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_1001783445469240967244296
|
10017834454692409672442962413153856638657217385389269200170173549464297871555990594093656922908310768253484550776292992384758054485974481650967443926963476
| 2025-04-16T16:56:16
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -180.512274
|
[
[
1.08424697,
0.74331047,
0.48872481
],
[
0.461737,
0.24985638,
1.14064916
],
[
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1.01283762
],
[
-1.72042993,
0.10164595,
0.89470451
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[
0.1278358,
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[
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1.05327834,
0.3923222
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[
0.76292739,
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[
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[
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[
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[
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[
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[
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[
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[
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[
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1.76647723
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[
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[
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0.17298801
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[
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0.1352873,
-0.27363746
],
[
-0.06637597,
-0.66799351,
-0.71379065
]
] |
[] | null | null | null | null | null | null | 4.221562
| 1.635646
| null |
CO_1223215233055403111038605
|
12232152330554031110386051808517517013156217462676724221753531411763861132509462093846100102897671832609018487439247416220525515761498368753889359724558883
|
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|
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[
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[
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6.91997962
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[
6.98102539,
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6.85470474
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[
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[
4.0341649,
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0.02152172
],
[
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2.05209541
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[
6.20673354,
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2.1340682
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[
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[
4.42383806,
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4.63000094
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[
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[
6.83799741,
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6.7812705
],
[
7.07891342,
7.29026945,
4.38849682
]
] |
[
true,
true,
true
] |
Cr28Pb4
|
Cr7Pb
|
A7B
|
[
"Cr",
"Pb"
] |
[
0.875,
0.125
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
82,
82,
82,
82
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1339"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4934927791926870757588784
|
4934927791926870757588784635581785145754125429831531736387186227932680941571424530744136838065959723609559578123722596746553116172611498794709631275987677
| 2025-04-16T18:22:38
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -24.474648
|
[
[
-0.15920814,
-0.2231136,
0.04775343
],
[
-0.02619002,
0.08340824,
0.00657177
],
[
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1.9096283
],
[
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],
[
0.34031659,
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-0.70645534
],
[
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0.29995862,
0.02964534
],
[
0.80738668,
-0.3044549,
0.04699865
],
[
0.72233196,
-0.16615837,
0.75650327
]
] |
[] | null | null | null | null | null | null | 3.398042
| 1.453812
| null |
CO_1078084674512131098252583
|
10780846745121310982525832400950752624668049950254289980859714934512144045731395111704867513612631264671206616234833953006136762078666647241556846669439985
|
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|
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[
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[
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[
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[
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[
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[
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[
5.58347046,
5.56018866,
4.8807748
],
[
4.49772039,
0.42703505,
8.59418384
]
] |
[
true,
true,
true
] |
C3HAlClFeNa
|
AlC3ClFeHNa
|
A3BCDEF
|
[
"Al",
"C",
"Cl",
"Fe",
"H",
"Na"
] |
[
0.125,
0.375,
0.125,
0.125,
0.125,
0.125
] |
[
11,
1,
6,
6,
6,
13,
17,
26
] | 8
| 6
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1435"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4925710316163895948328351
|
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| 2025-04-16T15:14:03
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -137.268254
|
[
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[
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[
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[
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[
1.82588814,
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0.24417747
]
] |
[] | null | null | null | null | null | null | 4.156898
| 1.866486
| null |
CO_1031689247824083914144631
|
10316892478240839141446315211287641015615400672509773449102208847426576923186520768609971752097359874148174372614156901889675057692554042602180574013725707
|
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|
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[
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5.4568191
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[
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5.08068625
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[
5.29530091,
4.85826634,
3.08472278
]
] |
[
true,
true,
true
] |
C3AuBaCu3FIrLiMn4MoNi4PbPd2PtRh2SiSn2TiVZn
|
AuBaC3Cu3FIrLiMn4MoNi4PbPd2PtRh2SiSn2TiVZn
|
A4B4C3D3E2F2G2HIJKLMNOPQRS
|
[
"Au",
"Ba",
"C",
"Cu",
"F",
"Ir",
"Li",
"Mn",
"Mo",
"Ni",
"Pb",
"Pd",
"Pt",
"Rh",
"Si",
"Sn",
"Ti",
"V",
"Zn"
] |
[
0.03125,
0.03125,
0.09375,
0.09375,
0.03125,
0.03125,
0.03125,
0.125,
0.03125,
0.125,
0.03125,
0.0625,
0.03125,
0.0625,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125
] |
[
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77,
23,
28,
28,
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28,
56,
9,
42,
22,
46,
46,
78,
50,
50,
3,
14,
45,
45,
82
] | 32
| 19
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2409"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1005276474946066340671129
|
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| 2025-04-16T21:43:25
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -108.325828
|
[
[
0.81568572,
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0.04742842
