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PO_1000110973434963604260852 | 1000110973434963604260852682743494219745430665112613211483284368064027049069615243804125027773692189521167473380194192187373274828598937380383556582846479 | 2025-04-16T18:08:56 | DS_6e5ljaqa3cfr_0 | 1 | VASP | DFT-PBE-D3 | -10.219808 | [
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PO_1000585343842537824379571 | 10005853438425378243795717159311812457253626024417535001841078735137631468942189292205882391212317399563854514556558545883037480353639535343146692106659714 | 2025-04-16T16:08:23 | DS_6e5ljaqa3cfr_0 | 1 | VASP | DFT-PBE-D3 | -86.78434 | [
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PO_1002503245595829270330372 | 10025032455958292703303725131616526686263859072264304705462971437504587255024320904969269954051658918269317555018335120540011226646456764483346738125255003 | 2025-04-16T17:19:02 | DS_6e5ljaqa3cfr_0 | 1 | VASP | DFT-PBE-D3 | -43.014404 | [
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PO_4909205689852332965651664 | 4909205689852332965651664681966681148118575615748871687843142897601307917041825502776946264570863092514954057134678089163350517970571779476006218605472096 | 2025-04-16T21:43:16 | DS_6e5ljaqa3cfr_0 | 1 | VASP | DFT-PBE-D3 | -83.954468 | [
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PO_4909300891723817304423301 | 4909300891723817304423301813060609730104130163302353633095787814335651596956311562147964624301892772190675389915578522760658214647492222964219250734703873 | 2025-04-16T15:43:08 | DS_6e5ljaqa3cfr_0 | 1 | VASP | DFT-PBE-D3 | -86.639198 | [
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PO_4913250004801943343556164 | 4913250004801943343556164007906820685070795343458968960044361499105513614533406021590552592669566884106205345616752081812488424323201886915657549852662509 | 2025-04-17T18:48:22 | DS_6e5ljaqa3cfr_0 | 1 | VASP | DFT-PBE-D3 | -86.78775 | [
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PO_4915866852301166497458384 | 4915866852301166497458384651515788037555479134984548381472839189715872861954841130244937757618909597004850447065145187776914620552688289035554520966917818 | 2025-04-16T20:10:51 | DS_6e5ljaqa3cfr_0 | 1 | VASP | DFT-PBE-D3 | -41.966549 | [
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PO_4914616475892426162379551 | 4914616475892426162379551648584302161389846727921228734011153735817755451802185636026557460273200312875045993571828044746331126167461396999478303178498071 | 2025-04-16T17:29:32 | DS_6e5ljaqa3cfr_0 | 1 | VASP | DFT-PBE-D3 | -43.299015 | [
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[
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PO_4917496990591654571308747 | 491749699059165457130874775128170414011961198885517346267408439812241238165186625208332746910598356428540752456977738230783927811530804317054431572241271 | 2025-04-16T15:43:22 | DS_6e5ljaqa3cfr_0 | 1 | VASP | DFT-PBE-D3 | -41.084213 | [
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[
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PO_4917250171224590965803970 | 4917250171224590965803970975882786146419993316314650294777554802057353918254078478630252164313029168234151705398734607654028645765538187459678454218766447 | 2025-04-16T17:25:54 | DS_6e5ljaqa3cfr_0 | 1 | VASP | DFT-PBE-D3 | -43.2267 | [
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0.0... | [] | null | null | null | null | null | null | 0.311508 | 0.152584 | null | CO_1109232131553042351562279 | 11092321315530423515622795876621136911460082263842898398497260612377608809577988492365484265150427828343980309630571432832652851685387363431937008897038983 | 4547102416135896041233089461869663574351377661444668352525453965039219008231582224643861260838557338860650745209384860345735768984495233923247377178455365 | [
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PO_4916463148470016849785315 | 4916463148470016849785315078873055385147385929443048292412428900858385561439060011452560180385717825615610159916357272750764992105787420962223280836009534 | 2025-04-16T16:03:49 | DS_6e5ljaqa3cfr_0 | 1 | VASP | DFT-PBE-D3 | -36.975002 | [
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PO_4922924488445374886824081 | 4922924488445374886824081398229663599880443217430661144306275077894605479761478321993089730482375389473212573322039707120778428126440851992162881094882682 | 2025-04-16T18:47:30 | DS_6e5ljaqa3cfr_0 | 1 | VASP | DFT-PBE-D3 | -43.303402 | [
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End of preview. Expand
in Data Studio
Cite this dataset
Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. Ag-PBE MSMSE 2021. ColabFit, 2023. https://doi.org/10.60732/93adbc95
Cite this dataset
Wang, Y., Wang, X., Zhang, L., Xu, B., and Wang, H. Ag-PBE MSMSE 2021. ColabFit, 2023. https://doi.org/10.60732/93adbc95This 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_6e5ljaqa3cfr_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Ag-PBE MSMSE 2021
Description
Approximately 7,600 configurations of Ag used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.
Dataset authors
Yinan Wang, Xiaoyang Wang, Linfeng Zhang, Ben Xu, Han Wang
Publication
https://doi.org/10.1088/1361-651X/ac4002
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=Ag-PBE
License
LGPL-3.0-only
Number of unique molecular configurations
7589
Number of atoms
152114
Elements included
Ag
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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