property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
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float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
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string | formation_energy
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float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
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string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
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string | elements
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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
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| 2025-04-17T17:56:16
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -125.67273
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[] | null | null | null | null | null | null | 4.263512
| 1.919346
| null |
CO_1254423696927585372263735
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[
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true
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Cr8Fe8P8Zn8
|
CrFePZn
|
ABCD
|
[
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[
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26,
26,
26,
26,
26,
26,
26,
26
] | 32
| 4
| 3
|
[
1,
1,
1
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[
"hme21_test_2129"
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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_1002352676770652721777667
|
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| 2025-04-16T16:29:25
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -41.467097
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[
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[
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0.8668512
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[] | null | null | null | null | null | null | 2.75484
| 1.835153
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CO_5366942907414948084736158
|
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1.28278787
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0.27892718
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[
5.37973268,
2.23327419,
4.40767306
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] |
[
true,
true,
true
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AgAlAuBaCaKLiMgNa2PPdPtSn2Zn
|
AgAlAuBaCaKLiMgNa2PPdPtSn2Zn
|
A2B2CDEFGHIJKLMN
|
[
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"Al",
"Au",
"Ba",
"Ca",
"K",
"Li",
"Mg",
"Na",
"P",
"Pd",
"Pt",
"Sn",
"Zn"
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[
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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
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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
|
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| 2025-04-16T16:04:42
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -93.118864
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[
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[
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2.71260412,
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] |
[] | null | null | null | null | null | null | 4.844889
| 2.828923
| null |
CO_1114620556110274108293609
|
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[
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] |
[
true,
true,
true
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Ba8Co8Ni8Pt8
|
BaCoNiPt
|
ABCD
|
[
"Ba",
"Co",
"Ni",
"Pt"
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[
0.25,
0.25,
0.25,
0.25
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[
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56,
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78,
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78,
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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
|
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| 2025-04-16T20:22:06
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -132.809349
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[
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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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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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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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| 1
| 3
|
[
1,
1,
1
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[
"hme21_test_2061"
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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",
"Na"
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[
0.25,
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11,
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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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[
2.50485052,
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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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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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Fe10O20
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FeO2
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A2B
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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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DFT-PBE
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HAgCrIrLiMgNaNi
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AgCrHIrLiMgNaNi
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ABCDEFGH
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1011269372000162572012971
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| 2025-04-16T17:18:32
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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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C2HAgAuBa3Co2FFeIn2MgMoN3Na3O2P2Pb2RuSVZn
|
AgAuBa3C2Co2FFeHIn2MgMoN3Na3O2P2Pb2RuSVZn
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A3B3C3D2E2F2G2H2I2JKLMNOPQRST
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| 20
| 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_4464895665438134717546080
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| 2025-04-16T20:11:54
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| -101.570373
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[] | null | null | null | null | null | null | 7.154286
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CO_4323917020559879173874373
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Ag3Cl2CoCrCuHK2MgMnOPt2
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A3B2C2D2EFGHIJK
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[
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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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Fe32
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A
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4462364391117084091040218
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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 | 8.961453
