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_1001875131338754529256814 | 10018751313387545292568146959712155505060456146312226160756629889461866690087146881583825685687469462218107101437990633067234075786730850255282746394638816 | 2025-04-16T16:47:26 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -68.605545 | [
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PO_1001804507128481558386509 | 10018045071284815583865099794483984020358354345524631043067426858011388567115616321279082678269510170791478267179079018163246432894470914922583171479841456 | 2025-04-16T17:45:08 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -71.209595 | [
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PO_1001799712191625042144732 | 10017997121916250421447321268931886769015384334698461466897446623782729854009904393250134386672196291295855821760963502300124457143279726265878793298241490 | 2025-04-16T17:47:40 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -71.776909 | [
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"init.001_set.002_2"
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PO_1002388315878188556883343 | 10023883158781885568833432090819982289477960418625759205045609801754406167311099717459950593314430551680901371903923516499240777107538384001809819856679647 | 2025-04-16T20:51:28 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -70.944908 | [
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PO_1002355785861087593590439 | 10023557858610875935904399011672532305305898096006020005877666732594285816597269741294693324831858690775611044316638226908080724899508189974654699281005420 | 2025-04-16T22:04:30 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -67.793907 | [
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"data.107_set.000_42"
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PO_1002491093819271665330951 | 10024910938192716653309510163596569706285798243085699856731722413587752699257520432449792162276284230699408898036303946067175932553827033496918554280376799 | 2025-04-16T17:45:47 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -104.980942 | [
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PO_1002495432038404272257370 | 10024954320384042722573704817418930038358616019280481763109034259401821914021909899616851138075822524202186506296852127759542914151483136817776847653220557 | 2025-04-16T18:25:21 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -68.290222 | [
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PO_1000097709788028693067741 | 10000977097880286930677415284319758651784303126036750244843856703674063500441972706701733222618695776722109885461196144531057217483434319360718042416535548 | 2025-04-16T17:31:22 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -103.334702 | [
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PO_1000130949916473460358212 | 1000130949916473460358212619027688191178078975021795619070679110882906828718028449658864680291214167122033477116848430453172826645230871013206057180414162 | 2025-04-16T19:02:01 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -108.934433 | [
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PO_1000348042352059433919680 | 1000348042352059433919680836768756499391934413865940518147334670524405866267307960195651634593297140455521100658322284678966982803195051431251230160608045 | 2025-04-16T17:42:15 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -67.316292 | [
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PO_1000389358999569924725140 | 1000389358999569924725140390362146596311271146278513045038811616076668846002380603067392902766804089086922930358235145384530504621477294831428337216122758 | 2025-04-16T21:17:22 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -71.34523 | [
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PO_1000344096412749669008838 | 10003440964127496690088389800192462273381884465261406008540726998399691889104398234612228638015826838583997973381943055993160308140855049045707490692698014 | 2025-04-16T21:37:17 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -66.480331 | [
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PO_1000636410884468489725562 | 10006364108844684897255620367953396729097638323779145986827317658285962676233288324530549536412825289253556507468593049607957218718148071587839528930262368 | 2025-04-16T21:27:46 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -65.217865 | [
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PO_1000755376436173610668799 | 10007553764361736106687998947371621208170337874385178123808268980490464018746472753118574755910613774144172710567299495610763383160122315413129491293347744 | 2025-04-16T21:23:51 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -65.268166 | [
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PO_1000899455726634702730094 | 10008994557266347027300941895390575755931649748163337676661998619229685831026764250636629548267897231214193653459380938746744410033035558237932991519721613 | 2025-04-16T18:46:05 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -68.979408 | [
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PO_1001011528716588395094652 | 1001011528716588395094652094990171881297716076249932075887670550974761217999054371008384918572518842389264709668866367582672574154587910160049994265549018 | 2025-04-16T16:47:36 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -71.508018 | [
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PO_1001196634477793364299461 | 1001196634477793364299461416722233186220526703674303035078438702894656222848078511457409057227335008254263104147041754710227239876870030242352297304654609 | 2025-04-16T17:10:53 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -65.627853 | [
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PO_1001190697839985362794349 | 10011906978399853627943497658924917970624284076883691957558836361843451148171819393526835740941340241828008668532834985539457633888238248690454211106632129 | 2025-04-16T18:04:40 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -66.353249 | [
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PO_1001156966480355077445667 | 10011569664803550774456672956295925587275325816779846525698188510607926949993058485186022566070558239045155659936157008307696080060909596802145968622879345 | 2025-04-16T17:19:38 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -67.553482 | [
