property_id
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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_1000405185151485838854170
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| 2025-04-16T17:49:49
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_9611131650002833235555363
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Cu16
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Cu
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A
|
[
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1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000504071120031366140911
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| 2025-04-16T15:45:08
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_1023712606192231713307352
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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29,
29,
29
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| 1
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[
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0
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[
"data.043_set.000_56"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000610970932836454974994
|
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| 2025-04-16T17:30:38
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -37.252888
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| null | null | null | null | null | 5.464204
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CO_1100387157666881426914533
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
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0
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[
"data.049_set.000_40"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000681965160084915259818
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| 2025-04-16T20:35:24
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -50.586555
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CO_8724267776660981748741864
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Cu16
|
Cu
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A
|
[
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1
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[
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PO_1000670855429687452626909
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| 2025-04-16T20:11:35
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DS_101uk70asqhq_0
| 1
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VASP
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CO_5848689657053773752093480
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Cu16
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Cu
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A
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PO_1001746704980427077609128
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| 2025-04-16T17:16:57
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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Cu32
|
Cu
|
A
|
[
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[
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1001702472840561076618409
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| 2025-04-16T18:14:38
|
DS_101uk70asqhq_0
| 1
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VASP
|
DFT-PBE
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A
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DS_101uk70asqhq_0
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Cu16
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Cu
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PO_1001959188660344228106072
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| 2025-04-16T16:10:10
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DS_101uk70asqhq_0
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Cu16
|
Cu
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A
|
[
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PO_1002175174126133219687144
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| 2025-04-17T18:37:27
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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Cu16
|
Cu
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A
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data/MD/5202/MD_1086845055867124744315202.json
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| 2025-04-16T16:54:00
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DS_101uk70asqhq_0
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VASP
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Cu16
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Cu
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A
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000861853847704039781226
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| 2025-04-16T21:30:02
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DS_101uk70asqhq_0
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VASP
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Cu16
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Cu
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A
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1000900692785516190660976
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| 2025-04-16T22:04:30
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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Cu12
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Cu
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A
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[
1
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1001004906405403173733536
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| 2025-04-16T17:06:11
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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Cu16
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Cu
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A
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1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1001388253181374526390230
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DS_101uk70asqhq_0
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VASP
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Cu32
|
Cu
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A
|
[
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[
1
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[
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PO_1001428240755422299919050
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| 2025-04-16T18:09:37
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DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_3106178396700801862356061
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Cu16
|
Cu
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A
|
[
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1
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[
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PO_1001423268281386550620865
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| 2025-04-16T16:33:01
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_8695251642490996825516261
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[
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true
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Cu16
|
Cu
|
A
|
[
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[
1
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1001535480930562044970929
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| 2025-04-16T18:49:39
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -103.360977
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| null | null | null | null | null | 6.45009
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CO_8175096177185192440940457
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Cu32
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4910218005833667287129766
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| 2025-04-16T17:19:02
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -53.043312
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| null | null | null | null | null | 9.966497
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CO_9380360230134586231035744
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[
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4902955988771825541058652
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| 2025-04-16T16:30:42
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -58.722481
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| null | null | null | null | null | 0.000017
| 0.000009
| null |
CO_1200239077978049822529346
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[
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true,
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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] | 16
| 1
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|
[
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[
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] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4904631610065712403528225
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| 2025-04-16T16:49:26
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -53.927166
|
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DS_101uk70asqhq_0
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Cu32
|
Cu
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A
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[
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| 2025-04-16T16:23:41
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DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_4583076378729169386072155
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Cu16
|
Cu
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A
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4906241253754264051045914
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| 2025-04-16T20:03:29
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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DS_101uk70asqhq_0
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VASP
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Cu32
|
Cu
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A
|
[
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[
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| 2025-04-16T19:49:43
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DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_1272434450302874735432749
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Cu16
|
Cu
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A
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4912346519853382531520503
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| 2025-04-16T21:51:00
