property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000734578828050475881424
|
10007345788280504758814244165160165675637918915359555736586751119102819455254325744709992494636095002397351254286409564051525401268305606011179242772429060
| 2025-04-16T20:11:06
|
DS_eyo7scxvrfq0_0
| 1
|
VASP
|
DFT-PBE
| -903.315672
|
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Mg192Sb128
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A3B2
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data/MD/7949/MD_1048777335923896893707949.json
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{"input": {"kpoints": "2 x 2 x 2"}, "hash": "13286606718343948859920662962715441971978733525479111755552095559291883030944458149285223964671751430250893459591175888586861901915493057629736280772580312", "id": "MD_1328660671834394885992066"}
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PO_1002136452109420186123689
|
1002136452109420186123689265936982853181568542921616803915827672893860786255700879505786914439731446071231797102842511196776725757024137135370466568829799
| 2025-04-16T18:54:39
|
DS_eyo7scxvrfq0_0
| 1
|
VASP
|
DFT-PBE
| -930.237754
|
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/6652/MD_5739437367236926564196652.json
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DS_eyo7scxvrfq0_0
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VASP
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data/MD/0747/MD_1185453124057549495660747.json
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DS_eyo7scxvrfq0_0
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VASP
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Mg192Sb128
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Mg3Sb2
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A3B2
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/0074/MD_1042070738230597809680074.json
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DS_eyo7scxvrfq0_0
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VASP
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DS_eyo7scxvrfq0_0
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/5847/MD_9859876826498482309105847.json
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DS_eyo7scxvrfq0_0
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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data/MD/1946/MD_1031598694695036585711946.json
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DS_eyo7scxvrfq0_0
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/5070/MD_9362873282864840426885070.json
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DS_eyo7scxvrfq0_0
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VASP
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[] | null | null | null | null | null | null | 1.423466
| 0.491671
| null |
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/8720/MD_7595034335283627779588720.json
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DS_eyo7scxvrfq0_0
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VASP
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A3B2
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/6896/MD_7486487104917062322076896.json
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| 2025-04-16T18:16:00
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/6958/MD_3469737156771173149616958.json
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DS_eyo7scxvrfq0_0
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A3B2
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[
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/3253/MD_5999798807053153440933253.json
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PO_1055478551961568907394300
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| 2025-04-16T16:50:04
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/7393/MD_1811682970031182824587393.json
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DS_eyo7scxvrfq0_0
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VASP
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/9809/MD_3352684639374577169719809.json
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PO_1056401028867117918336447
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/7300/MD_1323737413276180178667300.json
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DS_eyo7scxvrfq0_0
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/4389/MD_1296817944443018865464389.json
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DS_eyo7scxvrfq0_0
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VASP
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DS_eyo7scxvrfq0_0
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/5538/MD_2932089161935030376985538.json
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DS_eyo7scxvrfq0_0
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/3199/MD_1167497416728024065573199.json
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/0659/MD_1182836286693161368640659.json
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| 2025-04-16T20:58:52
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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data/MD/9423/MD_1209975934340053710399423.json
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DS_eyo7scxvrfq0_0
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/1110/MD_7413629685749903839991110.json
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PO_4712180836240784615442507
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/3637/MD_1339513308177163545673637.json
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| 2025-04-16T16:33:13
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/2225/MD_1110935308533797143172225.json
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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A3B2
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[
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/2263/MD_7427841680093332665992263.json
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PO_1023444869094619272445342
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| 2025-04-16T15:09:28
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/1835/MD_4701977268686504619481835.json
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PO_4761765673956000548764599
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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[
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/4436/MD_7687832881197863565524436.json
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PO_1071257787077020046060131
