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_1000016582747372044767080 | 10000165827473720447670805521911096290935460608224761737847033153577309539438665554525928824207341908712396146783251491435610673905872007997135015806852075 | 2025-04-16T18:28:20 | DS_yk3t004l8dpd_0 | 1 | VASP | DFT | -525.049377 | [
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"bulk"
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PO_1000087801044487013283694 | 10000878010444870132836946090251457466265988116647763438856266261897798182823185417635318813248206764010502765503171132895309129756100838818888358618878172 | 2025-04-16T21:52:07 | DS_yk3t004l8dpd_0 | 1 | VASP | DFT | -270.480133 | [
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] | true | null | null | null | null | null | 4.925465 | 1.817044 | null | CO_4402017198244116135091286 | 4402017198244116135091286077240642621310528751950896036365979955688686685853671864193348793624751131452745501817618972928591217994285657610213357893140738 | 5263924137828225037487512264486482990686551930870135293022887875322339059012204037299875195904120930238928470777821148305155466172537699078165284566130172 | [
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"mp-1285_PtO2"
] | null | data/MD/7461/MD_2560775344979083417957461.json | null | null | null | {"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"} |
PO_1000089631671568565621319 | 10000896316715685656213195627887292527777821309296302305075380792584264252616053407486970820361172841809578050326523632209412191888218347548028672450404518 | 2025-04-16T18:53:17 | DS_yk3t004l8dpd_0 | 1 | VASP | DFT | -329.719696 | [
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0.3840064108371734... | [
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] | true | null | null | null | null | null | 5.819721 | 2.27933 | null | CO_1267816884489894187310652 | 12678168844898941873106528831454586056258559948032517589280965123831486959160485441681441850997893926199128574082352747923034872368551362546505597150770467 | 10267807789645695093405694119116367664378158205323201120265458564329243140415999365127314748022837524439608328982826873798566292117939323048313184296157124 | [
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[
... | [
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true,
true
] | Mg32O32 | MgO | AB | [
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"thermal_expansion"
] | null | data/MD/7461/MD_2560775344979083417957461.json | null | null | null | {"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"} |
PO_1000076553878350297113186 | 10000765538783502971131867681827901748929447581626361274240991086321467500491408918180348170407153295339976461210208396518159590339685981545490259151296180 | 2025-04-16T21:38:17 | DS_yk3t004l8dpd_0 | 1 | VASP | DFT | -328.55603 | [
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] | true | null | null | null | null | null | 8.125973 | 2.746707 | null | CO_6268338769531904712093631 | 6268338769531904712093631070071251274281937376150612218172695073420341955414455069460790269996543356137696891960584917404411349662209687539460823745247007 | 12605480608659258967473228758879245131735706359296153526173880128681635684884290864229172480394438211636907308265282134802630011727578742543576401320289736 | [
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[
7.... | [
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true,
true
] | Mg32O32 | MgO | AB | [
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... | 64 | 2 | 0 | [
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"thermal_expansion"
] | null | data/MD/7461/MD_2560775344979083417957461.json | null | null | null | {"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"} |
PO_1000256714758116786259234 | 10002567147581167862592343676200076843361165236702396965621517025723539788174532717301420061055688304620132061152692448580779905973284575083053575528042912 | 2025-04-16T21:51:00 | DS_yk3t004l8dpd_0 | 1 | VASP | DFT | -276.540222 | [
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"mp-1285_PtO2"
] | null | data/MD/7461/MD_2560775344979083417957461.json | null | null | null | {"input": {"ediff": 1e-07, "encut": {"value": 520, "units": "eV"}, "kspacing": {"value": 0.24, "units": "Ang^-1"}}, "hash": "2560775344979083417957461347563209222981260982718421828035789779955187257292777944383763545418865495636687586868182599272976743601199745987597481193898410", "id": "MD_2560775344979083417957461"} |
PO_1000138436379541427723754 | 10001384363795414277237541828873153198272230946852723053807331801008565547923413748332217257363602265641734153533037885426084564707464210487156059523392523 | 2025-04-16T21:23:51 | DS_yk3t004l8dpd_0 | 1 | VASP | DFT | -36.41243 | [
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[... | [
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29,
8,
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PO_1000137886954996950897233 | 1000137886954996950897233359218486172215865384936091208898358587037563508172131156092395944602176183574208830415039570646833377675414226687737373442485021 | 2025-04-16T16:54:17 | DS_yk3t004l8dpd_0 | 1 | VASP | DFT | -650.329651 | [
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PO_1000155134885514327995249 | 10001551348855143279952493291496812725688168951881596931850021399347101574774024777805608902572815927130529360217335877954848478443180750999327043164223074 | 2025-04-16T20:28:56 | DS_yk3t004l8dpd_0 | 1 | VASP | DFT | -186.628174 | [
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true
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true
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true,
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PO_1000802557336563160677318 | 10008025573365631606773187914338208624358778697070353024272197300685679727311736291978821799984250090745927385180983934639769476908225613033889610251698348 | 2025-04-16T17:33:30 | DS_yk3t004l8dpd_0 | 1 | VASP | DFT | -20.883839 | [
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true,
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47,
47,
47,
8,
8
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0,
0,
0
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true,
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0.6666666666666666,
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78,
78,
8,
8,
8,
8
] | 6 | 2 | 0 | [
0,
0,
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End of preview. Expand in Data Studio
Cite this dataset
Wisesa, P., Andolina, C. M., and Saidi, W. A. TdS-PdV Atari5200. ColabFit, 2023. https://doi.org/10.60732/009ff6b1
Cite this dataset
Wisesa, P., Andolina, C. M., and Saidi, W. A. TdS-PdV Atari5200. ColabFit, 2023. https://doi.org/10.60732/009ff6b1This 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_yk3t004l8dpd_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
TdS-PdV Atari5200
Description
Approximately 45,000 configurations of metal oxides of Mg, Ag, Pt, Cu and Zn, with initial training structures taken from the Materials Project database.
Dataset authors
Pandu Wisesa, Christopher M. Andolina, Wissam A. Saidi
Publication
https://doi.org/10.1021/acs.jpclett.2c03445
Original data link
https://doi.org/10.5281/zenodo.7278341
License
CC0-1.0
Number of unique molecular configurations
44010
Number of atoms
1975080
Elements included
Ag, Cu, Mg, O, Pt, Zn
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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