],
[
1.92164734,
0.44843703,
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[
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0.0773371
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[
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[
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[
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[
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[
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[
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[
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],
[
3.10391494,
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3.46408194
],
[
2.43923619,
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],
[
0.18225471,
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In16P16
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InP
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AB
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| 2
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1005401512813643060579179
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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Li32
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Li
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A
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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_1005596409720442824520693
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| 2025-04-16T18:29:46
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DS_vf8hkwxhibio_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 | 5.708387
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CO_1213959603120793040721442
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true
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Ba8Mg8Mn8Ni8
|
BaMgMnNi
|
ABCD
|
[
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[
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| 4
| 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_1003417362088390549576951
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| 2025-04-16T18:28:12
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -75.260233
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DS_vf8hkwxhibio_0
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| 2025-04-16T18:56:45
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
| -135.476691
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[] | null | null | null | null | null | null | 8.130168
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Ag4Cr2Ir4K2Li2Na2Pb2Pt4Rh2S4Sn2V2
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Ag2CrIr2KLiNaPbPt2RhS2SnV
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A2B2C2D2EFGHIJKL
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1005879415840122600863303
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| 2025-04-16T21:43:16
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DS_vf8hkwxhibio_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 | 3.141597
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CO_2738435679853543045612677
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HAuClMgNaPPdRh
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AuClHMgNaPPdRh
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ABCDEFGH
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1006095127493461594909182
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| 2025-04-17T18:48:22
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
| -143.176326
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[] | null | null | null | null | null | null | 7.268259
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CO_5619564881361830675954934
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BaCl2CoFeHKMoNPbPdRuSSiTi2
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A2B2CDEFGHIJKLMN
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| 14
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4958733291278534629451549
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| 2025-04-16T17:19:33
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
| -128.854893
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Al2Ca4Cu2In2Ir2Mn2N4Na4P2Pb2S4Si2
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AlCa2CuInIrMnN2Na2PPbS2Si
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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Ba16Co8Zn8
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Ba2CoZn
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A2BC
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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AlClCo2CrFFeMgMnNa2PbPtRhSSi
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A2B2CDEFGHIJKLMN
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DS_vf8hkwxhibio_0
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DS_vf8hkwxhibio_0
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true
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Fe16Sc16
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FeSc
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AB
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[
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0.5,
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|
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1004866092446723855817775
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| 2025-04-16T16:05:18
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
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[] | null | null | null | null | null | null | 13.052723
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CO_1799355107369664848367647
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true,
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true
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Fe10O20
|
FeO2
|
A2B
|
[
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[
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8,
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8
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| 2
| 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_4975959206912011724515373
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| 2025-04-16T18:14:17
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -122.606613
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[] | null | null | null | null | null | null | 11.878519
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CO_4700728435601903532328510
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[
true,
true,
true
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H8Ca8Mo8P8
|
CaHMoP
|
ABCD
|
[
"Ca",
"H",
"Mo",
"P"
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[
0.25,
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1,
1,
1,
20,
20,
20,
20,
20,
20,
20,
20
] | 32
| 4
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4971362318056603979467894
|
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| 2025-04-16T19:03:17
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -27.694154
|
[
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[
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1.67256576,
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[] | null | null | null | null | null | null | 2.655967