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| 2025-04-16T20:08:38
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/1981/MD_6144848137784955641861981.json
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{"input": {"kpoints": "2 x 2 x 2"}, "hash": "13286606718343948859920662962715441971978733525479111755552095559291883030944458149285223964671751430250893459591175888586861901915493057629736280772580312", "id": "MD_1328660671834394885992066"}
|
PO_1025883059529618399199748
|
10258830595296183991997488742667482920003399876548154446786634289368480230922025086142926739604944799735152078148359157436962895543419663739837637810764599
| 2025-04-16T21:43:16
|
DS_eyo7scxvrfq0_0
| 1
|
VASP
|
DFT-PBE
| -1,286.828535
|
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/4422/MD_4235342764318176342484422.json
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PO_5006496557807767103047553
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DS_eyo7scxvrfq0_0
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VASP
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data/MD/6744/MD_3341512089066762932946744.json
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DS_eyo7scxvrfq0_0
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VASP
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data/MD/5918/MD_8358035996913984000145918.json
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DS_eyo7scxvrfq0_0
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VASP
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DS_eyo7scxvrfq0_0
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/1188/MD_2161129190901699960201188.json
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DS_eyo7scxvrfq0_0
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[
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/3699/MD_1239338013918038820743699.json
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PO_1077105834631500679137172
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DS_eyo7scxvrfq0_0
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VASP
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Mg192Sb128
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A3B2
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[
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/0375/MD_3515941647841026161340375.json
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PO_1029746688695972767966663
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| 2025-04-17T18:37:27
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DS_eyo7scxvrfq0_0
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VASP
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DFT-PBE
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/9799/MD_1253300509981220869939799.json
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{"input": {"kpoints": "2 x 2 x 2"}, "hash": "13286606718343948859920662962715441971978733525479111755552095559291883030944458149285223964671751430250893459591175888586861901915493057629736280772580312", "id": "MD_1328660671834394885992066"}
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PO_1076912723359638066163992
|
1076912723359638066163992815928216741689289360021211956517647797859133670256884551120674010971451354192929168432753273738704752449300111951622746468029240
| 2025-04-16T20:45:40
|
DS_eyo7scxvrfq0_0
| 1
|
VASP
|
DFT-PBE
| -897.390531
|
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Mg192Sb128
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/7608/MD_9660616891858675017647608.json
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DS_eyo7scxvrfq0_0
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data/MD/2066/MD_1328660671834394885992066.json
|
data/MD/6502/MD_7930050307907924275666502.json
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{"virial": [-9.674985494777456, 0.491873535398595, -8.771867347817645, -3.563635940782178, -1.940361008169525, -5.279479273105945], "hash": "793005030790792427566650278070587648075321829453977513623816727921462556806637201260033449442719633768438179239694177997483234802989236621861605555743203", "id": "MD_7930050307907924275666502"}
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{"input": {"kpoints": "2 x 2 x 2"}, "hash": "13286606718343948859920662962715441971978733525479111755552095559291883030944458149285223964671751430250893459591175888586861901915493057629736280772580312", "id": "MD_1328660671834394885992066"}
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PO_5124320661609230193366247
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| 2025-04-16T19:06:05
|
DS_eyo7scxvrfq0_0
| 1
|
VASP
|
DFT-PBE
| -1,284.736128
|
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/1930/MD_1149581704599879065511930.json
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PO_5106523228208242670372818
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| 2025-04-16T21:23:51
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DS_eyo7scxvrfq0_0
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VASP
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data/MD/3463/MD_1042364135701593585833463.json
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DS_eyo7scxvrfq0_0
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data/MD/2066/MD_1328660671834394885992066.json
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data/MD/3149/MD_8563928785482168242023149.json
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DS_eyo7scxvrfq0_0
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VASP
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[
9.191925939714778,
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]
] |
[
true,
true,
true
] |
Mg192Sb128
|
Mg3Sb2
|
A3B2
|
[
"Mg",
"Sb"
] |
[
0.6,
0.4
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| 2
| 0
|
[
0,
0,
0
] |
[
"training_dataset_Mg3Sb2_39"
] | null |
data/MD/2066/MD_1328660671834394885992066.json
|
data/MD/5572/MD_1103093484831128353325572.json
| null |
{"virial": [-13.699779961078189, -22.968063323672567, -2.499636295341776, 1.698752932120609, -1.884943884405135, -2.865315626169703], "hash": "1103093484831128353325572443498226983751174729862323590796723824618787175711735944706429305809980764985725497956536551699231971749963538527815014572857717", "id": "MD_1103093484831128353325572"}
|
{"input": {"kpoints": "2 x 2 x 2"}, "hash": "13286606718343948859920662962715441971978733525479111755552095559291883030944458149285223964671751430250893459591175888586861901915493057629736280772580312", "id": "MD_1328660671834394885992066"}
|
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