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CO_3414279920398988350308672
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Ru16Si16
|
RuSi
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AB
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| 3
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4468310185354278899641470
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| 2025-04-16T16:08:30
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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 | 8.175148
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CO_9061792394485583193774714
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C2Al2In2K2Mo4Ni2Pb2Rh2Sc4Ti6V2Zn2
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AlCInKMo2NiPbRhSc2Ti3VZn
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A3B2C2DEFGHIJKL
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[
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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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[] | null | null | null | null | null | null | 8.504059
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Al16Pb16
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AlPb
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AB
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| 2
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4453345350684067278431880
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| 2025-04-17T17:45:49
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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 | 2.126338
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CO_1339056946728315687095888
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CCoFeMnPbSnTiZn
|
CCoFeMnPbSnTiZn
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ABCDEFGH
|
[
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4456387289763157012847935
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| 2025-04-16T18:43:13
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| -121.371283
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CO_1973796557208339950805057
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CAg2AlCo3CrCuFe2In2Ir2K3LiMo2NiOPbRuSSc2SiVZn2
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Ag2AlCCo3CrCuFe2In2Ir2K3LiMo2NiOPbRuSSc2SiVZn2
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A3B3C2D2E2F2G2H2I2JKLMNOPQRSTU
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4451697125079589538539058
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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_9781706424165075500517306
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Au16Ti16
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AuTi
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AB
|
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| 2
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4451404543499627878429707
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| 2025-04-17T18:37:27
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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 | 1.960946
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CO_2147616471163513157168153
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true
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BaIn2MoPPbRhTi
|
BaIn2MoPPbRhTi
|
A2BCDEFG
|
[
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[
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42
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| 7
| 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_1014201379650858929121032
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| 2025-04-16T16:28:43
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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 | 2.395049
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CO_1916234758236715004791586
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true
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AgCaCoFIrNaPSn
|
AgCaCoFIrNaPSn
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ABCDEFGH
|
[
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47,
15
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| 8
| 3
|
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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_1051300981736033009692444
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| 2025-04-16T20:04:36
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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 | 2.817468
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CO_9246544377027973092613806
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true
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Co8F8Na8Sc8
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CoFNaSc
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ABCD
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[
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[
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21,
21,
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21,
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21,
21,
21
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1
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_1014740727947830099786610
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| 2025-04-16T18:31:06
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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_2608045379953376912055001
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N16Ru16
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NRu
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AB
|
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7
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| 2
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PO_1014838145713518230558228
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| 2025-04-16T21:44:51
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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 | 2.804302
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CO_3979594430261610695937571
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[
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true
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CaClCrIrPRhSiV
|
CaClCrIrPRhSiV
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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
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PO_1013590772655009633882179
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| 2025-04-16T16:06:55
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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 | 6.663558
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CO_2413950242942207608847262
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true,
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true
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AgAl3Au2Cl3Co2CrCuFIrLiMgNiOP2PdPt2Rh3RuS2Si2
|
AgAl3Au2Cl3Co2CrCuFIrLiMgNiOP2PdPt2Rh3RuS2Si2
|
A3B3C3D2E2F2G2H2I2JKLMNOPQRST
|
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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_1014668930977956686304716