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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DS_101uk70asqhq_0
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Cu16
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| 2025-04-16T18:30:26
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DS_101uk70asqhq_0
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Cu16
|
Cu
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A
|
[
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PO_4916121307154058460065589
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| 2025-04-16T17:55:48
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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Cu16
|
Cu
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A
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[
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PO_4917610359882280024969304
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| 2025-04-16T21:21:56
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DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_3027951198449296234283504
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true,
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Cu16
|
Cu
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A
|
[
"Cu"
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[
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4917769363205512033089128
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| 2025-04-16T17:48:35
|
DS_101uk70asqhq_0
| 1
|
VASP
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DFT-PBE
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CO_4757906250670602562237987
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Cu16
|
Cu
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A
|
[
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[
1
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| 1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4919454047443026501103929
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| 2025-04-16T16:46:49
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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| null | null | null | null | null | 1.416844
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CO_5761985774878311476381327
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Cu32
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4920740062130073369568704
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| 2025-04-16T21:37:17
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -43.025185
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DS_101uk70asqhq_0
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Cu32
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Cu
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A
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DS_101uk70asqhq_0
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VASP
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DFT-PBE
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Cu16
|
Cu
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A
|
[
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1
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29,
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| 0
|
[
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0
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[
"data.041_set.000_8"
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4918975921417395114263167
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| 2025-04-17T17:56:16
|
DS_101uk70asqhq_0
| 1
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VASP
|
DFT-PBE
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CO_1305670825645254400344796
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Cu12
|
Cu
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A
|
[
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[
1
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[
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29,
29,
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29,
29,
29
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| 0
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[
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0
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[
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PO_4923715600277664052706118
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| 2025-04-17T18:48:22
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DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_7362225614351675245998827
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[
true,
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true
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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29,
29,
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29,
29,
29,
29,
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29,
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| 1
| 0
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4922277059428446542858434
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| 2025-04-16T19:49:49
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -46.393364
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| null | null | null | null | null | 3.399066
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CO_2717889099534034910747060
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[
true,
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true
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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29,
29,
29,
29,
29,
29,
29,
29,
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] | 16
| 1
| 0
|
[
0,
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4924215845146399805047399
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| 2025-04-16T20:19:31
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -42.028652
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| null | null | null | null | null | 0.371544
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CO_3754276965854519341348016
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Cu12
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Cu
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A
|
[
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1
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| 2025-04-16T21:22:14
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DS_101uk70asqhq_0
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VASP
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Cu16
|
Cu
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A
|
[
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1
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[
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PO_4921207756257465033135824
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| 2025-04-16T16:24:36
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DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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| null | null | null | null | null | 6.524133
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CO_1058492044119312477081395
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[
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4921750489871641347394573
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| 2025-04-16T20:43:06
|
DS_101uk70asqhq_0
| 1
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VASP
|
DFT-PBE
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[] | null | null | null | null | null | null | 0.226568
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CO_7665450270937335035626169
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[
true,
true,
true
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_4925863042659718802963494
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| 2025-04-16T16:10:07
|
DS_101uk70asqhq_0
| 1
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VASP
|
DFT-PBE
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DS_101uk70asqhq_0
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| 2025-04-16T17:03:28
|
DS_101uk70asqhq_0
| 1
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VASP
|
DFT-PBE
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CO_2759801138576496840895357
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Cu16
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Cu
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A
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[
1
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[
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PO_4928610117365022198702494
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| 2025-04-16T20:46:51
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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| null | null | null | null | null | 3.204654
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CO_1122015845175055898407766
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Cu16
|
Cu
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A
|
[
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[
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4928255976617330772198388
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| 2025-04-17T18:48:22
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_6964778355602829958128424
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[
true,
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4938795343618604550456756
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| 2025-04-16T16:10:44
|
DS_101uk70asqhq_0
| 1
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VASP
|
DFT-PBE
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CO_6796075348978219666215670
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Cu16
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A
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PO_4938367497477680667360327
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DS_101uk70asqhq_0
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Cu16
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PO_4938293112244151340315584
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| 2025-04-16T21:51:00
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DS_101uk70asqhq_0
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VASP
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Cu16
|
Cu
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A
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PO_4927639944221108115898109
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| 2025-04-16T21:13:01
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_1867767133095564212739588
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Cu16
|
Cu
|
A
|
[
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1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1002628526655089359877435
