property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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| 2025-04-16T20:47:06
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
|
DFT-PBE
| -46.438916
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Ta4
|
Ta
|
A
|
[
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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| 2025-04-16T17:24:18
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.442516
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CO_6780745904009151323830376
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Ta4
|
Ta
|
A
|
[
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[
1
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[
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73,
73,
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_3020482600108614314553548
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| 2025-04-16T21:12:08
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.689864
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Ta2
|
Ta
|
A
|
[
"Ta"
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_9570966513778806943190460
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| 2025-04-16T22:04:30
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.68952
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[
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true
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3049770081234079218973687
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| 2025-04-16T20:40:07
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -279.37937
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CO_1086092856466006318920850
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[
true,
true,
true
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Ta24
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 24
| 1
| 3
|
[
1,
1,
1
] |
[
"GSF_110/GSF_110_relax_0.15"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3080832781741468038381122
|
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| 2025-04-16T18:26:37
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.690673
|
[
[
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0.000427
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[
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[
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],
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]
] | true
| null | null | null | null | null | 0.000427
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| null |
CO_5731950657188576890589268
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[
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[
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]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_36"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_9615546191503756461417039
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| 2025-04-16T21:23:51
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.690617
|
[
[
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0.000002,
0.000426
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[
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[
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],
[
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0.000840082162307383,
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]
] | true
| null | null | null | null | null | 0.000426
| 0.000426
| null |
CO_7547638443897330525974851
|
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[
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0,
0,
0
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[
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[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_37"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3105270976025813373608702
|
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| 2025-04-16T16:47:21
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| 16.314145
|
[
[
0,
0,
0
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[
0,
0,
0
]
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[
[
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0
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[
0,
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0
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[
0,
0,
8.251989998080491
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] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1038605570966370997990197
|
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0,
0,
2.4
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] |
[
[
0,
0,
0
],
[
1.2,
1.2,
1.2
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_BCC/BCC_2.4"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3121328331548414364699987
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3121328331548414364699987844764487978352876469585501707960049494636325034823466601029438815812855687817468462740533348429700537336330427533363076937578857
| 2025-04-16T22:03:29
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.689801
|
[
[
0.000437,
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[
-0.000437,
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0.000001
]
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[
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-0.0007220427417186789,
0.000313404897737976
]
] | true
| null | null | null | null | null | 0.000618
| 0.000618
| null |
CO_8684824364153954224760703
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0
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[
0.00829999987036,
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3.32080006599
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[
[
0,
0,
0
],
[
1.6552,
1.6589,
1.6604
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] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_9"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3098580114005199286150156
|
3098580114005199286150156436463212301647399922469405545696013953267180349886586617382329532562578049334013760463980818970866825774015431872737536144608108
| 2025-04-17T18:06:06
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.69021
|
[
[
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0.000002,
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[
0.000437,
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[
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0.0016716259401305578,
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-0.005683268549664259
]
] | true
| null | null | null | null | null | 0.000617
| 0.000617
| null |
CO_8766247079569013415043123
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[
[
0,
0,
0
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[
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1.6635
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_77"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3137913296358227968474341
|
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| 2025-04-16T16:00:45
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.690693
|
[
[
-0.00043,
0.000003,
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[
0.00043,
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[