| 1.752993
| null |
CO_4503113757762548606073942
|
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[
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[
3.2727523,
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] |
[
true,
true,
true
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AlIrMoNaRhSSiSn
|
AlIrMoNaRhSSiSn
|
ABCDEFGH
|
[
"Al",
"Ir",
"Mo",
"Na",
"Rh",
"S",
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[
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
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[
14,
45,
50,
13,
77,
11,
16,
42
] | 8
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1875"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4950565160034573279044031
|
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| 2025-04-16T18:07:48
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -148.437156
|
[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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AuCa2NNaSiSnZn
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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Al16K16
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AlK
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AB
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1006714466223584904273369
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_3479205310203401963149382
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DS_vf8hkwxhibio_0
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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H4Ba2Co2Ir2N2O2P2Pd2Pt4Rh4S6
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BaCoH2IrNOPPdPt2Rh2S3
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A3B2C2D2EFGHIJK
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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C2Ba2Ca2Cr2K2Mg2Mo4Ni2O2Pd2Pt4Rh4Si2
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BaCCaCrKMgMo2NiOPdPt2Rh2Si
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A2B2C2DEFGHIJKLM
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| 13
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1009678573307645553268757
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| 2025-04-16T18:52:57
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DS_vf8hkwxhibio_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 | 4.02059
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CO_6798000193182881423861416
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AlCuMoOPtTiVZn
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AlCuMoOPtTiVZn
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ABCDEFGH
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| 8
| 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_1009800621050877815166177
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| 2025-04-16T18:01:59
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
| -150.607588
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AgAu2Ca3ClCr2CuF2Mn2NP2Pb2PtRu2S2Sc2Si3SnTiV
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AgAu2Ca3ClCr2CuF2Mn2NP2Pb2PtRu2S2Sc2Si3SnTiV
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A3B3C2D2E2F2G2H2I2J2K2LMNOPQRS
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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In28Mg4
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In7Mg
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A7B
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[
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data/MD/4357/MD_1024398629573454165794357.json
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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[] | null | null | null | null | null | null | 7.840529
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CO_1507302193181682811090576
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Ag16S16
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AgS
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4433054465524525467539830
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| 2025-04-16T17:44:01
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DS_vf8hkwxhibio_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 | 8.664657
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CO_6897970883507512186901492
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Cr16P16
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CrP
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4441748580748252008196089
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| 2025-04-16T18:22:11
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DS_vf8hkwxhibio_0
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VASP 5.4.4
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DFT-PBE
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CHCa2FInLi2MgN2RuScSnTiV
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CCa2FHInLi2MgN2RuScSnTiV
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A2B2C2DEFGHIJKLM
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1008330323290972434264710
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| 2025-04-17T17:45:49
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DS_vf8hkwxhibio_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 | 3.923327
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CO_8165808833594678220988436
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Cu16F16
|
CuF
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AB
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| 2
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1,
1
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1008778953855229619471727
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| 2025-04-16T15:43:19
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
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DFT-PBE
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CO_4446298427757802349178351
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[
true,
true,
true
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F8Mg8Ni8S8
|
FMgNiS
|
ABCD
|
[
"F",
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[
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9,
9,
9,
9,
12,
12,
12,
12,
12,
12,
12,
12
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_val_967"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4992084663251261649609375
|
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| 2025-04-16T21:09:01
|
DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -60.255571
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[] | null | null | null | null | null | null | 6.203546
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CO_1090914008496559319390319
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[
true,
true,
true
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CAgAlAuBaClF2FeKNi2PdRhRuSn
|
AgAlAuBaCClF2FeKNi2PdRhRuSn
|
A2B2CDEFGHIJKLMN
|
[
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"K",
"Ni",
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44,
79,
26,
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9,
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13,
47,
50
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| 14
