
0.041349999606609344,
2.7997701168060303
],
[
2.9371800422668457,
2.9623539447784424,
0.09526900202035904
],
[
3.0374910831451416,
3.0298869609832764,
2.8392109870910645
],
[
1.4950569868087769,
1.5383199453353882,
1.3925960063934326
],
[
1.5125750303268433,
1.5115100145339966,
4.162848949432373
],
[
1.56210196018219,
4.472107887268066,
1.459921956062317
],
[
1.5573110580444336,
4.408578872680664,
4.18396520614624
],
[
4.491250038146973,
1.4920070171356201,
1.4138339757919312
],
[
4.463281154632568,
1.541735053062439,
4.19260311126709
],
[
4.4482550621032715,
4.44550895690918,
1.4179320335388184
],
[
4.4977498054504395,
4.4106669425964355,
4.183529853820801
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_3_mp-1010136_elastic_B222_dist03_10_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0125/MD_9023465436536084198450125.json
| null |
{"materials-project-id": "mp-1010136", "hash": "9023465436536084198450125260887540815347432608030255601143168665201972997876430378573817990288567142892702987114847153834845499711503008116889265087350967", "id": "MD_9023465436536084198450125"}
|
{"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"}
|
PO_4965013394131247067523766
|
4965013394131247067523766834972818368290366060781167310509349953887846995186881481194008802642391476636370897367400664932124593695537209731731356363507646
| 2025-04-16T18:26:51
|
DS_dc3o40aou2le_0
| 1
|
VASP
|
DFT-PBE
| -108.447449
|
[
[
-0.36768150329589844,
-0.16690126061439514,
-0.055467840284109116
],
[
-0.8549920916557312,
-0.02172715961933136,
-0.04526123031973839
],
[
-0.2253657728433609,
0.35165953636169434,
0.12710511684417725
],
[
-0.2481316328048706,
0.5648468136787415,
-0.10374186187982559
],
[
-0.36802414059638977,
-0.4910541772842407,
-0.19302082061767578
],
[
-0.3460477292537689,
-0.6042518615722656,
-0.41964709758758545
],
[
0.3234364986419678,
0.1825137883424759,
0.14944617450237274
],
[
0.49535825848579407,
-0.014186070300638676,
-0.3908138573169708
],
[
-0.2887657880783081,
0.20626598596572876,
-0.15973146259784698
],
[
-0.549010157585144,
0.28908970952033997,
0.8514660596847534
],
[
0.16373570263385773,
0.33463573455810547,
0.06333132833242416
],
[
0.36859437823295593,
0.3352087438106537,
0.2708280682563782
],
[
0.30696868896484375,
-0.12836964428424835,
0.08734706789255142
],
[
0.480307400226593,
-0.6786584258079529,
0.17311258614063263
],
[
0.5656898021697998,
-0.09628830850124359,
0.009616670198738575
],
[
0.5248592495918274,
0.18503476679325104,
-0.030316980555653572
],
[
-0.5615550875663757,
-0.13768616318702698,
-0.17491333186626434
],
[
-0.522206723690033,
0.0011103800497949123,
-0.1983693391084671
],
[
-0.16762757301330566,
0.3087138235569,
0.132857084274292
],
[
-0.29046520590782166,
0.4134777784347534,
-0.3683272898197174
],
[
-0.3901333510875702,
-0.2874848246574402,
-0.23736603558063507
],
[
-0.23472270369529724,
-0.3102632462978363,
0.2966870665550232
],
[
0.191420316696167,
0.22143420577049255,
-0.7503890991210938
],
[
0.1155371367931366,
-0.12621387839317322,
-0.0077001601457595825
],
[
-0.3613509237766266,
0.1055169403553009,
-0.08746600896120071
],
[
-0.14483791589736938,
0.02164698950946331,
0.41433078050613403
],
[
0.26898136734962463,
0.11241009831428528,
0.06098553165793419
],
[
0.23436112701892853,
0.19937221705913544,
0.06176666170358658
],
[
0.31134459376335144,
-0.6383697390556335,
0.452891081571579
],
[
0.21446256339550018,
-0.4236985146999359,
-0.0528915710747242
],
[
0.6623817682266235,
0.182552307844162,
0.18916650116443634
],
[
0.6907837390899658,
0.09777408093214035,
-0.06624002754688263
]
] |
[
[
-41.89388656616211,
0.5094839930534363,
0.4904389977455139
],
[
0.5094839930534363,
-35.85539627075195,
0.24480099976062775
],
[
0.4904389977455139,
0.24480099976062775,
-29.247867584228516
]
] | true
| null | null | null | null | null | 1.053556
| 0.55833
| null |
CO_7431244773429529797469020
|
