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_1000841075749966188862611
|
10008410757499661888626112467951930870472051046723898844741707262298508344640164378681319968337011327210883931332783855494889049757858099755914732167065243
| 2025-04-16T21:52:07
|
DS_3qumwe2j8lib_0
| 1
|
CP2K
|
DFT-QUICKSTEP
| -343,797.46875
|
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[
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data/MD/0444/MD_1252829854165152880050444.json
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DS_3qumwe2j8lib_0
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CP2K
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DFT-QUICKSTEP
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Ga128O192
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Ga2O3
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A3B2
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[
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| 2
| 0
|
[
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[
"NNP-Ga2O3_raw_with0K_set.006_374",
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data/MD/0444/MD_1252829854165152880050444.json
| null | null | null |
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|
PO_1001177393111805212108299
|
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| 2025-04-17T18:37:27
|
DS_3qumwe2j8lib_0
| 1
|
CP2K
|
DFT-QUICKSTEP
| -343,802.1875
|
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[
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data/MD/0444/MD_1252829854165152880050444.json
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DS_3qumwe2j8lib_0
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CP2K
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DFT-QUICKSTEP
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Ga2O3
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A3B2
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| 2
| 0
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[
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] | null |
data/MD/0444/MD_1252829854165152880050444.json
| null | null | null |
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|
PO_1001497655099844351340465
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| 2025-04-16T17:44:01
|
DS_3qumwe2j8lib_0
| 1
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CP2K
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DFT-QUICKSTEP
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| [[0.08551083505153656,-0.40444278717041016,0.24787908792495728],[-0.008379416540265083,-0.3211176395(...TRUNCATED)
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[] | null | null | null | null | null | null | 1.696335
| 0.59046
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[
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Ga128O192
|
Ga2O3
|
A3B2
|
[
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[
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| 320
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data/MD/0444/MD_1252829854165152880050444.json
| null | null | null | "{\"basis-set\": \"TZVP\", \"hash\": \"1252829854165152880050444218508389896744686364991783234556413(...TRUNCATED)
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PO_1001639049199163377332490
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| 2025-04-16T20:51:24
|
DS_3qumwe2j8lib_0
| 1
|
CP2K
|
DFT-QUICKSTEP
| -343,796.40625
| [[-0.14447371661663055,0.9116674661636353,0.725785493850708],[0.5022640228271484,0.08053301274776459(...TRUNCATED)
|
[] | null | null | null | null | null | null | 3.728659
| 1.379741
| null |
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Ga128O192
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Ga2O3
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A3B2
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[
"Ga",
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| 320
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[
0,
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[
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data/MD/0444/MD_1252829854165152880050444.json
| null | null | null | "{\"basis-set\": \"TZVP\", \"hash\": \"1252829854165152880050444218508389896744686364991783234556413(...TRUNCATED)
|
PO_1000007311262259617606330
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| 2025-04-16T15:23:12
|
DS_3qumwe2j8lib_0
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CP2K
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DFT-QUICKSTEP
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|
[
true,
true,
true
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Ga128O192
|
Ga2O3
|
A3B2
|
[
"Ga",
"O"
] |
[
0.4,
0.6
] | [31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,(...TRUNCATED)
| 320
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[
0,
0,
0
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[
"NNP-Ga2O3_raw_with0K_set.000_807",
"NNP-Ga2O3_raw_without0K_set.009_306"
