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int32 | software
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float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
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string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
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string | configuration_hash
string | structure_hash
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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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DS_yq2whjjndyq5_0
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data/MD/2253/MD_6281748854435351772302253.json
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| 2025-04-16T18:24:27
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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Be3W
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| 2025-04-16T16:08:40
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DS_yq2whjjndyq5_0
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VASP
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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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
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DFT-PBE
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Be27W27
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| 2
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PO_4944077416849571980654234
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| 2025-04-16T21:29:37
|
DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
| -102.277
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CO_8419318101997039431018524
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W12
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W
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A
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| 1
| 3
|
[
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1
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[
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data/MD/2253/MD_6281748854435351772302253.json
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PO_4944465833247422979169039
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| 2025-04-16T17:19:33
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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DS_yq2whjjndyq5_0
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VASP
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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| 2025-04-16T20:19:02
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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DS_yq2whjjndyq5_0
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VASP
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DFT-PBE
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Be16W8
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| 2025-04-16T21:17:22
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DS_yq2whjjndyq5_0
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VASP
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DFT-PBE
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| 2025-04-16T21:13:01
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DS_yq2whjjndyq5_0
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VASP
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| 2025-04-16T21:37:17
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DS_yq2whjjndyq5_0
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VASP
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DFT-PBE
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Be27W27
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AB
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PO_4958045409025073681464550
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| 2025-04-16T21:12:08
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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CO_2340775636422144049476368
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Be4
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Be
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A
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[
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| 1
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data/MD/2253/MD_6281748854435351772302253.json
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PO_4959281044843210027475485
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| 2025-04-17T17:45:49
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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W12
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W
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A
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data/MD/2253/MD_6281748854435351772302253.json
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PO_4965815283386246687288012
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DS_yq2whjjndyq5_0
| 1
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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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DS_yq2whjjndyq5_0
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VASP
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DFT-PBE
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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| 2025-04-16T15:43:22
|
DS_yq2whjjndyq5_0
| 1
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VASP
|
DFT-PBE
| -104.481
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CO_2309905431070330339617180
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W12
|
W
|
A
|
[
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[
1
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2253/MD_6281748854435351772302253.json
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PO_4975566498568657062921480
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| 2025-04-16T16:08:05
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DS_yq2whjjndyq5_0
| 1
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VASP
|
DFT-PBE
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[
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true,
true
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Be8W4
|
Be2W
|
A2B
|
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4,
4,
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4
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| 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_4971035338277830743039730
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| 2025-04-16T17:10:24
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -6.063567
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[
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CO_1884263711958539720806807
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true
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Be2
|
Be
|
A
|
[
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[
1
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[
4,
4
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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_4971878997015033903330182
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| 2025-04-16T16:06:34
|
DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
| -99.5518
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CO_6970848068214811529799420
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true
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W12
|
W
|
A
|
[
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[
1
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[
74,
74,
74,
74,
74,
74,
74,
74,
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74
] | 12
| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2253/MD_6281748854435351772302253.json
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PO_4978332791892820475104977
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| 2025-04-16T20:37:32
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -12.701512
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CO_9931174737043479547930766
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[
true,
true,
true
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Be4
|
Be
|
A
|
[
"Be"
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[
1
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[
4,
4,
4,
4
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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PO_4978842180750303595251309
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| 2025-04-16T19:49:36
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -100.213
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CO_1281955778307407544162518
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true,
true,
true
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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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[
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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PO_4980821986404442670000995
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| 2025-04-16T16:32:30
|
DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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CO_8956369646097313095851000
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true
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Be4W2
|
Be2W
|
A2B
|
[
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[
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[
74,
74,
4,
4,
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4
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| 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_4946638712819696693615560
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| 2025-04-16T17:32:32
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
| -12.712933
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[
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CO_2984939233118489048135537
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true,
true
