Datasets:
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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| 2025-04-16T17:45:46
|
DS_yq2whjjndyq5_0
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VASP
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DFT-PBE
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data/MD/2253/MD_6281748854435351772302253.json
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PO_1001897856553368532436479
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| 2025-04-16T17:44:15
|
DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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CO_6977944866545789725462432
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
{"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"}
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PO_1001809388513910774207488
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| 2025-04-16T21:28:46
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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CO_3641624640121625428943630
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BeW
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AB
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[
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[
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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PO_1001712466691233284664368
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| 2025-04-16T22:03:29
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
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CO_6919227302791739225131285
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Be3W
|
Be3W
|
A3B
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[
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| 2
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[
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
{"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"}
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PO_1001776293257691557193169
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| 2025-04-16T16:08:30
|
DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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CO_1300671645480793808414014
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W
|
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A
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| 1
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[
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
{"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"}
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PO_1001987500900716929696175
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| 2025-04-16T20:58:52
|
DS_yq2whjjndyq5_0
| 1
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VASP
|
DFT-PBE
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Be36W12
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Be3W
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A3B
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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VASP
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Be36W12
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Be3W
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A3B
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PO_1002102036242637167498516
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| 2025-04-16T16:32:54
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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Be8W4
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Be2W
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A2B
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data/MD/2253/MD_6281748854435351772302253.json
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PO_1002149725529950120906065
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| 2025-04-16T17:26:05
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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PO_1002443246072029780842295
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| 2025-04-16T20:56:28
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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W53
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W
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A
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| 1
| 3
|
[
1,
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1
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[
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PO_1000983398472210128219160
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| 2025-04-16T16:09:32
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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CO_1099307708532339661755435
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Be2
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Be
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A
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| 1
| 3
|
[
1,
1,
1
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[
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PO_1000964334317053124576346
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| 2025-04-17T18:48:22
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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CO_9266864081519964413563487
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Be4W2
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Be2W
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A2B
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[
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[
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4
] | 6
| 2
| 3
|
[
1,
1,
1
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[
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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PO_1000970534844497678429373
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| 2025-04-16T17:08:59
|
DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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CO_6265024193352308103360769
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true
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Be8W4
|
Be2W
|
A2B
|
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| 2
| 3
|
[
1,
1,
1
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[
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PO_1000929407864735879181478
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| 2025-04-16T18:36:30
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -18.915524
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CO_1113433446105381830677140
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[
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true,
true
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Be3W
|
Be3W
|
A3B
|
[
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] |
[
0.75,
0.25
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[
74,
4,
4,
4
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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PO_1000914761582286306995155
|
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| 2025-04-16T21:22:14
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -48.65865
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| 0.602173
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CO_1102071411505403769260526
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[
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true,
true
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Be12W
|
Be12W
|
A12B
|
[
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[
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[
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4
] | 13
| 2
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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|
PO_1001095105544335484914265
|
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| 2025-04-16T16:20:59
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -151.709633
|
[
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CO_7425939816403731406628956
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Be48
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Be
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A
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| 1
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|
[
1,
1,
1
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[
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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PO_1001040366887889212940731
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| 2025-04-16T17:15:37
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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true
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W12
|
W
|
A
|
[
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[
1
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[
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74,
74,
74,
74,
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74,
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74
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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PO_1001131887036054133729250
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| 2025-04-16T16:55:35
|
DS_yq2whjjndyq5_0
| 1
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VASP
|
DFT-PBE
| -45.060862
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CO_4315655844633108919575320