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| 2025-04-17T18:37:27
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -137.404033
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[] | null | null | null | null | null | null | 15.16442
| 5.646512
| null |
CO_9461293173831128296457682
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[
true,
true,
true
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Fe10O20
|
FeO2
|
A2B
|
[
"Fe",
"O"
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[
0.3333333333333333,
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| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_1218"
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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_1050132807200764464860100
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| 2025-04-16T16:41:55
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -39.23248
|
[
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[
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[] | null | null | null | null | null | null | 3.872999
| 1.24583
| null |
CO_8981661805292756691619865
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[
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[
true,
true,
true
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Li16Zn16
|
LiZn
|
AB
|
[
"Li",
"Zn"
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[
0.5,
0.5
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3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 32
| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_224"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4483335291344505255514218
|
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| 2025-04-16T16:50:09
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -23.98607
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[
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[
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[] | null | null | null | null | null | null | 8.074179
| 2.644439
| null |
CO_8093101531850850251842352
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[
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[
true,
true,
true
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HAgFFeNNaPtRu
|
AgFFeHNNaPtRu
|
ABCDEFGH
|
[
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"F",
"Fe",
"H",
"N",
"Na",
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[
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0.125,
0.125,
0.125,
0.125
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[
26,
11,
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7,
47,
78,
1,
44
] | 8
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_test_93"
] | 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_4494696990066603106965500
|
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| 2025-04-16T17:39:34
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -124.70779
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[
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[
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] |
[] | null | null | null | null | null | null | 7.082825
| 2.799303
| null |
CO_8644108617223915908447557
|
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[
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[
true,
true,
true
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Ca2Cl4Cu2F2In2Li2Mg4N4P4Ti2V4
|
CaCl2CuFInLiMg2N2P2TiV2
|
A2B2C2D2E2FGHIJK
|
[
"Ca",
"Cl",
"Cu",
"F",
"In",
"Li",
"Mg",
"N",
"P",
"Ti",
"V"
] |
[
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0.0625,
0.0625,
0.0625,
0.125,
0.125,
0.125,
0.0625,
0.125
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12,
12,
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20,
20,
49,
49,
29,
29,
3,
3,
9,
9
] | 32
| 11
| 3
|
[
1,
1,
1
] |
[
"hme21_test_799"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4496418154248654565732732
|
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| 2025-04-16T18:28:24
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -119.197143
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[
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[] | null | null | null | null | null | null | 9.135766
| 2.709764
| null |
CO_1029215107765382888763388
|
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[
true,
true,
true
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Cl16Rh16
|
ClRh
|
AB
|
[
"Cl",
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[
0.5,
0.5
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45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 32
| 2
| 3
|
[
1,
1,
1
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[
"hme21_test_2384"
] | 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_4498481465175834358923705
|
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| 2025-04-16T20:03:53
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -24.587861
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[
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[
-2.03126057,
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[] | null | null | null | null | null | null | 2.494607
| 1.014972
| null |
CO_1265414050901337378612158
|
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[
4.20133243,
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[
true,
true,
true
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Cr2CuFeKLiSSc
|
Cr2CuFeKLiSSc
|
A2BCDEFG
|
[
"Cr",
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"Fe",
"K",
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"S",
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[
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[
29,
26,
16,
19,
3,
24,
24,
21
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| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1523"
] | 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_4524316420869620035570539
|
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| 2025-04-16T18:22:38
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -21.392305
|
[
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0.02809726
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[
0.5202682,
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-2.21914419
]
] |
[] | null | null | null | null | null | null | 3.708373
| 1.693303
| null |
CO_1220392787814675321443730
|
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[
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[
2.78681577,
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] |
[
true,
true,
true
] |
AuBaIn2LiPdScSn
|
AuBaIn2LiPdScSn
|
A2BCDEFG
|
[
"Au",
"Ba",
"In",
"Li",
"Pd",
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"Sn"
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[
0.125,
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0.25,
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0.125,
0.125,
0.125
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[
79,
21,
3,
49,
49,
56,
50,
46
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_300"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1015972868899714594819905
|
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| 2025-04-16T16:49:48
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -129.059297
|
[
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[
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CO_4971598692418530760048239