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| 2025-04-16T18:54:58
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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Cu32
|
Cu
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A
|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1002757664152443171633708
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| 2025-04-16T15:18:29
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DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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true
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Cu12
|
Cu
|
A
|
[
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[
1
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[
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| 1
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[
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[
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PO_1002735677874277205462018
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| 2025-04-16T21:44:51
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_5595193723609499969572113
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[
true,
true,
true
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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] | 16
| 1
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|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1002787420438051873371447
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| 2025-04-16T21:27:46
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -38.484333
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| null | null | null | null | null | 3.444362
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CO_6067687171217901873114480
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1002826165353496808707493
|
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| 2025-04-16T17:32:46
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -54.525623
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| null | null | null | null | null | 1.356246
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CO_1888612309719319270755664
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[
true,
true,
true
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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29,
29,
29,
29,
29,
29,
29,
29
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| 1
| 0
|
[
0,
0,
0
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[
"data.065_set.000_59"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1002968268753629989976581
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| 2025-04-16T21:30:02
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -41.913494
|
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0.143014594912529,
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| null | null | null | null | null | 0.561699
| 0.295954
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CO_4080343356455569574839410
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.024_set.000_86"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1003006768912361722341124
|
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| 2025-04-17T17:56:16
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -39.469547
|
[
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3.296914577484131,
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| null | null | null | null | null | 10.179021
| 2.658597
| null |
CO_6763448965653683308560414
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] |
[
true,
true,
true
] |
Cu12
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
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[
"data.034_set.000_11"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1003238203067575805631848
|
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| 2025-04-16T18:44:19
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -58.861027
|
[
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[
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] |
[] | null | null | null | null | null | null | 0.420757
| 0.285943
| null |
CO_1021993001356971436899638
|
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[
4.280930042266846,
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] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"deepmd_set.000_592"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_4935533967034447347341612
|
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| 2025-04-16T19:04:33
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -55.184544
|
[
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1.6274570226669312,
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0.009491000324487686
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DS_101uk70asqhq_0
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Cu16
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PO_4934729797220089770481550
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| 2025-04-16T18:08:07
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DS_101uk70asqhq_0
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VASP
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DFT-PBE
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CO_1146799621453409445420577
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DS_101uk70asqhq_0
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DS_101uk70asqhq_0
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Cu32
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Cu
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A
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1
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[
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DS_101uk70asqhq_0
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VASP
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Cu16
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A
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PO_4939498513012425840929768
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| 2025-04-16T17:13:10
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DS_101uk70asqhq_0
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VASP
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Cu32
|
Cu
|
A
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[
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| 2025-04-16T18:22:24
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_9443359266352168129334553
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Cu16
|
Cu
|
A
|
[
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[
1
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1003403581254405908081139
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| 2025-04-16T16:33:01
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DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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Cu16
|
Cu
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A
|
[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1003622924979192686712227
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| 2025-04-16T16:47:36
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_3739979886889258557810480
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Cu32
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1003729338183060418690706
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| 2025-04-16T17:19:33
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -58.120209
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| null | null | null | null | null | 1.743585
| 0.680062
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CO_6121842430021843659847240
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[
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1003703056870704679308164
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| 2025-04-16T16:07:10
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DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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[] | null | null | null | null | null | null | 0.122742
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CO_4175852319258975074051192
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true
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Cu16
|
Cu
|
A
|
[
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[
1
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29,
29,
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[
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1003729082541108700896865
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| 2025-04-16T22:03:29
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -51.404408
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| null | null | null | null | null | 1.563817
| 0.791729
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CO_7933056133899710798341407
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[
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true
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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29,
29,
29,
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29,
29,
29
] | 16
| 1
| 0
|
[
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1003752073492168046293889
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| 2025-04-16T20:52:57
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -113.26796
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| null | null | null | null | null | 2.698433
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CO_5055962891366021051800627
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[
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Cu32
|
Cu
|
A
|
[
"Cu"
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[
1
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| 1
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1003835598397066865419662
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| 2025-04-16T15:43:52
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -52.564228
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| null | null | null | null | null | 1.504729
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CO_4299933212438724943252300
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true,
true,
true
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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29,
29
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| 1
| 0
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[
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1003991649479155324088856
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| 2025-04-16T16:41:55
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -48.119675
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| null | null | null | null | null | 8.470715