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[
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PO_1001258467898861316974041 | 10012584678988613169740417616954820704725195351855541419569364644372445750528880747366842066560049742172733510571398147394209797332097166450904182231882470 | 2025-04-16T17:11:08 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -103.837791 | [
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[
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PO_1001524091405574771237960 | 10015240914055747712379601636924724071202442811458927012127121986498161270726147490893147392225356354244691859763658429116668154278708752444412285948850562 | 2025-04-16T18:07:29 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -71.088196 | [
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PO_1001515991057989335040103 | 10015159910579893350401030073682475715512449123819672462739871810283778907633575556808893652070566857795451365605087767683691791344113977617705267497355902 | 2025-04-16T18:20:07 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -99.857971 | [
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PO_4910222712447371364684557 | 4910222712447371364684557550313692461103929636056588988007314626096652968463045562687964515350300221840220893405001653190728734233889862226898009264777570 | 2025-04-16T17:26:14 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -103.714523 | [
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PO_4910189364319596307704959 | 4910189364319596307704959093854088307986590171398336659369706252228614385280276541067717262247629276280053176375977728503283091988967406588123149477101779 | 2025-04-16T18:35:06 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -101.210213 | [
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PO_4910034701071011551890210 | 4910034701071011551890210537094337403352496106590437283898331113065479896659377935882652111161650903928804981503027330273147555265627837346866631367863606 | 2025-04-16T17:24:18 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -71.519402 | [
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PO_4910638245007813950300581 | 4910638245007813950300581931639591274187215366804623730547211227213287339565175734762738563731467998295863542945866667659442154908733846743698036315573554 | 2025-04-17T17:45:49 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -68.126999 | [
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PO_4906398428185502133248636 | 4906398428185502133248636447072497402962748686393412043130883974153065454133559773012613654865810288224011388883252511616286012881972383080868773511666268 | 2025-04-16T18:44:20 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -109.031998 | [
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PO_4908651765164227780094105 | 490865176516422778009410549107903372916596263127643198887170761226542155014096124134262580704661199771526591627593211709728718436798623617054579121877224 | 2025-04-16T18:28:43 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -71.400497 | [
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PO_4909534766241346016249325 | 4909534766241346016249325164507693733746197474592166552917840252296460223835897466523119505086497819475129398500494191987057146131241290908266390621508327 | 2025-04-16T17:57:37 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -67.117622 | [
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PO_4924514121430568314772112 | 4924514121430568314772112540381218192049059105227249527461394526129244616757641481134906381208440366604119378350682752190844280486332543508543678705422195 | 2025-04-16T17:55:11 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -66.176521 | [
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PO_4924019233415540890349629 | 4924019233415540890349629203935517241388806604980935121290816529396354083468963380744723577901159980683403206047650341929646240489738282539949080878678398 | 2025-04-16T16:56:16 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -71.225655 | [
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PO_4928975741386180188987611 | 4928975741386180188987611506284602978448136877032682618753344072716943381672822359976423745223221047760562567955737668250350510123752972305925754580885580 | 2025-04-16T18:39:28 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -101.199532 | [
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PO_4927605929789265953795261 | 4927605929789265953795261123765018673795458288716236121356011356805063501178836717478739165707889124790533446806500730311862950041431712964961254730720424 | 2025-04-16T17:45:46 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -71.241806 | [
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PO_4927143730723022764874044 | 4927143730723022764874044509342722053777608956938049109939606214405791262776934398508194787072387652630688018137522386922740214755764841799291579494275584 | 2025-04-16T20:18:47 | DS_v4e6t79tt5xh_0 | 1 | VASP | DFT-PBE | -70.061531 | [
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End of preview. Expand in Data Studio
Cite this dataset
Wu, J., Bai, L., Huang, J., Ma, L., Liu, J., and Liu, S. In2Se3 2D DPGEN. ColabFit, 2023. https://doi.org/10.60732/a8e05a1b
Cite this dataset
Wu, J., Bai, L., Huang, J., Ma, L., Liu, J., and Liu, S. In2Se3 2D DPGEN. ColabFit, 2023. https://doi.org/10.60732/a8e05a1bThis 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_v4e6t79tt5xh_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
In2Se3 2D DPGEN
Description
Approximately 11,500 configurations of In2Se3, including monolayer (20-atom slab) and bulk (30-atom supercell) models.
Dataset authors
Jing Wu, Liyi Bai, Jiawei Huang, Liyang Ma, Jian Liu, Shi Liu
Publication
https://doi.org/10.1103/PhysRevB.104.174107
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=In2Se3-2D-dpgen
License
LGPL-3.0-only
Number of unique molecular configurations
11516
Number of atoms
248370
Elements included
In, Se
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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