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-0.00032319158404736095,
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]
] | true
| null | null | null | null | null | 0.000607
| 0.000607
| null |
CO_6686065053682176881700421
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[
0.0119000002742,
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3.31710004807
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[
[
0,
0,
0
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[
1.671,
1.6604,
1.6585
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_98"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_9660415328303005061990142
|
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| 2025-04-16T17:48:31
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.690571
|
[
[
0.000002,
-0.000001,
0.00042
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[
-0.000002,
0.000001,
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[
[
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0.0010206615043374374,
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[
0.0012994697169906426,
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-0.008953894229736597
]
] | true
| null | null | null | null | null | 0.00042
| 0.00042
| null |
CO_1042183150526383454200303
|
10421831505263834542003036134294301029268167526773437349741782271892258582931594407067656168552592560972582169539907242687458935905343875789900894529908178
|
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[
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[
[
0,
0,
0
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[
1.6544,
1.6679,
1.6586
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_76"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_9719189153838975505266893
|
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| 2025-04-16T20:29:44
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.439106
|
[
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0.000343,
0.000586
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[
0.000856,
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[
0.000273,
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[
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[
-0.000664770653979574,
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0.010347098930779754
]
] | true
| null | null | null | null | null | 0.001094
| 0.000903
| null |
CO_2715606871476689343062234
|
2715606871476689343062234885561597399169628361257612987483611777054835784241429062707892605652914535929423443534869699649103877426229698171865078535302202
|
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0.00529999984428,
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[
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0
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[
4.1959,
2.1091,
2.1012
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[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_17"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3783457584611571050411370
|
3783457584611571050411370017154898638214121444978088472029017526271240258573234077736125277648763247164647473826964064280407772290104537139343237188115525
| 2025-04-16T21:43:25
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -346.592525
|
[
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0
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[
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0.00008253771668068021
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] | true
| null | null | null | null | null | 0.002703
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CO_5680458998981731320142875
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5680458998981731320142875949037089547340559278591873002317780316527982550796027796670123778271945442792867301592213678911700403381502118577589194970726338
|
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[
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[
0.77843,
0,
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[
3.65364,
0,
18.79091
]
] |
[
true,
true,
true
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Ta30
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
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73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 30
| 1
| 3
|
[
1,
1,
1
] |
[
"Surface/112_surface_relax"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3864646591865064547858936
|
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| 2025-04-16T18:43:26
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.690595
|
[
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0.000002
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[
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[
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| null | null | null | null | null | 0.000614
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| null |
CO_8279408171067651798333536
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0
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[
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] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_64"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_9820331177285084705660023
|
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| 2025-04-16T20:22:20
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.690132
|
[
[
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[
0.000434,
0.000004,
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[
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[
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0.0003427337491205015,
-0.0016679309667280348
]
] | true
| null | null | null | null | null | 0.000614
| 0.000614
| null |
CO_5486230995145259432332223
|
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|
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0
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[
[
0,
0,
0
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[
1.662,
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1.6602
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] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_96"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3884026165483119897782017
|
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| 2025-04-16T17:31:20
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.449806
|
[
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0.00055
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[
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0.000568
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[
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[
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0.00015124424913840314
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[
0.000050362737136752005,
0.00015124424913840314,
-0.0023911595951806312
]
] | true
| null | null | null | null | null | 0.001311
| 0.00103
| null |
CO_9755194779333933588502656
|
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0
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[
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[
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0
],
[
4.2204,
2.1076,
2.1067
