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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000405185151485838854170
|
10004051851514858388541706364856239057362204632109339827043632968393741277804150070559024098329468016433321123880460420106011875737556262198055452246352864
| 2025-04-16T17:49:49
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -53.696842
|
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| null | null | null | null | null | 6.157318
| 2.174345
| null |
CO_9611131650002833235555363
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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,
29,
29,
29,
29
] | 16
| 1
| 0
|
[
0,
0,
0
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[
"data.016_set.000_240"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000504071120031366140911
|
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| 2025-04-16T15:45:08
|
DS_101uk70asqhq_0
| 1
|
VASP
|
DFT-PBE
| -50.457153
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| null | null | null | null | null | 3.69653
| 1.701811
| null |
CO_1023712606192231713307352
|
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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,
29
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"data.043_set.000_56"
] | null |
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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[
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_40"
] | null |
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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| null | null | null | null | null | 2.652473
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CO_8724267776660981748741864
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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_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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DFT-PBE
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CO_5848689657053773752093480
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Cu16
|
Cu
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A
|
[
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1
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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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[
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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
|
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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A
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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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1
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[
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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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Cu16
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DS_101uk70asqhq_0
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Cu16
|
Cu
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|
End of preview. Expand
in Data Studio
Cite this dataset
Zhang, Y., Wang, H., Chen, W., Zeng, J., Zhang, L., Wang, H., and E, W. DP-GEN Cu. ColabFit, 2023. https://doi.org/10.60732/2060021e
Cite this dataset
Zhang, Y., Wang, H., Chen, W., Zeng, J., Zhang, L., Wang, H., and E, W. DP-GEN Cu. ColabFit, 2023. https://doi.org/10.60732/2060021eThis 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_101uk70asqhq_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
DP-GEN Cu
Description
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
Dataset authors
Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, Weinan E
Publication
https://doi.org/10.1016/j.cpc.2020.107206
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen
License
LGPL-3.0-only
Number of unique molecular configurations
15269
Number of atoms
297369
Elements included
Cu
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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