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_4921056346161055472847275
|
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| 2025-04-16T15:44:28
|
DS_0shp3qrqk9k9_0
| 1
|
VASP
|
DFT-PBE
| -1,314.904331
|
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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PO_1000373779309875825782329
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DS_0shp3qrqk9k9_0
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VASP
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DFT-PBE
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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Mo13V27W14
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Mo13V27W14
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A27B14C13
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/4825/MD_1155704785166962397464825.json
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PO_4908916837697320646060102
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| 2025-04-16T21:29:37
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DS_0shp3qrqk9k9_0
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VASP
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DFT-PBE
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Mo11Nb11Ta11V11W11
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MoNbTaVW
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ABCDE
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data/MD/5361/MD_2759175773273740219965361.json
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PO_4930844689401697600128992
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| 2025-04-17T17:45:49
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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[
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Nb2
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A
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| 1
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data/MD/8042/MD_3665156541636526551758042.json
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PO_4960062277866452439263642
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| 2025-04-16T18:43:09
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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CO_2466226346132465701964741
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PO_1004195444456442792323425
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DS_0shp3qrqk9k9_0
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VASP
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PO_1004957402244926496118057
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| 2025-04-16T15:09:29
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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PO_4963514432846176242555801
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| 2025-04-16T21:51:46
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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Ta32W22
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Ta16W11
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A16B11
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/7387/MD_1150024689564102965157387.json
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PO_4980561507436000413784877
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| 2025-04-16T21:37:22
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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PO_4436093991609037080784698
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DS_0shp3qrqk9k9_0
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VASP
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DFT-PBE
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| 2025-04-16T16:07:34
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DS_0shp3qrqk9k9_0
| 1
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VASP
|
DFT-PBE
| -184.239682
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CO_3119511316677698572694273
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Mo4Nb4Ta4W4
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MoNbTaW
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ABCD
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41,
74,
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74,
41,
74
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| 4
| 3
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1,
1
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/6654/MD_6267111443555237544966654.json
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PO_4990331764135133965286333
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| 2025-04-16T20:34:49
|
DS_0shp3qrqk9k9_0
| 1
|
VASP
|
DFT-PBE
| -15.335806
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[
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0
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0
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| null | null | null | null | null | 0
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CO_1249258210824732403198509
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V2
|
V
|
A
|
[
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[
1
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[
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23
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| 1
| 3
|
[
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1
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[
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1010829872660901650168630
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| 2025-04-17T17:56:16
|
DS_0shp3qrqk9k9_0
| 1
|
VASP
|
DFT-PBE
| -492.186944
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CO_6129488111344112368653027
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Mo11V43
|
Mo11V43
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A43B11
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[
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[
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1
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[
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/7387/MD_1150024689564102965157387.json
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PO_1010851592565567230811803
|
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| 2025-04-16T15:44:35
|
DS_0shp3qrqk9k9_0
| 1
|
VASP
|
DFT-PBE
| -7.22448
|
[
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0
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[] | null | null | null | null | null | null | 0.020242
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CO_1301527434604107518844947
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[
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true
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V2
|
V
|
A
|
[
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| 3
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PO_1011056332483041692122208
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| 2025-04-16T21:30:02
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DS_0shp3qrqk9k9_0
| 1
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VASP
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Nb8Ta4W4
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Nb2TaW
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A2BC
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PO_4461433154046902567421268
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| 2025-04-17T17:45:49
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DS_0shp3qrqk9k9_0
| 1
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VASP