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_47"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_9825191687012805363831335
|
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| 2025-04-16T16:42:47
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -45.016087
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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0,
0
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[
0,
-0.15632235344624,
0
],
[
0,
0,
-0.15632235344624
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3005303717877545243984893
|
3005303717877545243984893631266022743024975596981594324866728398609102341967271970990161144218786249127410292904269099649856001943372476803983310384866102
|
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|
[
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0
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[
0,
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0
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[
0,
0,
4.5
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[
[
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0
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[
2.25,
2.25,
0
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[
2.25,
0,
2.25
],
[
0,
2.25,
2.25
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_FCC/FCC_4.5"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3896951874791702739151133
|
3896951874791702739151133091055445664595889733451546087581554603426613169156645595636175124658690765308685578710831421364797607719981258505319364635105441
| 2025-04-16T19:00:56
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.435608
|
[
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0.000304,
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[
0.000371,
0.000304,
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[
-0.000371,
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0.000003
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[
-0.000371,
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0.000003
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[
[
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[
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0.0016775553738001467
],
[
-0.00040151004055894417,
0.0016775553738001467,
0.013494305009396875
]
] | true
| null | null | null | null | null | 0.00048
| 0.00048
| null |
CO_3215114681804141612974623
|
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|
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|
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0.00730000017211,
4.19630002975,
0
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[
0.00209999992512,
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4.18480014801
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[
[
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2.0924
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[
2.1097,
2.0981,
0
],
[
0.0047,
2.0924,
2.0924
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_34"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3921765156785228526559394
|
3921765156785228526559394143907708272475772762694057102781255271909128916685322956038445497916754238990619127538639469181710605501631911779680495601076144
| 2025-04-16T17:45:47
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -38.16029
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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0,
0
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[
0,
-0.21588905711736625,
0
],
[
0,
0,
-0.21588905711736625
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_6979002366879804469103969
|
6979002366879804469103969898208999957759433047140378236929641157377567767005799218542670724216271510927839337531869537782203389429472162561241293438885256
|
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|
[
[
5,
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0
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[
0,
5,
0
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[
0,
0,
5
]
] |
[
[
0,
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0
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[
2.5,
2.5,
0
],
[
2.5,
0,
2.5
],
[
0,
2.5,
2.5
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_FCC/FCC_5.0"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3946777146852015848590230
|
3946777146852015848590230482131705698657364902016915833745854761549737034417451940883255587231148491667479009774660846386009414977219087620302177173942384
| 2025-04-16T17:32:22
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -22.585113
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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0,
0
],
[
0,
-0.1839803840433121,
0
],
[
0,
0,
-0.1839803840433121
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1345788896498108780841708
|
1345788896498108780841708386780659797593853811306142861605258725142598324910605388491602163009893450773352021534671654721126989536818829267772977103898128
|
1345788896498108780841708386780659797593853811306142861605258725142598324910605388491602163009893450773352021534671654721126989536818829267772977103898128
|
[
[
3.6,
0,
0
],
[
0,
3.6,
0
],
[
0,
0,
3.6
]
] |
[
[
0,
0,
0
],
[
1.8,
1.8,
1.8
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_BCC/BCC_3.6"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3942096640637662469119360
|
3942096640637662469119360190507901866267856607694773254417201844466253732078046939782990436452725985740848394969476341212302079999637153582568466304090938
| 2025-04-16T18:04:40
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -279.55564
|
[
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0.002238
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[
-0.000068,
0.00218,
0.002238
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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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Ta24
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Ta
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A
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data/MD/5724/MD_4115339512275664497825724.json
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| 2025-04-16T15:43:19
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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Ta4
|
Ta
|
A
|
[
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[
1
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[
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| 1
| 3
|
[
1,
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1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_9904056906883519035652892
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| 2025-04-16T18:16:44
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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CO_7661627439318045209261883
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Ta4
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_3575078051661791706219362
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| 2025-04-16T17:10:51
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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CO_1768173257186045908202997
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[
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true,