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Be4
|
Be
|
A
|
[
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[
1
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[
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4,
4,
4
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| 1
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[
1,
1,
1
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[
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PO_4946223403822372331948576
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| 2025-04-16T20:04:36
|
DS_yq2whjjndyq5_0
| 1
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VASP
|
DFT-PBE
| -13.139125
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CO_3854272492214715910930888
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true
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Be4
|
Be
|
A
|
[
"Be"
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[
1
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[
4,
4,
4,
4
] | 4
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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PO_4946299058383707976502254
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| 2025-04-17T18:37:27
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -97.2421
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[
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[
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CO_4844109678247288045855230
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true,
true,
true
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W12
|
W
|
A
|
[
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[
1
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[
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
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"gamma_surface/8195_gamma_surface"
] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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|
PO_4948453443689599150531200
|
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| 2025-04-16T16:46:17
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -11.642236
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[
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0
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[
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[
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CO_7922639970842572794384940
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[
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[
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true,
true
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BeW
|
BeW
|
AB
|
[
"Be",
"W"
] |
[
0.5,
0.5
] |
[
74,
4
] | 2
| 2
| 3
|
[
1,
1,
1
] |
[
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] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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|
PO_4949408366356334802634937
|
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| 2025-04-16T18:35:06
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -8.74105
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[
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0
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[
[
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[
-300.78082137996455,
81.07782769613611,
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] | null | null | null | null | null | null | 0
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CO_3340408234513829475107411
|
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|
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[
[
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[
true,
true,
true
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W
|
W
|
A
|
[
"W"
] |
[
1
] |
[
74
] | 1
| 1
| 3
|
[
1,
1,
1
] |
[
"slice_sample",
"slice_sample/1207_slice_sample"
] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
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|
PO_4949698250287834024763014
|
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| 2025-04-16T16:33:01
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -104.173
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[
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[
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[
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[
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[
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] | null | null | null | null | null | null | 2.739309
| 1.886291
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CO_1105004381823908745989178
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[
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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| 2025-04-16T16:28:27
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DS_yq2whjjndyq5_0
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DFT-PBE
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PO_4951719513408987535420792
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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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PO_4951562345137750099327138
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| 2025-04-16T18:33:43
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DS_yq2whjjndyq5_0
| 1
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VASP
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DFT-PBE
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DS_yq2whjjndyq5_0
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| 2025-04-16T16:03:23
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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DS_yq2whjjndyq5_0
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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
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VASP
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DFT-PBE
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DS_yq2whjjndyq5_0
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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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A2B
|
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4
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| 2
| 3
|
[
1,
1,
1
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[
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data/MD/2253/MD_6281748854435351772302253.json
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PO_1006779031038921269252409
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| 2025-04-16T16:24:36
|
DS_yq2whjjndyq5_0
| 1
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VASP
|
DFT-PBE
| -102.648
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CO_5640825474264995226936370
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true
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W12
|
W
|
A
|
[
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[
1
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[
74,
74,
74,
74,
74,
74,
74,
74,
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74,
74,
74
] | 12
| 1
| 3
|
[
1,
1,
1
] |
[
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data/MD/2253/MD_6281748854435351772302253.json
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PO_1006715964162675953392019
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| 2025-04-16T20:43:06
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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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[
74,
74,
74,
74,
74,
74,
74,
74,
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74,
74,
74
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| 1
| 3
|
[
1,
1,
1
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[
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data/MD/2253/MD_6281748854435351772302253.json
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PO_1006700323999025756579916
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| 2025-04-16T18:30:27
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -5.692744
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[
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CO_1205958739121506778499614
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Be2
|
Be
|
A
|
[
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[
1
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[
4,
4
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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_1006865711470596055788957
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| 2025-04-16T21:51:46
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -6.166574
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[
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0
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CO_5172586683168713740544364
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[
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true,
true
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Be2
|
Be
|
A
|
[
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[
1
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[
4,
4
] | 2
| 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_1006855046458673063387562
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| 2025-04-16T17:32:46
|
DS_yq2whjjndyq5_0
| 1
|
VASP
|
DFT-PBE
| -154.576364
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CO_1148260009518583632257874
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[
true,
true,
true
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Be48
|
Be
|
A
|
[
"Be"
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[
1
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] | 48
| 1
| 3
|
[
1,
1,
1
] |
[
"DFTMD_300K/Be_203"
] | null |
data/MD/2253/MD_6281748854435351772302253.json
| null | null | null |
{"input": {"encut": {"value": 600, "units": "eV"}}, "hash": "6281748854435351772302253557298760168300196311393562166496400109155487061518992225597828250437023020418695408844746626192396165282036203920903677715327235", "id": "MD_6281748854435351772302253"}
|
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