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Mo4Nb4Ta4W4
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MoNbTaW
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ABCD
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PO_4457755614291977764470129
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| 2025-04-16T17:11:24
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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MoNbTaVW
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/5361/MD_2759175773273740219965361.json
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PO_1012333348565711617451134
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DS_0shp3qrqk9k9_0
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VASP
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Mo18Ta36
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data/MD/4825/MD_1155704785166962397464825.json
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PO_4458693019545668874881156
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| 2025-04-16T16:08:59
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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DS_0shp3qrqk9k9_0
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PO_4471712184212477652173655
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DS_0shp3qrqk9k9_0
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VASP
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DFT-PBE
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DS_0shp3qrqk9k9_0
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PO_4491638925507910211203969
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| 2025-04-16T16:08:05
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DS_0shp3qrqk9k9_0
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VASP
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DFT-PBE
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NbW
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AB
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/8042/MD_3665156541636526551758042.json
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PO_1050844057212318722756253
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| 2025-04-16T20:18:09
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
| 10.829281
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[] | null | null | null | null | null | null | 158.156021
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CO_4347205373834095069088655
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Mo2
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Mo
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A
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[
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/8042/MD_3665156541636526551758042.json
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PO_1051885025998515676128070
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| 2025-04-16T16:44:56
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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PO_1052925980674303841228875
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DS_0shp3qrqk9k9_0
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VASP
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DFT-PBE
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PO_1014857107021432135756363
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DS_0shp3qrqk9k9_0
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VASP
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Mo25Nb26Ta26V25W26
|
Mo25Nb26Ta26V25W26
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A26B26C26D25E25
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[
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| 5
| 3
|
[
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1,
1
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[
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data/MD/5165/MD_7964639482890510039065165.json
|
data/MD/9085/MD_2195228023462583199869085.json
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PO_4537081303166598167777349
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| 2025-04-16T18:54:58
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DS_0shp3qrqk9k9_0
| 1
|
VASP
|
DFT-PBE
| -560.688628
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[] | null | null | null | null | null | null | 100.410835
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CO_8102086169766876767926947
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[
true,
true,
true
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Mo11Nb11Ta11V11W11
|
MoNbTaVW
|
ABCDE
|
[
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"V",
"W"
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[
0.2,
0.2,
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0.2,
0.2
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74,
73,
42,
73,
42,
23,
73,
74,
41,
23,
41
] | 55
| 5
| 3
|
[
1,
1,
1
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[
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data/MD/5165/MD_7964639482890510039065165.json
|
data/MD/5361/MD_2759175773273740219965361.json
| null |
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|
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_4551700216784224551950536
|
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| 2025-04-16T21:52:07
|
DS_0shp3qrqk9k9_0
| 1
|
VASP
|
DFT-PBE
| -25.307205
|
[
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0,
0,
0
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[
0,
0,
0
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[
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[
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| null | null | null | null | null | 0
| 0
| null |
CO_6519634712173164383398798
|
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[
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[
true,
true,
true
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W2
|
W
|
A
|
[
"W"
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[
1
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[
74,
74
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| 1
| 3
|
[
1,
1,
1
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[
"bcc_distorted"
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data/MD/5165/MD_7964639482890510039065165.json
|
data/MD/7781/MD_9319549970378023349687781.json
| null |
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{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_4525026600863280669629109
|
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| 2025-04-16T21:28:46
|
DS_0shp3qrqk9k9_0
| 1
|
VASP
|
DFT-PBE
| 63.032542
|
[
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0,
0
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[
397.018299,
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0
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[] | null | null | null | null | null | null | 397.018299
| 397.018299
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CO_1046125264948154193410669
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[
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[
[
0,
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[
true,
true,
true
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Nb2
|
Nb
|
A
|
[
"Nb"
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[
1
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[
41,
41
] | 2
| 1
| 3
|
[
1,
1,
1
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[
"dimer"
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data/MD/5165/MD_7964639482890510039065165.json
|