true
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Ta4
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_3578691272432306348690158
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| 2025-04-16T17:19:02
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
| -46.437025
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[
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CO_9923963680915983852650924
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[
true,
true,
true
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Ta4
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_3710433745214337217616124
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| 2025-04-16T18:49:27
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
| -46.445145
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CO_1012913778030582952747410
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[
true,
true,
true
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Ta4
|
Ta
|
A
|
[
"Ta"
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[
1
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[
73,
73,
73,
73
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| 1
| 3
|
[
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1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_3748910552226059525666509
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| 2025-04-16T21:43:16
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
|
DFT-PBE
| -754.0221
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A
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data/MD/5724/MD_4115339512275664497825724.json
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DS_rgtu2lkgv5rq_0
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VASP
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Ta4
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Ta
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A
|
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PO_3312872291273543817492315
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| 2025-04-16T15:40:09
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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CO_1257334196022083673305113
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Ta2
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A
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PO_3336202165441873295779164
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| 2025-04-16T21:31:28
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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Ta4
|
Ta
|
A
|
[
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[
1
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[
73,
73,
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73
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| 1
| 3
|
[
1,
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1
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[
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data/MD/5724/MD_4115339512275664497825724.json
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PO_3321610153507969994917615
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| 2025-04-16T18:06:19
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
| -556.047132
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CO_1257689881741452799594242
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[
true,
true,
true
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Ta48
|
Ta
|
A
|
[
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[
1
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 48
| 1
| 3
|
[
1,
1,
1
] |
[
"Displaced_FCC/FCC_2"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_3361465707893660405258923
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| 2025-04-16T16:45:28
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.688881
|
[
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| null |
CO_3291230608630585061435044
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0
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[
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[
true,
true,
true
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Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3411598641752431243517526
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| 2025-04-16T21:13:40
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -43.950003
|
[
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0,
0
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[
0,
0,
0
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[
0,
0,
0
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[
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0
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[
0,
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0
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[
0,
0,
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| null | null | null | null | null | 0
| 0
| null |
CO_1255577683888651931721219
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0,
2.3
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[
0,
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2.3
]
] |
[
true,
true,
true
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Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_FCC/FCC_4.6"
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3425737190472099517724626
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| 2025-04-16T17:47:42
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.437972
|
[
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-0.0005851414805515554,
0.011563331882067618
]
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| null | null | null | null | null | 0.001581
| 0.001056
| null |
CO_1084159517208259674182166
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0
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[
4.2142,
2.0989,
2.1022
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[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_54"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3443440171667387965246592
|
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| 2025-04-16T20:42:25
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.687426
|
[
[
0.000442,
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-0.00045
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[
-0.000442,
0.00045,
0.00045
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[
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0.0019353858742812585,
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0.001244107531044058
],
[
0.0015960849551799926,
0.001244107531044058,
0.007713344358894293
]
] | true
| null | null | null | null | null | 0.000775
| 0.000775
| null |
CO_6384702163546269190898387
|
6384702163546269190898387591837244533841077151777238769315311048013173017160893883418631104970803084543793578211020719618522821477429171212357413969715161
|
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|
[
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0
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[
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3.31049990654
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[
[
0,
0,
0
