HME21 - High-temperature Multi-Element 2021 -- ColabFit
Collection
Datasets from HME21 in ColabFit format
•
3 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_1002199890626971350535556
|
10021998906269713505355568956287217879720925483352530712955505971898435498550850607151771354109609159680538893087778388623294596586685483211454061752748169
| 2025-04-17T17:56:16
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -125.67273
|
[
[
-0.36255328,
-0.11164146,
-0.41017463
],
[
1.28778192,
0.2961606,
0.12642039
],
[
-0.05815809,
-0.08748051,
1.65699192
],
[
1.33010547,
-0.21560271,
0.884789
],
[
1.50529726,
-1.18150598,
0.94497805
],
[
-1.42664209,
0.05734021,
0.93278804
],
[
-0.55824881,
3.0943671,
-0.6293004
],
[
0.25964867,
-2.38841855,
1.49317979
],
[
0.58614485,
-4.06212255,
1.15461345
],
[
-0.63652413,
0.00705418,
-0.5143441
],
[
0.40150294,
-1.56517001,
0.32145451
],
[
0.96199198,
-0.06043326,
-2.53788571
],
[
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0.99917739,
-0.7918039
],
[
0.1214682,
0.88262452,
-2.02594397
],
[
-2.3385464,
0.25406589,
1.45324862
],
[
0.23199353,
-0.46988949,
0.45996984
],
[
0.25262276,
0.37301901,
0.27494099
],
[
-0.76763047,
1.74327223,
-1.55090368
],
[
-0.14076897,
2.30918569,
0.60197011
],
[
2.4440211,
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0.13085621
],
[
1.06621107,
0.12673001,
-2.33083387
],
[
0.16403105,
-0.14887266,
-0.05928203
],
[
0.6407589,
0.40065613,
-0.06204396
],
[
-2.01566641,
-1.37766493,
2.53865496
],
[
-1.25401707,
-0.56233163,
0.7809871
],
[
3.58747731,
-0.95658041,
-2.05604663
],
[
0.65971241,
0.97541768,
-0.23809022
],
[
-1.01189764,
0.06261965,
0.96565649
],
[
-0.70934559,
0.11752112,
-0.33780453
],
[
-1.7321174,
0.98097943,
0.83929619
],
[
-1.35833767,
1.39174288,
-2.21596142
],
[
-0.26221095,
0.0298534,
0.1996234
]
] |
[] | null | null | null | null | null | null | 4.263512
| 1.919346
| null |
CO_1254423696927585372263735
|
12544236969275853722637350266157353972773461042978823273160565469682899746787776313586693634215265201088146978581557033126063312208040433272514471095198739
|
340457300030105966629625556723901888935332027276251032710854690091130403548012983064216986028356879311588268265100120160155113736648313469886721041440529
|
[
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0
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[
0,
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0
],
[
0,
0,
8.8
]
] |
[
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[
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[
1.73834126,
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8.38550328
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[
3.80312152,
2.30057212,
6.65689992
],
[
2.01869747,
6.89351062,
7.81311907
],
[
3.21090282,
8.21697281,
4.34683322
],
[
1.57811368,
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1.07535639
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[
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6.11439189
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[
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[
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[
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4.47105657
],
[
3.96798239,
6.11035022,
4.17213007
],
[
6.92090379,
3.69767728,
4.7419387
],
[
6.2613694,
4.6018559,
1.52429684
],
[
3.93823135,
8.15948179,
0.51912362
],
[
7.84853828,
4.17115503,
0.36422989
],
[
1.49769796,
5.99642481,
3.90000653
],
[
0.81678212,
0.65556885,
3.85244983
],
[
2.09653057,
0.18434645,
1.76896218
],
[
8.22192254,
3.22007057,
6.68916274
],
[
0.75297156,
3.69319975,
4.54947715
],
[
6.37300171,
7.89995703,
4.85969669
]
] |
[
true,
true,
true
] |
Cr8Fe8P8Zn8
|
CrFePZn
|
ABCD
|
[
"Cr",
"Fe",
"P",
"Zn"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
24,
24,
24,
24,
24,
24,
24,
24,
15,
15,
15,
15,
15,
15,
15,
15,
26,
26,
26,
26,
26,
26,
26,
26
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2129"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1002352676770652721777667
|
10023526767706527217776678428600757896797036093821212349397115663324712986227384455534903438337412968487933365407244531459372040586975266731314900608610458
| 2025-04-16T16:29:25
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -41.467097
|
[
[
-1.08860839,
0.04743521,
-1.0124373
],
[
2.57455961,
0.79109167,
0.57875703
],
[
1.39455381,
-0.73603951,
2.05419228
],
[
-2.09838786,
1.26845517,
0.44334365
],
[
1.24284704,
-1.63829679,
0.13894965
],
[
0.31644711,
-1.35020977,
0.02074783
],
[
-1.2473372,
-0.41205246,
-0.31994457
],
[
0.12362486,
0.92993874,
-1.0753883
],
[
-0.79367824,
0.99041778,
-0.92648364
],
[
-0.95721048,
-0.13128691,
0.95716836
],
[
0.33182632,
-2.26990982,
-0.82476975
],
[
0.90395176,
1.681347,
0.28348941
],
[
-0.74344005,
0.23602879,
-0.38291805
],
[
-0.5804264,
1.27143881,
-1.3207654
],
[
1.97753487,
-0.46784456,
0.51920758
],
[
-1.35625676,
-0.21051333,
0.8668512
]
] |
[] | null | null | null | null | null | null | 2.75484
| 1.835153
| null |
CO_5366942907414948084736158
|
5366942907414948084736158662269681695939160563521547278606105959849587128249629662211142240951528743125972326112719717820193924848221053639037160549432939
|
2012411351984020809080458845030717774102753115499921878160364157152465220338971632499292361059924323072670943413327122343076095604302041587767761636967508
|
[
[
7,
0,
0
],
[
0,
7,
0
],
[
0,
0,
7
]
] |
[
[
6.10687819,
1.34620815,
6.87943928
],
[
1.49822596,
3.508225,
0.82095867
],
[
0.14187712,
5.13046779,
2.39127476
],
[
5.04315728,
6.10461096,
1.28278787
],
[
2.589783,
3.36363412,
5.52112232
],
[
2.77646586,
2.42065264,
3.05200112
],
[
6.61416154,
4.05636763,
6.75905188
],
[
3.06367348,
4.81932073,
2.98610921
],
[
1.35807707,
4.92367078,
4.85755382
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[
0.69373248,
0.6660178,
4.14675569
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[
2.04744134,
0.64092434,
0.62794564
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[
3.08341418,
6.6696777,
4.44799075
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[
6.53851814,
2.18372252,
2.18501794
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[
5.09405309,
5.0222193,
5.35539102
],
[
3.9708088,
2.91100649,
0.27892718
],
[
5.37973268,
2.23327419,
4.40767306
]
] |
[
true,
true,
true
] |
AgAlAuBaCaKLiMgNa2PPdPtSn2Zn
|
AgAlAuBaCaKLiMgNa2PPdPtSn2Zn
|
A2B2CDEFGHIJKLMN
|
[
"Ag",
"Al",
"Au",
"Ba",
"Ca",
"K",
"Li",
"Mg",
"Na",
"P",
"Pd",
"Pt",
"Sn",
"Zn"
] |
[
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.125,
0.0625