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[
true,
true,
true
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Be12W
|
Be12W
|
A12B
|
[
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[
0.9230769230769231,
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[
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4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 13
| 2
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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|
PO_1001171408820218683832245
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| 2025-04-16T20:08:41
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -17.693715
|
[
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_1323310900314168748233971
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[
true,
true,
true
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Be3W
|
Be3W
|
A3B
|
[
"Be",
"W"
] |
[
0.75,
0.25
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[
74,
4,
4,
4
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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|
PO_1001166452802890866893357
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| 2025-04-16T16:50:24
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -18.612901
|
[
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0
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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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[
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0
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[
0,
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]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_3516940982463481268564484
|
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|
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|
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[
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],
[
1.87984,
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0
]
] |
[
true,
true,
true
] |
Be3W
|
Be3W
|
A3B
|
[
"Be",
"W"
] |
[
0.75,
0.25
] |
[
74,
4,
4,
4
] | 4
| 2
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
{"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"}
|
PO_1001270215975807572261684
|
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| 2025-04-16T18:32:22
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -47.63404
|
[
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0,
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0
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0,
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DS_yq2whjjndyq5_0
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Be36W12
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Be3W
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A3B
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| 2025-04-16T21:28:46
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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Be48
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Be
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A
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1
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[
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PO_1001670772173396789041150
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| 2025-04-16T18:56:42
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DS_yq2whjjndyq5_0
| 1
|
VASP
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DFT-PBE
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Be4
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Be
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A
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[
1
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[
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| 1
| 3
|
[
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data/MD/2253/MD_6281748854435351772302253.json
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PO_1000075303419318609985297
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| 2025-04-16T18:34:51
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -11.277264
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[
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CO_3018863582097795839606567
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BeW
|
BeW
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AB
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| 2
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[
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data/MD/2253/MD_6281748854435351772302253.json
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PO_1000200089711398617684869
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| 2025-04-16T21:14:40
|
DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
| -103.635
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DS_yq2whjjndyq5_0
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| 2025-04-16T20:44:25
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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PO_1000341054793224559771683
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DS_yq2whjjndyq5_0
| 1
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VASP
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Be2
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[
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PO_1000385797663766344972486
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| 2025-04-16T16:26:23
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DS_yq2whjjndyq5_0
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VASP
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DFT-PBE
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W
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A
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[
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PO_1000334907237872786669827
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| 2025-04-16T16:20:54
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DS_yq2whjjndyq5_0
| 1
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VASP
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Be4
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Be
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A
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[
1
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[
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4
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| 1
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1
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[
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PO_1000528968814307919140489
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| 2025-04-16T21:22:14
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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CO_1046629086084067271306109
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W12
|
W
|
A
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PO_1000594371270521438925900
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| 2025-04-16T18:04:10
|
DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
| -6.089569
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CO_1097898593840865928838284
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Be2
|
Be
|
A
|
[
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[
1
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[
4,
4
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| 1
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|
[
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[
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data/MD/2253/MD_6281748854435351772302253.json
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PO_1000605595000151824527727
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| 2025-04-16T18:12:42
|
DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
| -102.015
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CO_6370787955335913905016683
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W12
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W
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A
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DS_yq2whjjndyq5_0
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VASP
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DFT-PBE
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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Be4
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PO_1000756672267876870988743
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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Be4W2
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Be2W
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A2B
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data/MD/2253/MD_6281748854435351772302253.json
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PO_1000781741595372716973808
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| 2025-04-16T15:18:28
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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W12
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W
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A
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1
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[
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data/MD/2253/MD_6281748854435351772302253.json
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PO_1000750655383829969974780