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[
1.6402,
1.6512,
1.6552
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_48"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3446549477726101382408169
|
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| 2025-04-16T22:03:29
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.446416
|
[
[
-0.000028,
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[
0.000028,
0.000105,
0.000311
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[
-0.000028,
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[
0.000028,
0.000105,
0.000311
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[
[
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[
0.0012639867376099962,
0.012874354632450269,
0.0015271786944302415
],
[
0.0009918569397214861,
0.0015271786944302415,
0.004018639341263818
]
] | true
| null | null | null | null | null | 0.000329
| 0.000329
| null |
CO_1165212187105101766389368
|
11652121871051017663893682927537769080019037681621321626478089986884412586310457129628607499169872871121762506485336766794390727128466619339928281418630861
|
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|
[
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4.21920013428,
0
],
[
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4.20109987259
]
] |
[
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2.1006
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[
2.0991,
2.1096,
0
],
[
-0.0073,
2.1046,
2.1006
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_10"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3491915555592342044026710
|
3491915555592342044026710584494876267033213608751356902969510657743329931363107470604978667107325890834128753019751300116641155491563321905347937457497041
| 2025-04-16T16:54:34
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.207313
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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0,
0
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[
0,
-0.1413015063763437,
0
],
[
0,
0,
-0.1413015063763437
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_3923320237192908572610118
|
3923320237192908572610118338417548668992600530954788094483779818645268163397990864937379017934891262470209327811200640535403401153632452261134407139243331
|
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|
[
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0
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[
0,
3.5,
0
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[
0,
0,
3.5
]
] |
[
[
0,
0,
0
],
[
1.75,
1.75,
1.75
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_BCC/BCC_3.5"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_3500047068866715302607032
|
3500047068866715302607032380692487842510783817690342386883164229124952440719754797707202730133816162712624289836695464696213726422103488295514990192687300
| 2025-04-16T20:37:32
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.691019
|
[
[
0.000426,
-0.000428,
-0.000001
],
[
-0.000426,
0.000428,
0.000001
]
] |
[
[
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[
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CO_3453588275667780692713477
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Ta2
|
Ta
|
A
|
[
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[
1
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73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_3519115008682723805072898
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| 2025-04-16T17:13:47
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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CO_9367558406352760052202461
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Ta4
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Ta
|
A
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73
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| 1
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1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_3546897246552917578198867
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| 2025-04-17T18:48:22
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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| null | null | null | null | null | 0
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CO_2832307304464455796943323
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Ta8
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Ta
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A
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1
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[
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1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_4015376925646957523592518
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| 2025-04-16T16:33:06
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
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CO_2021793195671899681925865
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Ta4
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_4043395755852152066726340
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| 2025-04-16T15:43:08
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
| -26.862709
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CO_1155534026877785876086829
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true,
true,
true
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Ta4
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_4074923290172924936223991
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| 2025-04-16T16:23:41
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
| -753.777209
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CO_2355370308688183244635472
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DS_rgtu2lkgv5rq_0
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Ta48
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DS_rgtu2lkgv5rq_0
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DS_rgtu2lkgv5rq_0
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VASP
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true,
true,
true
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Ta4
|
Ta
|
A
|
[
"Ta"
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[
1
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[
73,
73,
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_4208756755152246341664634
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| 2025-04-17T18:06:06
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
|
DFT-PBE
| -30.001189
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CO_1229332299426439283537233
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Ta4
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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PO_4255325398704515560347999
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| 2025-04-16T21:13:01
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -279.246935
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CO_1025949779001300937106035
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[
true,
true,
true
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Ta24
|
Ta
|
A
|
[
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[
1
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[