] |
[
15,
47,
50,
50,
3,
11,
11,
78,
13,
20,
56,
30,
79,
19,
46,
12
] | 16
| 14
| 3
|
[
1,
1,
1
] |
[
"hme21_test_188"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1001597809038453488793585
|
10015978090384534887935854587975861507250156006139027743652523212884965644723232049178040631323003589339573839473757544819580245072571180404398775019705954
| 2025-04-16T16:04:42
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -93.118864
|
[
[
-3.50440379,
-0.80903997,
0.16478135
],
[
0.13199604,
-2.30479441,
-0.55336859
],
[
0.01231929,
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-0.42988711
],
[
-2.83161805,
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0.10179608
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[
0.67275716,
1.70145914,
0.9208333
],
[
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1.44624154
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[
2.50833664,
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[
1.99047842,
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2.78217355
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[
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4.67384901,
-1.18055169
],
[
0.97556714,
2.95374778,
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[
1.02992688,
2.99583524,
-2.21900862
],
[
0.27628929,
2.42619516,
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[
0.64013201,
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0.66708548
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[
0.55408927,
0.17681851,
3.38463254
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[
1.1334725,
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[
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[
1.1347478,
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[
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0.65305842
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[
2.902303,
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[
0.16782642,
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2.3815867
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[
0.46011921,
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[
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[
1.67217823,
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[
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[
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0.36803787
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[
0.39147552,
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0.46141986
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[
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2.3491917
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[
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[
2.26813813,
1.39835382,
1.34393144
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[
-0.85963371,
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0.82205967
],
[
1.45674936,
0.69607884,
-0.44862984
],
[
-1.70995773,
2.71260412,
-1.32445824
]
] |
[] | null | null | null | null | null | null | 4.844889
| 2.828923
| null |
CO_1114620556110274108293609
|
11146205561102741082936097791851008879811343524325864538079909405756382966825725230087774717473961372773099432729033699625612096707583248226738478843306824
|
7149115161027872429211462914301162700142208050036417340240652759628838711064297851282482760599229341703866096244951229343812247765741218397644585071707818
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
8.65592455,
3.80416696,
2.3024753
],
[
0.33533905,
6.8379835,
5.14387861
],
[
1.29851656,
7.79648575,
8.42070266
],
[
0.37569734,
3.96269139,
7.37796154
],
[
4.56531486,
8.63285298,
8.04613577
],
[
4.74565274,
8.24937599,
2.5544999
],
[
6.9839902,
6.60180893,
1.88632866
],
[
3.29058022,
3.51287191,
7.56257559
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[
7.18110228,
1.53881244,
5.3586771
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[
6.07865579,
1.55153874,
1.69694994
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[
2.02955078,
3.5107915,
4.80819073
],
[
4.45079624,
7.10819331,
5.97077677
],
[
1.23687001,
8.15941676,
2.42098815
],
[
4.22607926,
1.2006287,
4.91534111
],
[
3.84102074,
5.44051429,
3.21761097
],
[
5.97007646,
4.65995939,
7.51413714
],
[
1.31510386,
1.58481858,
3.2898433
],
[
1.51885668,
1.57957096,
5.79858066
],
[
5.79059668,
6.057975,
4.59387676
],
[
7.41898142,
8.73816231,
3.42085902
],
[
1.67525213,
5.30551454,
2.46187357
],
[
6.15889551,
3.763111,
3.78257396
],
[
2.30160568,
3.23132119,
1.75082706
],
[
7.61586945,
0.55386426,
0.05329632
],
[
4.59152795,
4.12976379,
5.30286777
],
[
6.62035484,
2.54886984,
7.77612062
],
[
7.33295015,
8.3245609,
6.08960774
],
[
3.04035028,
5.65185641,
6.79630081
],
[
8.40549494,
0.99191083,
1.83307784
],
[
5.3941191,
4.51973905,
1.07120957
],
[
2.41223541,
8.20727116,
4.8256985
],
[
3.94263883,
1.84359754,
2.75615657
]
] |
[
true,
true,
true
] |
Ba8Co8Ni8Pt8
|
BaCoNiPt
|
ABCD
|
[
"Ba",
"Co",
"Ni",
"Pt"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
78,
78,
78,
78,
78,
78,
78,
78,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
28,
28,
28
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1066"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4922172271952809866949337
|
4922172271952809866949337247781549527549174214524980061881093607323251108548447417014177978315189656684422055745486033254169076344301552010278033643501333
| 2025-04-16T20:22:06
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -132.809349
|
[
[
-1.1749034,
-0.93776361,
-0.61056371
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AgBaCuFMg2MnMoNNiPtRhRuSSnV
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DS_cpgyq72fs7uk_0
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1000023667056606886395646
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| 2025-04-16T15:43:19
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 18.553331
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BaClCrCuLiMg2MoOPPdRhScSiSnZn
|
BaClCrCuLiMg2MoOPPdRhScSiSnZn
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A2BCDEFGHIJKLMNO
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| 15
| 3
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[
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1,
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1002615800637363148528011
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| 2025-04-16T16:33:13
|
DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| 49.547541