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C2Al3BaCaCl2CoCuFeIn2IrK2Li2Mo2NNiOPb2RhRu3ScTi
|
Al3BaC2CaCl2CoCuFeIn2IrK2Li2Mo2NNiOPb2RhRu3ScTi
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A3B3C2D2E2F2G2H2I2JKLMNOPQRSTU
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[
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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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CO_1277344082563570999159788
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Ba2Cl2Cr2Cu2F2In2Li2Mg4Na4O2Pb2Sn2Ti2V2
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BaClCrCuFInLiMg2Na2OPbSnTiV
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A2B2CDEFGHIJKLMN
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| 14
| 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_1052815747854300497607257
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| 2025-04-16T17:10:53
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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 | 2.70306
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CO_4674681072770555303779834
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K16Li16
|
KLi
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AB
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| 2
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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_1015415051633037146565806
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| 2025-04-17T18:37:27
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
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DFT-PBE
| -114.927386
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[] | null | null | null | null | null | null | 7.25965
| 2.876837
| null |
CO_7859854046463889126425367
|
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[
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[
true,
true,
true
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CAgAu2Ba2Ca3Cl2Cu2F2FeIn2KLi3Pd3Rh2ScSiTi3
|
AgAu2Ba2CCa3Cl2Cu2F2FeIn2KLi3Pd3Rh2ScSiTi3
|
A3B3C3D3E2F2G2H2I2J2K2LMNOPQ
|
[
"Ag",
"Au",
"Ba",
"C",
"Ca",
"Cl",
"Cu",
"F",
"Fe",
"In",
"K",
"Li",
"Pd",
"Rh",
"Sc",
"Si",
"Ti"
] |
[
0.03125,
0.0625,
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0.09375,
0.0625,
0.0625,
0.0625,
0.03125,
0.0625,
0.03125,
0.09375,
0.09375,
0.0625,
0.03125,
0.03125,
0.09375
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22,
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29,
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21,
79,
79,
3,
3,
3,
47,
49,
49,
14,
9,
9,
19
] | 32
| 17
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2463"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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|
PO_4536804128738990108285500
|
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| 2025-04-16T18:34:51
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -136.548874
|
[
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[
2.65266853,
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[] | null | null | null | null | null | null | 4.625959
| 2.057065
| null |
CO_5071187571133608566313395
|
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|
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[
0.12013241,
3.47410844,
3.36846884
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] |
[
true,
true,
true
] |
Au8Ca8Cr8S8
|
AuCaCrS
|
ABCD
|
[
"Au",
"Ca",
"Cr",
"S"
] |
[
0.25,
0.25,
0.25,
0.25
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[
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79,
79,
79,
79,
79,
79,
79,
24,
24,
24,
24,
24,
24,
24,
24,
20,
20,
20,
20,
20,
20,
20,
20,
16,
16,
16,
16,
16,
16,
16,
16
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_137"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4548677820002213582610486
|
4548677820002213582610486432136081135257913025706115536654914371095177292463735842279957799528443047074468566576434144688083102900903363028018584332778857
| 2025-04-16T17:25:18
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -38.000421
|
[
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0.33005602,
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[
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[
0.6105939,
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[
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[
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[
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[
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2.2964864,
4.59760776
],
[
-1.17811041,
0.4273063,
0.96137658
]
] |
[] | null | null | null | null | null | null | 6.224517
| 2.576998
| null |
CO_4014492445704781147942569
|
4014492445704781147942569551195612648585473714138432109866462719163941874498151384488603929564106327056215500782799880123324349289243328514958762424607498
|
12748733214549577840260851006740512419881915547920212076981253062827499164710698324347122848159946398864654176115603465483761981577431742253272237432990378
|
[
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[
0,
8.8,
0
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[
0,
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8.8
]
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[
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[
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2.11439615
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[
2.47699126,
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3.48351617
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[
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8.47211781
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[
4.5927317,
5.0239574,
2.58459546
],
[
2.7087185,
4.00872366,
6.73780862
]
] |
[
true,
true,
true
] |
CoN2O2PtRhTi
|
CoN2O2PtRhTi
|
A2B2CDEF
|
[
"Co",
"N",
"O",
"Pt",
"Rh",
"Ti"
] |
[
0.125,
0.25,
0.25,
0.125,
0.125,
0.125
] |
[
8,
8,
7,
7,
45,
27,
22,
78
] | 8
| 6
| 3
|
[
1,
1,
1
] |
[
"hme21_test_0"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4549389740228001872777397
|
4549389740228001872777397665927199014416246235880082327784645509999685556506690017778780227924465104007221724487146658585885140603101870594728601453468107
| 2025-04-16T19:56:50
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -29.064965
|
[
[
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0.66717122,
1.34417424
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[
1.17390614,
0.62931677,
1.19481942
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[
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0.03666333
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[
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[
1.80639938,
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[
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[
0.15163503,
0.09848803,
0.30529953
],
[
-2.92454522,
0.03017211,
1.20555715
]
] |
[] | null | null | null | null | null | null | 3.163423
| 1.70168
| null |
CO_6395865436922057283861166
|
6395865436922057283861166313343431719350994032968425576596033971467868350603778690968898193501618765677402430719954155892897329614687352891845357504183647
|
11492252775113304787809091767029082466912114868429027437319275256701468388354793228783941885343215474495934424646267949993088920626102124026790242801132078