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73
] | 24
| 1
| 3
|
[
1,
1,
1
] |
[
"GSF_110/GSF_110_relax_0.2"
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_4242602484420899951477627
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| 2025-04-16T16:51:20
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -84.982834
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[
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0,
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0
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[
0,
0,
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| null | null | null | null | null | 0
| 0
| null |
CO_2055641788783783240821174
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[
3,
0,
1.5
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[
3,
0,
4.5
]
] |
[
true,
true,
true
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Ta8
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_A15/A15_6.0"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_4261381404420613744135001
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| 2025-04-17T18:26:41
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.439663
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[
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0.000001
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[
-0.0006267661049120708,
0.0003394507153202869,
0.010505970304069986
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| null | null | null | null | null | 0.00056
| 0.00056
| null |
CO_4791859654798512214568731
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[
0.0114,
2.1096,
2.0997
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[
0,
0,
0
]
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[
true,
true,
true
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Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_44"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_4278027617964532919901770
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| 2025-04-16T17:10:24
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -82.604907
|
[
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0
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0,
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0
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[
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[
0,
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0
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0,
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0
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[
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0,
0
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[
0,
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0
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[
0,
0,
-0.2186719400667964
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5542783442634608363074808
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|
[
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] |
[
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[
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[
3.05,
0,
1.525
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[
3.05,
0,
4.575
]
] |
[
true,
true,
true
] |
Ta8
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73,
73,
73,
73,
73
] | 8
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_A15/A15_6.1"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_4309993244884309236155320
|
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| 2025-04-16T17:19:33
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.437936
|
[
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0.00024,
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0.000211,
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[
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[
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[
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0.00018799425487160375
],
[
-0.0001669478860991254,
0.00018799425487160375,
0.012112428647417198
]
] | true
| null | null | null | null | null | 0.000866
| 0.000546
| null |
CO_8243851009292682699779895
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|
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0
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[
0.00139999995008,
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4.20120000839
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] |
[
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[
2.1053,
2.0961,
0
],
[
0.0011,
2.0947,
2.1006
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_97"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_4346291465903059219718943
|
4346291465903059219718943333911007025689971664410256255935492537860185915281416553630840255117215560766051278884295883358873704621075973430711108814041224
| 2025-04-16T17:11:24
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -555.899463
|
[
[
0.06463,
0.245549,
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[
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0.732895
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Ta48
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Ta
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A
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| 3
|
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1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
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| 2025-04-16T16:48:31
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DS_rgtu2lkgv5rq_0
| 1
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VASP
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DFT-PBE
| -23.689792
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[
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CO_7454628165591236743362744
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true
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Ta2
|
Ta
|
A
|
[
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[
1
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[
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_4397398687624749822202173
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| 2025-04-16T21:29:37
|
DS_rgtu2lkgv5rq_0
| 1
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VASP
|
DFT-PBE
| -42.143041
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[
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| null | null | null | null | null | 0
| 0
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CO_8754250147072332654281931
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[
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true
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Ta8
|
Ta
|
A
|
[
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[
1
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[
73,
73,
73,
73,
73,
73,
73,
73
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
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PO_4378689830731705183306092
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| 2025-04-16T18:29:57
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.426557
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[