| 3
|
[
1,
1,
1
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[
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] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1011886649395068475690180
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| 2025-04-16T17:42:42
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -23.656886
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[] | null | null | null | null | null | null | 10.542774
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CO_9641044266058140444881478
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[
true,
true,
true
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CKMgN2RhScZn
|
CKMgN2RhScZn
|
A2BCDEFG
|
[
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[
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0.125
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[
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7,
30,
21,
12,
19,
6,
45
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| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_val_2396"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1012320346131944412417434
|
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| 2025-04-16T16:04:50
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -77.959551
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[
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[] | null | null | null | null | null | null | 3.801058
| 1.704903
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CO_1083792229230588653263444
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[
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[
true,
true,
true
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Co2N4Ni4Pd2Sc4
|
CoN2Ni2PdSc2
|
A2B2C2DE
|
[
"Co",
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[
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46,
46,
7,
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7,
7,
27,
27,
21,
21,
21,
21
] | 16
| 5
| 3
|
[
1,
1,
1
] |
[
"hme21_val_502"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_1013065283629518467572606
|
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| 2025-04-16T20:09:39
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -59.509348
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[
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] |
[] | null | null | null | null | null | null | 4.177995
| 2.03134
| null |
CO_6210680087098394724971697
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[
true,
true,
true
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Cu8K8Mn8Ni8
|
CuKMnNi
|
ABCD
|
[
"Cu",
"K",
"Mn",
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[
0.25,
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25,
25,
25,
25,
19,
19,
19,
19,
19,
19,
19,
19
] | 32
| 4
| 3
|
[
1,
1,
1
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[
"hme21_val_2032"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4442026347029139348624006
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| 2025-04-16T18:15:45
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DS_vf8hkwxhibio_0
| 1
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VASP 5.4.4
|
DFT-PBE
| -75.381343
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[] | null | null | null | null | null | null | 11.061988
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CO_8627046204064613884149202
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true,
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true
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CoCrFKMgMoNOP2PbPtRuSVZn
|
CoCrFKMgMoNOP2PbPtRuSVZn
|
A2BCDEFGHIJKLMNO
|
[
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"Pb",
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0.125,
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30,
44,
24,
42,
78,
19,
27,
16,
12,
8,
23
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| 15
| 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_4462666372820732221507208
|
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| 2025-04-16T20:22:20
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -27.648692
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[
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[
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[] | null | null | null | null | null | null | 6.8269
| 2.269984
| null |
CO_5614832442695282663976267
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[
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[
true,
true,
true
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InNa2OPd2ScSi
|
InNa2OPd2ScSi
|
A2B2CDEF
|
[
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"Pd",
"Sc",
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[
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0.125
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[
21,
49,
11,
11,
8,
46,
46,
14
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| 6
| 3
|
[
1,
1,
1
] |
[
"hme21_val_1031"
] | 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_4473570225976478454629611
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| 2025-04-16T17:41:42
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -37.681008
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[
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[] | null | null | null | null | null | null | 2.802135
| 1.329432
| null |
CO_1443019238365541257462831
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[
true,
true,
true
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Ca16Li16
|
CaLi
|
AB
|
[
"Ca",
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[
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0.5
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[
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3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32
| 2
| 3
|
[
1,
1,
1
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[
"hme21_val_1316"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_4472503064195246519324862
|
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| 2025-04-16T17:32:02
|
DS_vf8hkwxhibio_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -108.572523
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[
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[
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] |
[] | null | null | null | null | null | null | 4.771563
| 1.599318
| null |
CO_2265150392518344709740424
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|
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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 validation. ColabFit, 2023. https://doi.org/10.60732/5bc5a5cc
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 validation. ColabFit, 2023. https://doi.org/10.60732/5bc5a5ccThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
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Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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Dataset Name
HME21 validation
Description
The validation 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
2498
Number of atoms
69420
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
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:
4.32 MB
Number of rows:
2,499