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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PO_1000940012306221003666809 | 10009400123062210036668098899138616485186377471336356049310778770929043019276182277732222612610475882198267131205591603180162971794096059269598018803258997 | 2025-04-16T19:06:05 | DS_3qumwe2j8lib_0 | 1 | CP2K | DFT-QUICKSTEP | -343,806.3125 | [
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PO_1001177393111805212108299 | 10011773931118052121082991980910164522937031418624752128784610107529946278552844963839898511097402483591918982712814079980946505966800711701969093523215333 | 2025-04-17T18:37:27 | DS_3qumwe2j8lib_0 | 1 | CP2K | DFT-QUICKSTEP | -343,802.1875 | [
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PO_1001328551764808896677934 | 10013285517648088966779345277458041148721697831196113919915161639779614260935953761761467668391757698346264689447227599042007422818100348654938475569010588 | 2025-04-16T16:56:51 | DS_3qumwe2j8lib_0 | 1 | CP2K | DFT-QUICKSTEP | -343,800.25 | [
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[... | [
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PO_1001497655099844351340465 | "100149765509984435134046533959280844001941323731223960748705439333309062530889707938040009015878200(...TRUNCATED) | 2025-04-16T17:44:01 | DS_3qumwe2j8lib_0 | 1 | CP2K | DFT-QUICKSTEP | -343,814.5 | [[0.08551083505153656,-0.40444278717041016,0.24787908792495728],[-0.008379416540265083,-0.3211176395(...TRUNCATED) | [] | null | null | null | null | null | null | 1.696335 | 0.59046 | null | CO_7465507355140224556200225 | "746550735514022455620022539620242574656057188017940981304750609509151757115864642036523118432730900(...TRUNCATED) | "735530615975615817291332686324171501467753025799496801718838952409044814507818049988929405718948373(...TRUNCATED) | [[24.753145217895508,0.0,0.0],[0.0,12.334745407104492,0.0],[-2.817702531814575,0.0,11.44405651092529(...TRUNCATED) | [[7.757124423980713,0.10009653121232986,1.7640647888183594],[9.54109001159668,1.6197054386138916,3.8(...TRUNCATED) | [
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PO_1001639049199163377332490 | "100163904919916337733249008838956739978877689869790726640857080329541515983076054323283895565632214(...TRUNCATED) | 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 | CO_1098404233604722622685855 | "109840423360472262268585576666202023721852582847823859168559043584735548102074731311284243673515681(...TRUNCATED) | "663546103068008725995017172048645150119114070998764040045232316842907394215640937384940489531012623(...TRUNCATED) | [[24.878765106201172,0.0,0.0],[0.0,12.39734172821045,0.0],[-2.8320019245147705,0.0,11.5021333694458](...TRUNCATED) | [[7.738864421844482,0.1558780074119568,1.916293978691101],[9.4470853805542,1.6527585983276367,4.2070(...TRUNCATED) | [
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] | null | data/MD/0444/MD_1252829854165152880050444.json | null | null | null | "{\"basis-set\": \"TZVP\", \"hash\": \"1252829854165152880050444218508389896744686364991783234556413(...TRUNCATED) |
PO_1000007311262259617606330 | "100000731126225961760633033169672347221645383579564576217877562573419285560897180451433816432427247(...TRUNCATED) | 2025-04-16T15:23:12 | DS_3qumwe2j8lib_0 | 1 | CP2K | DFT-QUICKSTEP | -343,816.75 | [[-0.22181490063667297,0.10224706679582596,-0.0734754428267479],[-0.05485278740525246,0.092821918427(...TRUNCATED) | [] | null | null | null | null | null | null | 1.245368 | 0.394565 | null | CO_2507498848924195901695685 | "250749884892419590169568540908881304344041889284652213414905370623771297374890190885050310546381670(...TRUNCATED) | "852095286563979721029639448732034996103675272459569406577051072865085837562962091065461755143593238(...TRUNCATED) | [[24.75234603881836,0.0,0.0],[0.0,12.334345817565918,0.0],[-2.8176112174987793,0.0,11.44368648529052(...TRUNCATED) | [[7.722049713134766,0.00023752570268698037,1.818871259689331],[9.442435264587402,1.5277395248413086,(...TRUNCATED) | [
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PO_1000231097668291498535365 | "100023109766829149853536596649163401501332321159837814210335333677689433149606488923567954819882063(...TRUNCATED) | 2025-04-16T17:13:46 | DS_3qumwe2j8lib_0 | 1 | CP2K | DFT-QUICKSTEP | -343,790.78125 | [[0.4959840476512909,-0.5446094274520874,-0.3332301676273346],[-0.36422857642173767,0.16577787697315(...TRUNCATED) | [] | null | null | null | null | null | null | 4.107507 | 1.410885 | null | CO_4156985520824579618253338 | "415698552082457961825333850461878436851650374541912444204799271431385749770634092321954693421809941(...TRUNCATED) | "132213213706773352675147747831971146691438817736836661441512382957306476296689158894379527479086677(...TRUNCATED) | [[24.955839157104492,0.0,0.0],[0.0,12.435749053955078,0.0],[-2.840775489807129,0.0,11.53776645660400(...TRUNCATED) | [[7.644094944000244,0.18227837979793549,1.8917953968048096],[9.593053817749023,1.413040041923523,3.9(...TRUNCATED) | [
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] | null | data/MD/0444/MD_1252829854165152880050444.json | null | null | null | "{\"basis-set\": \"TZVP\", \"hash\": \"1252829854165152880050444218508389896744686364991783234556413(...TRUNCATED) |
PO_1000189997623614889990229 | "100018999762361488999022989355983343411134997882206508509350360077219965283977285507177121053057827(...TRUNCATED) | 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) | [[7.70225715637207,0.0,1.8000110387802124],[9.454150199890137,1.5418790578842163,3.922149896621704],(...TRUNCATED) | [
true,
true,
true
] | 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 | "100078510333762608296797250909878992163358718830302932876035227431448359105894387715558507858255277(...TRUNCATED) | 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) | [[7.799367427825928,0.154555544257164,2.0974271297454834],[9.583105087280273,1.8672250509262085,4.09(...TRUNCATED) | [
true,
true,
true
] | 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
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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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