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CO_1210330430352655972574883
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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29,
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29,
29,
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] | 16
| 1
| 0
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1003911351786141587691887
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| 2025-04-16T20:44:25
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -38.265583
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CO_1250551569650962243497167
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1003909544451748081961155
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| 2025-04-16T19:57:19
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -51.567299
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CO_7349096359156365434962433
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true,
true
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
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[
"data.064_set.000_7"
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1003919578957039558687868
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| 2025-04-17T18:16:17
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DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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CO_1175720216429781259403011
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[
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true
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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29,
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[
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0
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1004167630376016283066479
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| 2025-04-16T21:29:37
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
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| null | null | null | null | null | 0.927025
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CO_9599829865569190735738186
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[
true,
true,
true
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Cu12
|
Cu
|
A
|
[
"Cu"
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[
1
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[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.049_set.000_27"
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data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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PO_1004205878649094400788737
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| 2025-04-16T20:19:31
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -44.506275
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| null | null | null | null | null | 6.700808
| 2.251394
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CO_2025989306919537498177434
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[
true,
true,
true
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Cu16
|
Cu
|
A
|
[
"Cu"
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[
1
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[
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
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0
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[
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] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1004255208515851452880767
|
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| 2025-04-16T21:13:01
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -22.172342
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Cu32
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Cu
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A
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DS_101uk70asqhq_0
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VASP
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Cu16
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Cu
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A
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PO_1004461204479424042418217
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| 2025-04-16T16:30:02
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DS_101uk70asqhq_0
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VASP
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DFT-PBE
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Cu32
|
Cu
|
A
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[
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[
1
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_1004535669589510809881907
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| 2025-04-16T20:22:06
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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Cu16
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DS_101uk70asqhq_0
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Cu16
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A
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| 2025-04-16T15:18:43
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DS_101uk70asqhq_0
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VASP
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Cu32
|
Cu
|
A
|
[
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[
1
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[
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PO_1004961445264117597530887
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| 2025-04-17T17:45:49
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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DS_101uk70asqhq_0
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Cu32
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Cu
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A
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DS_101uk70asqhq_0
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VASP
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CO_7176842471397282514318030
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Cu16
|
Cu
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A
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PO_1006053575631340047361885
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| 2025-04-16T17:45:46
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DS_101uk70asqhq_0
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VASP
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DFT-PBE
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Cu16
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DS_101uk70asqhq_0
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Cu16
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| 2025-04-16T16:45:12
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DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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Cu16
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Cu
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A
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PO_1006345975743947634216366
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| 2025-04-17T18:26:41
|
DS_101uk70asqhq_0
| 1
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VASP
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DFT-PBE
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| null | null | null | null | null | 2.026789
| 0.770675
| null |
CO_7211914971328457216501544
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[
true,
true,
true
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Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"data.016_set.000_225"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1006266177047815521819279
|
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| 2025-04-16T20:09:34
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -38.659122
|
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1.0141520500183105,
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1.6172343492507935,
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| null | null | null | null | null | 4.097245
| 1.741721
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CO_1326439838789670598078059
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[
true,
true,
true
] |
Cu12
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 12
| 1
| 0
|
[
0,
0,
0
] |
[
"data.049_set.000_1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1006245835026028660857781
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| 2025-04-16T20:40:07
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -58.87801
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[] | null | null | null | null | null | null | 0.183406
| 0.088714
| null |
CO_1098713504019109332915785
|
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[
2.715790033340454,
5.782670021057129,
2.818190097808838
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] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"deepmd_set.000_842"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1006428904117884089859063
|
10064289041178840898590635660045355506488337238096911830248338278817624859403314559533429298113789116652923923079897017649210545382688562083040428515482946
| 2025-04-16T21:09:01
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -55.117916
|
[
[
1.8117530345916748,
3.508181095123291,
0.2045069932937622
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1.211351990699768,
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[
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2.14951753616333
],
[
1.031911015510559,
2.14951753616333,
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] | true
| null | null | null | null | null | 4.101252
| 1.36015
| null |
CO_1192310227849766553519105
|
11923102278497665535191052196246877113536872146299569227144928976813614393708741839713790765373319975105122311091407098777093867943953012602289036912639370
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0
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[
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3.9752399921417236,
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[
6.57496976852417,
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[
4.172999858856201,
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[
2.1190199851989746,
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[
3.719399929046631,
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],
[
3.783440113067627,
3.191270112991333,
8.54973030090332
]
] |
[
true,
true,
true
] |
Cu16
|
Cu
|
A
|
[
"Cu"
] |
[
1
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"data.008_set.000_9"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
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