7431244773429529797469020812731133308615982905815992153144591371592674922320982402118543670147961915911818690628488983071221264036706173057603358243929402
|
12676448472093041787869208430076601691907433467790863419074630126176453474364479408752755571708019972969514754946448277647979921873385531315096406705331889
|
[
[
3.324915885925293,
-4.4299421310424805,
0
],
[
3.324915885925293,
4.4299421310424805,
0
],
[
0,
0,
16.68616485595703
]
] |
[
[
3.2764689922332764,
-4.328310012817383,
4.231723785400391
],
[
0.08432900160551071,
0.05094600096344948,
12.561495780944824
],
[
4.586931228637695,
-2.124722957611084,
4.1650071144104
],
[
4.566895008087158,
-2.2007009983062744,
12.574647903442383
],
[
4.635379791259766,
2.2924580574035645,
4.2407050132751465
],
[
4.616466999053955,
2.284432888031006,
12.5839262008667
],
[
2.5654489994049072,
0.010338000021874905,
4.199551105499268
],
[
2.596108913421631,
0.06037899851799011,
12.60566520690918
],
[
1.3321870565414429,
-0.7107980251312256,
6.335585117340088
],
[
1.366212010383606,
-0.7087259888648987,
14.572151184082031
],
[
2.6382529735565186,
1.6234430074691772,
6.26046085357666
],
[
2.5638930797576904,
1.5745890140533447,
14.611560821533203
],
[
2.640528917312622,
-2.938826084136963,
6.282288074493408
],
[
2.5525588989257812,
-2.8269829750061035,
14.621192932128906
],
[
3.89194393157959,
-0.6427609920501709,
6.281681060791016
],
[
3.906964063644409,
-0.7174829840660095,
14.677263259887695
],
[
3.3975000381469727,
-4.3216872215271,
0.06909500062465668
],
[
0.035307999700307846,
0.004714000038802624,
8.419896125793457
],
[
4.6228461265563965,
-2.141256093978882,
0.017381999641656876
],
[
4.613345146179199,
-2.1469459533691406,
8.472749710083008
],
[
4.6133198738098145,
2.238142967224121,
0.11535400152206421
],
[
4.626585006713867,
2.1946070194244385,
8.321229934692383
],
[
2.6289310455322266,
-0.005291000008583069,
0.1428299993276596
],
[
2.6638500690460205,
0.1018500030040741,
8.371939659118652
],
[
1.3416800498962402,
0.7598289847373962,
2.1598970890045166
],
[
1.2808159589767456,
0.7421079874038696,
10.420166015625
],
[
2.668262004852295,
3.011284112930298,
2.093245029449463
],
[
2.6459290981292725,
2.9909279346466064,
10.511127471923828
],
[
2.633042097091675,
-1.491711974143982,
2.0799360275268555
],
[
2.6079049110412598,
-1.4826040267944336,
10.469502449035645
],
[
3.910181999206543,
0.7089020013809204,
2.1395950317382812
],
[
3.8291399478912354,
0.7543619871139526,
10.52181625366211
]
] |
[
true,
true,
true
] |
Cu32
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Cu_iter0_T350_1_mp-989695_elastic_B222_dist03_0_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2710/MD_9528764851809222476042710.json
| null |
{"materials-project-id": "mp-989695", "hash": "9528764851809222476042710287434904452974295331793514297456432869021422888186293728034605436521615403216336741915436997874183701334979798960541055078530074", "id": "MD_9528764851809222476042710"}
|
{"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"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Cu. ColabFit, 2023. https://doi.org/10.60732/e0a72dd8
Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Cu. ColabFit, 2023. https://doi.org/10.60732/e0a72dd8This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_dc3o40aou2le_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
23-Single-Element-DNPs RSCDD 2023-Cu
Description
Configurations of Cu 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.
Dataset authors
Christopher M. Andolina, Wissam A. Saidi
Publication
https://doi.org/10.1039/D3DD00046J
Original data link
https://github.com/saidigroup/23-Single-Element-DNPs
License
GPL-3.0-only
Number of unique molecular configurations
3355
Number of atoms
96328
Elements included
Cu
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 17
Size of downloaded dataset files:
4 MB
Size of the auto-converted Parquet files:
4 MB
Number of rows:
6,723