|
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.41837664,
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8.76215903
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[
0.57030987,
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7.28130999
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[
1.98344793,
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2.64206747
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[
0.24575162,
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1.82979553
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[
2.01766162,
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8.69256617
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[
5.10329248,
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2.91435338
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[
2.63296053,
0.34693164,
4.0759569
],
[
4.6281994,
2.92249056,
7.80179154
]
] |
[
true,
true,
true
] |
F3IrKMoRuV
|
F3IrKMoRuV
|
A3BCDEF
|
[
"F",
"Ir",
"K",
"Mo",
"Ru",
"V"
] |
[
0.375,
0.125,
0.125,
0.125,
0.125,
0.125
] |
[
9,
9,
9,
42,
77,
23,
19,
44
] | 8
| 6
| 3
|
[
1,
1,
1
] |
[
"hme21_test_739"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4542080808398991871982199
|
4542080808398991871982199152439628031900991632054447253697508369312611302098421816712427045997970836944656238525090927404494429340887768959766942712009045
| 2025-04-16T21:44:51
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
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Cu16F16
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CuF
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AB
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[
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4542451180607482178243172
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| 2025-04-16T19:49:36
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| -131.546452
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[] | null | null | null | null | null | null | 9.863669
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CO_5606787493610065129184034
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C2Al3BaCaCl2CoCuFeIn2IrK2Li2Mo2NNiOPb2RhRu3ScTi
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Al3BaC2CaCl2CoCuFeIn2IrK2Li2Mo2NNiOPb2RhRu3ScTi
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A3B3C2D2E2F2G2H2I2JKLMNOPQRSTU
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| 21
| 3
|
[
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[
"hme21_test_2200"
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_1053197336213710011703020
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| 2025-04-16T16:34:13
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -156.64855
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[
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[] | null | null | null | null | null | null | 10.169946
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CO_5549070148950754305413469
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[
true,
true,
true
] |
F16V16
|
FV
|
AB
|
[
"F",
"V"
] |
[
0.5,
0.5
] |
[
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_591"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4555040730884953991543275
|
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| 2025-04-16T17:33:31
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -86.509216
|
[
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1.56391938
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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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2.7197085,
2.58183887
],
[
2.97079056,
1.90153577,
4.5830773
]
] |
[] | null | null | null | null | null | null | 8.791142
| 3.231444
| null |
CO_9183178864723128389794867
|
9183178864723128389794867199305898519096027795708479602171894925235646968678298351108135100666266185806987418254253496611695319931974925933354564677728512
|
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|
[
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0
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[
0,
8.8,
0
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[
0,
0,
8.8
]
] |
[
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[
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[
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[
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[
8.4233813,
5.66834189,
7.62319545
],
[
5.01525253,
4.37573409,
3.50095777
]
] |
[
true,
true,
true
] |
Cu4Sn28
|
CuSn7
|
A7B
|
[
"Cu",
"Sn"
] |
[
0.125,
0.875
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[
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
29,
29,
29,
29
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1016"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1053965199163942406053848
|
10539651991639424060538480133213078750197560063586352965715634449734581357083102776725902511144610427586045683091195303952064266358739080317503173059334508
| 2025-04-16T18:24:08
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -31.622367
|
[
[
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[
0.31828554,
1.0056385,
0.42620193
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[
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[
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[
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[
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[
0.7716786,
2.36074,
0.45392206
],
[
0.8860932,
0.75724891,
0.00314757
]
] |
[] | null | null | null | null | null | null | 2.524802
| 1.27584
| null |
CO_7038898701963131936113860
|
7038898701963131936113860487433188664863519053884056386924180873202639253776524963131794947099279940331535296883571791059250896581654091201585099257502188
|
3315845111599863649743085832841226174955553019246892853456621691768300729258932299137411053018719782144422780370458793560949461458229329210680718453549483
|
[
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0,
0
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[
0,
8.8,
0
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[
0,
0,
17.6
]
] |
[
[
3.13126845,
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1.80188307
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[
0.10955041,
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[
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[
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[
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[
4.34923183,
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1.15292496
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[
5.03673245,
2.77050048,
1.33686678
],
[
1.73468214,
5.31464613,
1.30018363
]
] |
[
true,
true,
true
] |
HClCrMoP2ScSn
|
ClCrHMoP2ScSn
|
A2BCDEFG
|
[
"Cl",
"Cr",
"H",
"Mo",
"P",
"Sc",
"Sn"
] |
[
0.125,
0.125,
0.125,
0.125,
0.25,
0.125,
0.125
] |
[
42,
1,
24,
21,
50,
15,
15,
17
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1116"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1016429518154656947502559
|
10164295181546569475025592071526808685364557583270545602872245397964203014571639652970947675245488642028195553606555959647982335633449423466097814395938224
| 2025-04-16T15:43:54
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -26.738245
|
[
[