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[] | null | null | null | null | null | null | 7.321394
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CO_2303299445753977410607155
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Ba32
|
Ba
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A
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[
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[
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1002895193163161804083668
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| 2025-04-16T22:03:29
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 3.20664
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CO_1334779051510437576525734
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[
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true
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Cr8K8Na16
|
CrKNa2
|
A2BC
|
[
"Cr",
"K",
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[
0.25,
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11
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| 3
| 3
|
[
1,
1,
1
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[
"hme21_test_1623"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_1003090452971923007292001
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| 2025-04-16T20:30:11
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -91.445011
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[
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[
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[] | null | null | null | null | null | null | 7.554979
| 2.060852
| null |
CO_5743841213875279491654246
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[
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[
true,
true,
true
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Cr8Mg8Sn8Zn8
|
CrMgSnZn
|
ABCD
|
[
"Cr",
"Mg",
"Sn",
"Zn"
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[
0.25,
0.25,
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0.25
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30,
30,
30,
50,
50,
50,
50,
50,
50,
50,
50
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_923"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1003259584600862481826559
|
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| 2025-04-16T15:41:55
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -116.122498
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[
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DS_cpgyq72fs7uk_0
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PO_4937104279546269448734589
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| 2025-04-17T18:48:22
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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AgCuRuSi
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ABCD
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1004069841320385805716944
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| 2025-04-16T18:54:58
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 8.159119
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CO_4873407044463516868863012
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Al28Sc4
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Al7Sc
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A7B
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| 2
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1005384899597622411431711
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| 2025-04-17T17:45:49
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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true,
true,
true
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Al16V16
|
AlV
|
AB
|
[
"Al",
"V"
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[
0.5,
0.5
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23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1372"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1005452120540178293610546
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| 2025-04-16T21:37:22
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -163.646126
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[] | null | null | null | null | null | null | 4.627256
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CO_9369455042678035770908000
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[
true,
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true
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Co4Cr4Ni4O4Sc4Ti4V8
|
CoCrNiOScTiV2
|
A2BCDEFG
|
[
"Co",
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"Ni",
"O",
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[
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21,
21,
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21,
28,
28,
28,
28
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| 7
| 3
|
[
1,
1,
1
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[
"hme21_test_2001"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1005585103842759189096074
|
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| 2025-04-16T15:09:29
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
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DFT-PBE
| -24.70776
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[
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[
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[] | null | null | null | null | null | null | 4.788492
| 2.149303
| null |
CO_1072240031197661224940497
|
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[
true,
true,
true
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AgCuFeIrNPbSiZn
|
AgCuFeIrNPbSiZn
|
ABCDEFGH
|
[
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[
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[
7,
30,
26,
14,
82,
77,
29,
47
] | 8
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1648"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_1005605842348335036085704
|
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| 2025-04-16T19:00:21
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -23.777334
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[
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[
0.01985277,
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]
] |
[] | null | null | null | null | null | null | 12.601751
| 4.211576
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CO_2747364023118851145463945
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[
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[
true,
true,
true