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CO_2905732575825764979476975
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[
0,
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0
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[
true,
true,
true
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Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_4401342863883040269358438
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| 2025-04-16T16:54:28
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.44458
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[
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0.0006810859588346329,
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0.006031607173979804
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| 0.000487
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CO_4706444076202941551332255
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[
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[
0,
0,
0
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[
true,
true,
true
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Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_93"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_4416928969286766111908152
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| 2025-04-16T19:56:37
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -23.689367
|
[
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[
0.00044,
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0.0010996041117616088,
0.0009963383432738703,
0.0039614171855977195
]
] | true
| null | null | null | null | null | 0.00044
| 0.00044
| null |
CO_7574598144274459827842422
|
757459814427445982784242299802801527961968963761843697101750133294371117952669360063759516772771981080475816415416206053938126604600296030625023433927174
|
757459814427445982784242299802801527961968963761843697101750133294371117952669360063759516772771981080475816415416206053938126604600296030625023433927174
|
[
[
3.31180000305,
0,
0
],
[
0.0131999999285,
3.32649993896,
0
],
[
-0.00789999961853,
-0.00710000004619,
3.30480003357
]
] |
[
[
0,
0,
0
],
[
1.6585,
1.6597,
1.6524
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_BCC/BCC_deformed_84"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_4412638730934965519272656
|
4412638730934965519272656064465103593886980476415655047941079666275304679438993637250707696554193222538066628830619526603519948357836988394632859063477403
| 2025-04-16T17:35:02
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.442315
|
[
[
-0.00079,
-0.000901,
0.000821
],
[
0.00079,
0.000901,
-0.000821
],
[
-0.00026,
0.000434,
0.000757
],
[
0.00026,
-0.000434,
-0.000757
]
] |
[
[
0.015314703561051989,
0.002750127509537555,
-0.002546710485615894
],
[
0.002750127509537555,
0.014949868628116732,
-0.001781488983764355
],
[
-0.002546710485615894,
-0.001781488983764355,
0.007262701158496395
]
] | true
| null | null | null | null | null | 0.001453
| 0.001182
| null |
CO_1053334554487708907461416
|
10533345544877089074614161510369374833628203100478063444640133985814672127100052245439465349424385087927015605428918607696087976436756761272120068517239285
|
1828894940601655741304021678957604729128028757082991825641329360230221895832677401508863909142404231903858490801700297196850077357454035475114811339358060
|
[
[
4.21250009537,
0,
0
],
[
-0.0190999992192,
4.2062997818,
0
],
[
0.0172000005841,
0.0121999997646,
4.1968998909
]
] |
[
[
2.1149,
0.0061,
2.0984
],
[
2.0967,
2.1031,
0
],
[
-0.0009,
2.1092,
2.0984
],
[
0,
0,
0
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elastic_FCC/FCC_deformed_55"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_4809170315861702310003215
|
4809170315861702310003215624497543902521901208807266092846307603812537943395511084788060864384700978012525267537069835604240083812242425062364428680339924
| 2025-04-16T17:52:39
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| 3.463071
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.636996554281515,
0,
0
],
[
0,
4.636996554281515,
0
],
[
0,
0,
4.636996554281515
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_5501601038375213080334687
|
5501601038375213080334687831780497147309237258858476798027223572865849642979084502841890764065873171690988575681768281363049726040320865189811741609045491
|
3370937657776216582178423556279600645924501938442876592160271983783884801601426246342567485011418959186303221491565623193389803599193830382639877382630973
|
[
[
3.2,
0,
0
],
[
0,
3.2,
0
],
[
0,
0,
3.2
]
] |
[
[
0,
0,
0
],
[
1.6,
1.6,
0
],
[
1.6,
0,
1.6
],
[
0,
1.6,
1.6
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_FCC/FCC_3.2"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_4830185714489717165841345
|
4830185714489717165841345083851093329716151592164002374575472443738479993862019358445312369932771929825913050462898705589666753523355402186531477004734339
| 2025-04-16T16:03:51
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -46.052258
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1277681607273644,
0,
0
],
[
0,
0.1277681607273644,
0
],
[
0,
0,
0.1277681607273644
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_1196109761998740266230980
|
11961097619987402662309805305211017697915318675189839671430876156795636911472123867329167353503774885783734895325451753582213474964403838744251184906469703
|
6548035984036210341263366974252170052616318547164362036410028530654611827397999019790824389171194458472453573253250333284448433006471592145398712779217354
|
[
[
4.1,
0,
0
],
[
0,
4.1,
0
],
[
0,
0,
4.1
]
] |
[
[
0,
0,
0
],
[
2.05,
2.05,
0
],
[
2.05,
0,
2.05
],
[
0,
2.05,
2.05
]
] |
[
true,
true,
true
] |
Ta4
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73,
73,
73
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_FCC/FCC_4.1"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
PO_4852473827020198675822507
|
4852473827020198675822507269558370944223240140866803065326026535222064128304220833071903319912720384179738995259260364092052846752409397006625392825410494
| 2025-04-16T21:51:46
|
DS_rgtu2lkgv5rq_0
| 1
|
VASP
|
DFT-PBE
| -4.781324
|
[
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.7103933192032756,
0,
0
],
[
0,
3.7103933192032756,
0
],
[
0,
0,
3.7103933192032756
]
] | true
| null | null | null | null | null | 0
| 0
| null |
CO_4560173248121398894510421
|
4560173248121398894510421055746499000168371455299925833231773616046474889505022320757416102825871713112055265972933715617677713704409609531413295170560217
|
4560173248121398894510421055746499000168371455299925833231773616046474889505022320757416102825871713112055265972933715617677713704409609531413295170560217
|
[
[
2.6,
0,
0
],
[
0,
2.6,
0
],
[
0,
0,
2.6
]
] |
[
[
0,
0,
0
],
[
1.3,
1.3,
1.3
]
] |
[
true,
true,
true
] |
Ta2
|
Ta
|
A
|
[
"Ta"
] |
[
1
] |
[
73,
73
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Volume_BCC/BCC_2.6"
] | null |
data/MD/5724/MD_4115339512275664497825724.json
| null | null | null |
{"input": {"encut": {"value": 500, "units": "eV"}, "k-point-scheme": {"value": "Monkhorst-Pack"}}, "hash": "4115339512275664497825724316212164586627932271174618624512336879001172599197166189773558112817444857005345533699944806443932988804086107023110268509121214", "id": "MD_4115339512275664497825724"}
|
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