-0.18656837,
0.10367257,
0.10382386
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[
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0.96151317,
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[
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[
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0.60286071
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[
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[
0.82042128,
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[
-1.4844875,
1.33237612,
-0.01610651
],
[
0.5943532,
-0.37804622,
0.92649016
]
] |
[] | null | null | null | null | null | null | 1.99479
| 1.359954
| null |
CO_3906850251864751129207388
|
3906850251864751129207388637036388641736404225011836672321800194174748532375269447319090719566949572657023789725536915210413523309439850381951228519395676
|
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|
[
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0,
0
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[
0,
8.8,
0
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[
0,
0,
8.8
]
] |
[
[
2.59621727,
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2.29039835
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[
3.00557875,
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[
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8.33481273
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[
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[
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[
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[
8.6730754,
0.61630642,
6.76502358
],
[
1.93465738,
4.92998405,
7.44248182
]
] |
[
true,
true,
true
] |
CoCuIrKRhS2V
|
CoCuIrKRhS2V
|
A2BCDEFG
|
[
"Co",
"Cu",
"Ir",
"K",
"Rh",
"S",
"V"
] |
[
0.125,
0.125,
0.125,
0.125,
0.125,
0.25,
0.125
] |
[
19,
29,
16,
16,
27,
45,
23,
77
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1535"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1054481170887748862187602
|
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| 2025-04-16T20:58:52
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -139.26154
|
[
[
3.59114138,
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0.70614647
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[
0.21918091,
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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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[
0.21709198,
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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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[
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[
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[
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[
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[
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2.42176844
],
[
-0.75137989,
0.5059179,
0.31663359
]
] |
[] | null | null | null | null | null | null | 4.621491
| 1.325813
| null |
CO_1072853691568246232052386
|
10728536915682462320523865838638744196082919171050276931058549718709770798483096618592471259115463999823905770973107093153734282356484933637642002597977524
|
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|
[
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0
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[
0,
8.8,
0
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[
0,
0,
17.6
]
] |
[
[
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[
1.04495538,
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[
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[
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[
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3.96034945,
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7.04705109
]
] |
[
true,
true,
true
] |
K8Mo8Rh8Sc8
|
KMoRhSc
|
ABCD
|
[
"K",
"Mo",
"Rh",
"Sc"
] |
[
0.25,
0.25,
0.25,
0.25
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[
45,
45,
45,
45,
45,
45,
45,
45,
21,
21,
21,
21,
21,
21,
21,
21,
19,
19,
19,
19,
19,
19,
19,
19,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2415"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1016614115296300198936740
|
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| 2025-04-16T16:23:01
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -154.797771
|
[
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[
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[
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[
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[
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[
-0.07074342,
0.56868002,
0.61022144
]
] |
[] | null | null | null | null | null | null | 10.988115
| 4.053076
| null |
CO_3450951995675874258030333
|
3450951995675874258030333710393126545020773590905781269650690723716208876180684986137228267738807296190543844722946630751960827584902176777145157779074743
|
12125003690581183452195247049498674091596704582623672037213812386027491034213447935457306230733464377089668350332852689993118689470820548625660560007795
|
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0
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[
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[
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[
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[
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5.20088967
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[
3.35534241,
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[
2.88740531,
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[
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[
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[
2.85072876,
7.18011193,
0.5645149
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[
5.85406448,
1.51626631,
4.39026914
]
] |
[
true,
true,
true
] |
In8N8Ru8S8
|
InNRuS
|
ABCD
|
[
"In",
"N",
"Ru",
"S"
] |
[
0.25,
0.25,
0.25,
0.25
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[
49,
49,
49,
49,
49,
49,
49,
49,
44,
44,
44,
44,
44,
44,
44,
44,
7,
7,
7,
7,
7,
7,
7,
7,
16,
16,
16,
16,
16,
16,
16,
16
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_745"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1054501664366292998173346
|
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| 2025-04-16T21:51:00
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -143.811662
|
[
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1.70026156,
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1.73948618
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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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[
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[
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[
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[
6.02156241,
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[
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1.93585876
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[
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[
4.20828609,
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[
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5.55408784,
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[
0.60761866,
-1.06553784,
-3.63107182