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CHCaCl2PdPtV
|
CCaCl2HPdPtV
|
A2BCDEFG
|
[
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"H",
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[
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[
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20,
78,
23,
17,
17,
46,
1
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_592"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1005808189343928997650972
|
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| 2025-04-16T15:42:34
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -125.715748
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[
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[
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[] | null | null | null | null | null | null | 4.758311
| 1.821052
| null |
CO_1197712317140486483608654
|
11977123171404864836086540120857840173198174698143218048541094531896453668046774546190486048114944776506925917916837640161909002883314300860643107003007014
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[
true,
true,
true
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Al8Co8Sn8V8
|
AlCoSnV
|
ABCD
|
[
"Al",
"Co",
"Sn",
"V"
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[
0.25,
0.25,
0.25,
0.25
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27,
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27,
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23,
23,
23,
23,
23,
23,
23,
13,
13,
13,
13,
13,
13,
13,
13
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_248"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_1003898966470342849984998
|
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| 2025-04-16T16:29:01
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -28.081153
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[
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[
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[] | null | null | null | null | null | null | 1.963486
| 0.765559
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CO_4327254501411448166279171
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[
true,
true,
true
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CaCrFFe2InScSn
|
CaCrFFe2InScSn
|
A2BCDEFG
|
[
"Ca",
"Cr",
"F",
"Fe",
"In",
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[
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0.25,
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0.125,
0.125
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[
9,
26,
26,
49,
24,
21,
20,
50
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1304"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1003828037399655393510412
|
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| 2025-04-16T19:49:49
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -80.231347
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1.16296698,
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[] | null | null | null | null | null | null | 2.236827
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CO_7816884693435259512048133
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[
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[
true,
true,
true
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Ag28P4
|
Ag7P
|
A7B
|
[
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[
0.875,
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47,
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47,
47,
47,
47,
47,
15,
15,
15,
15
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| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_1713"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4960305702083576592738316
|
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| 2025-04-16T21:14:40
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -105.986419
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[
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[] | null | null | null | null | null | null | 4.566465
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| null |
CO_1097805649003522093951125
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true,
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true
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Ni16Rh16
|
NiRh
|
AB
|
[
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[
0.5,
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] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_345"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_4964217929035723927064435
|
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| 2025-04-16T20:37:32
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -128.102495
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Al2Ca2Cl2F2K2Li4Mn8Na2P2Pt2Rh2Si2
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AlCaClFKLi2Mn4NaPPtRhSi
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A4B2CDEFGHIJKL
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DS_cpgyq72fs7uk_0
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Pb16Ti16
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AB
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Al2BaCo2CuH3Ir2MnMoNNa2Ni3PRuSSi2Sn4TiV2Zn
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A4B3C3D2E2F2G2H2I2JKLMNOPQRS
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4958229773792651355773739
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| 2025-04-17T18:37:27
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -60.385105
|
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[] | null | null | null | null | null | null | 4.73704
| 2.308088
| null |
CO_1142095267805764653815627
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[
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true
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Ag8K8P8Zn8
|
AgKPZn
|
ABCD
|
[
"Ag",
"K",
"P",
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[
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47,
47,
47,
47,
47,
47,
47,
47
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| 4
| 3
|
[
1,
1,
1
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[
"hme21_test_913"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_4965380452169490894162368
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| 2025-04-16T21:56:50
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -69.876588
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[] | null | null | null | null | null | null | 8.174517
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CO_6955570033901738086020244