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| 2025-04-16T21:43:16
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
| -8.87836
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[
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0
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| null |
CO_3539986155350833735252919
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W
|
W
|
A
|
[
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[
1
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[
74
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| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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PO_1000876428541060704505994
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| 2025-04-16T16:41:55
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -228.61261
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[
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0
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] | null | null | null | null | null | null | 3.188621
| 1.270655
| null |
CO_3923742488509177808061592
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[
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[
true,
true,
true
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Be36W12
|
Be3W
|
A3B
|
[
"Be",
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[
0.75,
0.25
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4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | 48
| 2
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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|
PO_1000855399491286607220312
|
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| 2025-04-16T21:28:46
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -6.154954
|
[
[
0,
0,
0
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[
0,
0,
0
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[
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0
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[
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] | null | null | null | null | null | null | 0
| 0
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CO_2912858923796095416371372
|
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[
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[
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[
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true,
true
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Be2
|
Be
|
A
|
[
"Be"
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[
1
] |
[
4,
4
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
{"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"}
|
PO_4923950610242729217280392
|
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| 2025-04-16T16:44:56
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -12.753669
|
[
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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
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[
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] | null | null | null | null | null | null | 0
| 0
| null |
CO_2256761408491097362498434
|
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|
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[
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[
0,
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]
] |
[
true,
true,
true
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Be4
|
Be
|
A
|
[
"Be"
] |
[
1
] |
[
4,
4,
4,
4
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
{"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"}
|
PO_4922750235443112348536536
|
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| 2025-04-16T20:08:38
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -12.870533
|
[
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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 | null | 0
| 0
| null |
CO_5070337934268951659373676
|
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[
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0
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[
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[
0,
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]
] |
[
true,
true,
true
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Be4
|
Be
|
A
|
[
"Be"
] |
[
1
] |
[
4,
4,
4,
4
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
"Elast_FCC_Vol/Elastic_FCC_699"
] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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|
PO_4922922025793541899834341
|
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| 2025-04-16T16:59:46
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -5.632178
|
[
[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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0,
0
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[
0,
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0
],
[
0,
0,
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]
] | null | null | null | null | null | null | 0
| 0
| null |
CO_6789029843910983942293480
|
6789029843910983942293480464485684467050321289165196127206804845406098915391010338957327352290412582164258873138934513148850829847185925165874417232132194
|
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|
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[
0,
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0
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[
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]
] |
[
[
0,
0,
0
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[
1.37398,
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1.39358
]
] |
[
true,
true,
true
] |
Be2
|
Be
|
A
|
[
"Be"
] |
[
1
] |
[
4,
4
] | 2
| 1
| 3
|
[
1,
1,
1
] |
[
"Elast_BCC_Vol/Elastic_BCC_19"
] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
{"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"}
|
PO_4922395715791455684820628
|
4922395715791455684820628113996354278440689056215224647037237516569102420676062055106449561368499650349906883512085909082038257381029301844811884682579328
| 2025-04-16T21:22:14
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -8.83062
|
[
[
0,
0,
0
]
] |
[
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CO_9821577626569968540423368
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W
|
W
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A
|
[
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[
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[
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|
[
1,
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1
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[
"slice_sample",
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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PO_4922292075193777970301384
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| 2025-04-16T17:27:47
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DS_yq2whjjndyq5_0
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VASP
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DFT-PBE
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[
true,
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W12
|
W
|
A
|
[
"W"
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[
1
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[
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74,
74,
74,
74,
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| 1
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|
[
1,
1,
1
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[
"gamma_surface",
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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PO_4924324397210098700766197
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| 2025-04-16T19:02:23
|
DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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CO_2415696415865995653749393
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Be4W2
|
Be2W
|
A2B
|
[
"Be",
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[
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[
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74,
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| 2
| 3
|
[
1,
1,
1
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[
"EOS/EOS_C15_148"
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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|
End of preview. Expand
in Data Studio
Cite this dataset
Wood, M. A., Cusentino, M. A., Wirth, B. D., and Thompson, A. P. WBe PRB2019. ColabFit, 2023. https://doi.org/10.60732/7500db4b
Cite this dataset
Wood, M. A., Cusentino, M. A., Wirth, B. D., and Thompson, A. P. WBe PRB2019. ColabFit, 2023. https://doi.org/10.60732/7500db4bThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_yq2whjjndyq5_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
WBe PRB2019
Description
This data set was originally used to generate a multi-component linear SNAP potential for tungsten and beryllium as published in Wood, M. A., et. al. Phys. Rev. B 99 (2019) 184305. This data set was developed for the purpose of studying plasma material interactions in fusion reactors.
Dataset authors
Mitchell A. Wood, Mary Alice Cusentino, Brian D. Wirth, Aidan P. Thompson
Publication
https://doi.org/10.1103/PhysRevB.99.184305
Original data link
https://github.com/FitSNAP/FitSNAP/tree/master/examples/WBe_PRB2019
License
CC-BY-4.0
Number of unique molecular configurations
25055
Number of atoms
524332
Elements included
Be, W
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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