] | null |
data/MD/0444/MD_1252829854165152880050444.json
| null | null | null | "{\"basis-set\": \"TZVP\", \"hash\": \"1252829854165152880050444218508389896744686364991783234556413(...TRUNCATED)
|
PO_1000231097668291498535365
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| 2025-04-16T17:13:46
|
DS_3qumwe2j8lib_0
| 1
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CP2K
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DFT-QUICKSTEP
| -343,790.78125
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[] | null | null | null | null | null | null | 4.107507
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CO_4156985520824579618253338
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|
[
true,
true,
true
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Ga128O192
|
Ga2O3
|
A3B2
|
[
"Ga",
"O"
] |
[
0.4,
0.6
] | [31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,(...TRUNCATED)
| 320
| 2
| 0
|
[
0,
0,
0
] |
[
"NNP-Ga2O3_raw_without0K_set.001_300",
"NNP-Ga2O3_raw_with0K_set.006_761"
] | null |
data/MD/0444/MD_1252829854165152880050444.json
| null | null | null | "{\"basis-set\": \"TZVP\", \"hash\": \"1252829854165152880050444218508389896744686364991783234556413(...TRUNCATED)
|
PO_1000189997623614889990229
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| 2025-04-16T16:46:17
|
DS_3qumwe2j8lib_0
| 1
|
CP2K
|
DFT-QUICKSTEP
| -343,818.5
| [[0.05322330445051193,-0.06502597033977509,-0.0034554912708699703],[-0.08041524142026901,-0.11025074(...TRUNCATED)
|
[] | null | null | null | null | null | null | 1.612176
| 0.115212
| null |
CO_3117242754558442521852001
| "311724275455844252185200186786689816888755810345521955572083616490269915045547790569413378743708330(...TRUNCATED)
| "986589824620786534387558159316179420784712257364127227871157515904103104055188592156187696357331262(...TRUNCATED)
| [[24.753721237182617,0.0,0.0],[0.0,12.335031509399414,0.0],[-2.817767858505249,0.0,11.44432163238525(...TRUNCATED)
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|
[
true,
true,
true
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Ga128O192
|
Ga2O3
|
A3B2
|
[
"Ga",
"O"
] |
[
0.4,
0.6
] | [31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,(...TRUNCATED)
| 320
| 2
| 0
|
[
0,
0,
0
] |
[
"NNP-Ga2O3_raw_with0K_set.009_285"
] | null |
data/MD/0444/MD_1252829854165152880050444.json
| null | null | null | "{\"basis-set\": \"TZVP\", \"hash\": \"1252829854165152880050444218508389896744686364991783234556413(...TRUNCATED)
|
PO_1000785103337626082967972
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| 2025-04-16T21:13:40
|
DS_3qumwe2j8lib_0
| 1
|
CP2K
|
DFT-QUICKSTEP
| -343,801.5
| [[0.7242146730422974,1.1300262212753296,-0.5097844004631042],[0.13631907105445862,-1.166861772537231(...TRUNCATED)
|
[] | null | null | null | null | null | null | 3.051988
| 1.173522
| null |
CO_8863248651578983759158844
| "886324865157898375915884438963417021093651520837000351234505351899656505448559070548166524516756749(...TRUNCATED)
| "999466861810523608639784283246801015067575670593244555431297185514270795408996794465889946045476677(...TRUNCATED)
| [[24.868120193481445,0.0,0.0],[0.0,12.392037391662598,0.0],[-2.8307900428771973,0.0,11.4972124099731(...TRUNCATED)
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|
[
true,
true,
true
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Ga128O192
|
Ga2O3
|
A3B2
|
[
"Ga",
"O"
] |
[
0.4,
0.6
] | [31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,31,(...TRUNCATED)
| 320
| 2
| 0
|
[
0,
0,
0
] |
[
"NNP-Ga2O3_raw_with0K_set.003_766",
"NNP-Ga2O3_raw_without0K_set.005_323"
] | null |
data/MD/0444/MD_1252829854165152880050444.json
| null | null | null | "{\"basis-set\": \"TZVP\", \"hash\": \"1252829854165152880050444218508389896744686364991783234556413(...TRUNCATED)
|
End of preview. Expand
in Data Studio
Cite this dataset
Li, R., Liu, Z., Rohskopf, A., Gordiz, K., Henry, A., Lee, E., and Luo, T. NNP-Ga2O3. ColabFit, 2023. https://doi.org/10.60732/6fd38e1f
Cite this dataset
Li, R., Liu, Z., Rohskopf, A., Gordiz, K., Henry, A., Lee, E., and Luo, T. NNP-Ga2O3. ColabFit, 2023. https://doi.org/10.60732/6fd38e1fThis 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_3qumwe2j8lib_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
NNP-Ga2O3
Description
9,200 configurations of beta-Ga2O3, including two configuration sets. One contains DFT data for 8400 configurations simulated between temperatures of 50K - 600K. The second contains configurations with 0K simulation temperature.
Dataset authors
Ruiyang Li, Zeyu Liu, Andrew Rohskopf, Kiarash Gordiz, Asegun Henry, Eungkyu Lee, Tengfei Luo
Publication
https://doi.org/10.1063/5.0025051
Original data link
https://github.com/RuiyangLi6/NNP_Ga2O3
License
CC0-1.0
Number of unique molecular configurations
9200
Number of atoms
2944000
Elements included
Ga, O
Properties included
energy, atomic forces
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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