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true,
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true
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Au16Mg16
|
AuMg
|
AB
|
[
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[
0.5,
0.5
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12,
12,
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12,
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12,
12
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| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_1033"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4967139741546079841328827
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| 2025-04-16T18:44:30
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -63.888374
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[] | null | null | null | null | null | null | 6.515788
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CO_8989950437377223144117027
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Cl16In16
|
ClIn
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AB
|
[
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| 2
| 3
|
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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| 2025-04-16T16:30:40
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Co8Na8Sc8Zn8
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CoNaScZn
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ABCD
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| 3
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_4979379696053659024044668
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| 2025-04-16T21:23:51
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 7.215267
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CO_9373352798264446707950651
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O28Ti4
|
O7Ti
|
A7B
|
[
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[
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| 2
| 3
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[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1008361519177815571832365
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| 2025-04-16T17:42:15
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 6.077918
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CO_3729081301671700550859796
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[
true,
true,
true
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Ru32
|
Ru
|
A
|
[
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[
1
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44
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1008606595022428191839903
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| 2025-04-16T18:47:56
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 11.089887
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CO_1190649994298650174252912
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CBaMoPPbRuVZn
|
BaCMoPPbRuVZn
|
ABCDEFGH
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[
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44,
30
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| 8
| 3
|
[
1,
1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1008687872245037614110120
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| 2025-04-16T21:21:56
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| -102.132674
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CO_1073730185625848721048115
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[
true,
true,
true
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H8In16Pt8
|
HIn2Pt
|
A2BC
|
[
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[
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1,
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| 3
| 3
|
[
1,
1,
1
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[
"hme21_test_1614"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1008723059707441112551178
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| 2025-04-16T21:14:40
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DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -205.759111
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[] | null | null | null | null | null | null | 2.902454
| 1.462025
| null |
CO_1259589132399749072226174
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true,
true,
true
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Sc16Ti16
|
ScTi
|
AB
|
[
"Sc",
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[
0.5,
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| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_1645"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1007091992702701098040901
|
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| 2025-04-16T20:48:50
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -18.905187
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Ni32
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Ni
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A
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1007076357428414655356536
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| 2025-04-16T20:16:40
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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CO_5132475855901364609168635
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K8Mo8Rh8Sc8
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KMoRhSc
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ABCD
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| 4
| 3
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1,
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1008047109925667413723648
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| 2025-04-16T21:57:13
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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[] | null | null | null | null | null | null | 3.601863
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CO_1138755437214873682135591
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CaCuFFeNNiPRu
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CaCuFFeNNiPRu
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ABCDEFGH
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| 8
| 3
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1
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[
"hme21_test_2412"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