data/MD/8042/MD_3665156541636526551758042.json
| null |
{"configuration_type": "dimer", "hash": "3665156541636526551758042324463438623482566162366540072058420281939344347627285406387836306321922017102524444963753134885861260049530726392320786009670566", "id": "MD_3665156541636526551758042"}
|
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_4553002857355402452269600
|
4553002857355402452269600152398822623515350658013848423477795479185798296188202906122244787418854829754322062995299071453773413140768353347537949413738164
| 2025-04-16T20:18:09
|
DS_0shp3qrqk9k9_0
| 1
|
VASP
|
DFT-PBE
| -562.291445
|
[
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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PO_4548979162873776431296795
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| 2025-04-16T20:48:22
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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DS_0shp3qrqk9k9_0
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A2B2CD
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PO_4557000356877697333741115
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DS_0shp3qrqk9k9_0
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VASP
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DS_0shp3qrqk9k9_0
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Mo18V18W18
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MoVW
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ABC
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/4825/MD_1155704785166962397464825.json
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PO_1054757536619448976742040
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| 2025-04-16T16:07:32
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DS_0shp3qrqk9k9_0
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VASP
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DFT-PBE
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Mo8Ta8
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AB
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data/MD/6654/MD_6267111443555237544966654.json
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{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
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PO_1055601583003291788420968
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| 2025-04-16T15:18:43
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DS_0shp3qrqk9k9_0
| 1
|
VASP
|
DFT-PBE
| -1,430.785967
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/7781/MD_9319549970378023349687781.json
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PO_1018112139672778516373069
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DS_0shp3qrqk9k9_0
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VASP
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DFT-PBE
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PO_4614484168463052047523189
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| 2025-04-16T21:21:56
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DS_0shp3qrqk9k9_0
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VASP
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Mo12Nb17Ta11V8W6
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data/MD/7140/MD_1099992085483759878267140.json
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PO_4634286058040136504034675
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| 2025-04-16T21:52:07
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DS_0shp3qrqk9k9_0
| 1
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VASP
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Mo4Ta4V4W4
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data/MD/6654/MD_6267111443555237544966654.json
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PO_4643801212054071606043453
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| 2025-04-16T22:04:30
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DS_0shp3qrqk9k9_0
| 1
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VASP
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DFT-PBE
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V54
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V
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A
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data/MD/5165/MD_7964639482890510039065165.json
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data/MD/5545/MD_1269528509913707781945545.json
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PO_4652803949985538071143236
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4652803949985538071143236406547567728948622933388043409650250238210035215315196565040304542519418402895652145950008050147559530067170063379952073785851584
| 2025-04-16T16:05:52
|
DS_0shp3qrqk9k9_0
| 1
|
VASP
|
DFT-PBE
| -556.574193
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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DS_0shp3qrqk9k9_0
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] | true
| null | null | null | null | null | 6.035542
| 2.478689
| null |
CO_7662960497150695214139017
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[
true,
true,
true
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Mo51Nb3
|
Mo17Nb
|
A17B
|
[
"Mo",
"Nb"
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[
0.9444444444444444,
0.05555555555555555
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[
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42,
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42,
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42,
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42,
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42,
42,
42,
42,
41,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 54
| 2
| 3
|
[
1,
1,
1
] |
[
"binary_alloys"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
|
data/MD/7387/MD_1150024689564102965157387.json
| null |
{"configuration_type": "binary_alloys", "hash": "11500246895641029651573874059192165448132640136435773928629088148322484062500376688738698176888958412288984324969982811759240838852180177044023731836797642", "id": "MD_1150024689564102965157387"}
|
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
PO_1059423201751229205197741
|
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| 2025-04-16T19:01:02
|
DS_0shp3qrqk9k9_0
| 1
|
VASP
|
DFT-PBE
| -9.331471
|
[
[
0.08252437,
0,
0
],
[
-0.08252437,
0,
0
]
] |
[] | null | null | null | null | null | null | 0.082524
| 0.082524
| null |
CO_5301112934893119288037806
|
5301112934893119288037806981030273032390949046905356156314366808139924020417747336065430232392846505343515853021502591492586423317779540405025423182482742
|
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|
[
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17
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[
[
0,
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0
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[
4.2,
0,
0
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] |
[
true,
true,
true
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Mo2
|
Mo
|
A
|
[
"Mo"
] |
[
1
] |
[
42,
42
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"dimer"
] | null |
data/MD/5165/MD_7964639482890510039065165.json
|
data/MD/8042/MD_3665156541636526551758042.json
| null |
{"configuration_type": "dimer", "hash": "3665156541636526551758042324463438623482566162366540072058420281939344347627285406387836306321922017102524444963753134885861260049530726392320786009670566", "id": "MD_3665156541636526551758042"}
|
{"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"}
|
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