]
] |
[] | null | null | null | null | null | null | 10.805335
| 4.771008
| null |
CO_1069329358596425752904428
|
1069329358596425752904428649748050185352680248228529419582311223110627647349980385137090681876936085446800782819916425749616909310118076968887491454183228
|
1121651941525535685829493189672085188142035957314728895044765321044873892642551418257611684897814254889917472255743400792900220732487549797966270070310573
|
[
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0
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[
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0
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[
0,
0,
6.52
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] |
[
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[
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[
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[
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[
0.04728017,
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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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[
2.78490051,
6.0661874,
6.19359713
],
[
3.81475472,
2.7808317,
2.36619902
]
] |
[
true,
true,
true
] |
Fe10O20
|
FeO2
|
A2B
|
[
"Fe",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
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[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1545"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_1016554559810803211860218
|
10165545598108032118602188695398881663099516583093598260335125566684404975628037024815028149550284208756263350836115940896192894560573570456317628029111799
| 2025-04-16T18:33:20
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -16.28933
|
[
[
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0.91628073,
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[
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[
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[
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],
[
0.15075754,
-0.1608782,
-0.53841015
]
] |
[] | null | null | null | null | null | null | 2.836331
| 1.293089
| null |
CO_1047055160821881784302287
|
10470551608218817843022874798255438085354494510553312601575739302048605122476331692487135485028345853032518923781494655292920200782948340074985165028025115
|
13122576007586826588577891115791178559044910627467366092578459403271238533099447250553157717394933614127548928364821051850637553792355977221167265317359574
|
[
[
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0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
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[
1.05101181,
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[
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[
5.21760598,
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5.45484975
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[
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[
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[
2.64115034,
3.49453386,
4.78171065
],
[
8.02563432,
3.02893809,
0.60922479
]
] |
[
true,
true,
true
] |
HBaKSiTiVZn2
|
BaHKSiTiVZn2
|
A2BCDEFG
|
[
"Ba",
"H",
"K",
"Si",
"Ti",
"V",
"Zn"
] |
[
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.25
] |
[
23,
56,
14,
30,
30,
19,
22,
1
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_648"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4569383278421138501717817
|
4569383278421138501717817982045563999404613687430014830651236328625190807385916098158524060857653089950213093169184075829604537409159730879623290282706510
| 2025-04-16T15:44:09
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -130.101538
|
[
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0.0165068,
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0.03970814
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[
0.56131616,
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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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[
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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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data/MD/4357/MD_1024398629573454165794357.json
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DS_cpgyq72fs7uk_0
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Co7O
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A7B
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[
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data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
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PO_4572075586173254446268796
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| 2025-04-16T15:42:56
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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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Co2CrFeKMnMoO2PbPt2SiTiVZn
|
Co2CrFeKMnMoO2PbPt2SiTiVZn
|
A2B2C2DEFGHIJKLM
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| 13
| 3
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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_4581297141011868199279025
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| 2025-04-16T18:44:52
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DS_cpgyq72fs7uk_0
| 1
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VASP 5.4.4
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DFT-PBE
| -138.219567
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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DS_cpgyq72fs7uk_0
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4610605465015384783181273
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| 2025-04-16T18:12:40
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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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AgCa2CoFeNNiOP2PdPtS2TiZn
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A2B2C2DEFGHIJKLM
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[
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data/MD/4357/MD_1024398629573454165794357.json
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| 2025-04-16T19:07:41
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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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H8Cl8Na8Sc8
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ClHNaSc
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ABCD
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data/MD/4357/MD_1024398629573454165794357.json
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PO_4591247726590224581594022
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| 2025-04-16T16:08:59
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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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8.74928947
],
[
4.49330614,
4.42362307,
4.43991636
],
[
4.10641475,
6.39503251,
6.65713453
],
[
6.57494042,
4.15979124,
6.69967998
],
[
6.45899945,
6.52707106,
4.54667664
]
] |
[
true,
true,
true
] |
Ba32
|
Ba
|
A
|
[
"Ba"
] |
[
1
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1327"
] | 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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