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PO_1009558542034239505284048
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| 2025-04-16T16:10:20
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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true,
true,
true
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Li16Mg16
|
LiMg
|
AB
|
[
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[
0.5,
0.5
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3,
3,
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3,
3,
3,
3,
3
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| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_571"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4992642076874792176435752
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| 2025-04-16T18:54:02
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
|
DFT-PBE
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true
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C2Au2Ba2Cr2Ir2Mn2Mo2P2Pd4Pt2Ru2S2Sc2Sn2Zn2
|
AuBaCCrIrMnMoPPd2PtRuSScSnZn
|
A2BCDEFGHIJKLMNO
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[
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79,
24,
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25
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| 15
| 3
|
[
1,
1,
1
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[
"hme21_test_1130"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4973761281867740645553141
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| 2025-04-16T18:49:39
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -127.14598
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[] | null | null | null | null | null | null | 4.600788
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CO_1017301614514146635543367
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true
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H2Ag4Al2Ca2F2Mn2Mo2Na4Pd2Pt2Rh2S2Ti2Zn2
|
Ag2AlCaFHMnMoNa2PdPtRhSTiZn
|
A2B2CDEFGHIJKLMN
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45,
25,
25,
1,
1,
42,
42,
20,
20,
16,
16
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| 14
| 3
|
[
1,
1,
1
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[
"hme21_test_2387"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4984479653745344133024872
|
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| 2025-04-16T18:43:13
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -117.509862
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[
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[
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]
] |
[] | null | null | null | null | null | null | 6.775295
| 2.704689
| null |
CO_9642137173625765612233143
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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HBaKSiTiVZn2
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BaHKSiTiVZn2
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A2BCDEFG
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1011572054360360143085959
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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AuCaFInLi2MnRu
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AuCaFInLi2MnRu
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A2BCDEFG
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1011779862157537551215527
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DS_cpgyq72fs7uk_0
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VASP 5.4.4
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DFT-PBE
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Fe10O20
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FeO2
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A2B
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1012259081859965007530992
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_9809540872312698615708197
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AgBa3CaCo2CrCu3FIn4Ir2KMgMnMoPbPd2RhRu2Si2SnTi
|
AgBa3CaCo2CrCu3FIn4Ir2KMgMnMoPbPd2RhRu2Si2SnTi
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A4B3C3D2E2F2G2H2IJKLMNOPQRST
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| 20
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4445866137754946224629388
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| 2025-04-16T20:40:07
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
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End of preview. Expand
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Cite this dataset
Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., Onodera, T., Ishii, T., Kudo, T., Ono, H., Sawada, R., Ishitani, R., Ong, M., Yamaguchi, T., Kataoka, T., Hayashi, A., Charoenphakdee, N., and Ibuka, T. HME21 test. ColabFit, 2023. https://doi.org/10.60732/bddeac8f
Cite this dataset
Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., Onodera, T., Ishii, T., Kudo, T., Ono, H., Sawada, R., Ishitani, R., Ong, M., Yamaguchi, T., Kataoka, T., Hayashi, A., Charoenphakdee, N., and Ibuka, T. HME21 test. ColabFit, 2023. https://doi.org/10.60732/bddeac8fThis 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_cpgyq72fs7uk_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
HME21 test
Description
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements, used in the training of a universal NNP called PreFerential Potential (PFP). The dataset specifically contains disordered and unstable structures, and structures that include irregular substitutions, as well as varied temperature and density.
Dataset authors
So Takamoto, Chikashi Shinagawa, Daisuke Motoki, Kosuke Nakago, Wenwen Li, Iori Kurata, Taku Watanabe, Yoshihiro Yayama, Hiroki Iriguchi, Yusuke Asano, Tasuku Onodera, Takafumi Ishii, Takao Kudo, Hideki Ono, Ryohto Sawada, Ryuichiro Ishitani, Marc Ong, Taiki Yamaguchi, Toshiki Kataoka, Akihide Hayashi, Nontawat Charoenphakdee, Takeshi Ibuka
Publication
https://doi.org/10.1038/s41467-022-30687-9
Original data link
https://doi.org/10.6084/m9.figshare.19658538.v2
License
CC-BY-4.0
Number of unique molecular configurations
2495
Number of atoms
69572
Elements included
Ag, Al, Au, Ba, C, Ca, Cl, Co, Cr, Cu, F, Fe, H, In, Ir, K, Li, Mg, Mn, Mo, N, Na, Ni, O, P, Pb, Pd, Pt, Rh, Ru, S, Sc, Si, Sn, Ti, V, Zn
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:
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Size of downloaded dataset files:
4.32 MB
Size of the auto-converted Parquet files:
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Number of rows:
2,496