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PO_4916171939484105852245954 | 4916171939484105852245954812596661595668089592231426007513192660751700969085580834847659544923977678838472986314983155694097966505087241360616648758637001 | 2025-04-16T16:41:55 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -1,140.088989 | [
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PO_1005645471798362109998991 | 10056454717983621099989915876898918435162986656394322225013657623039602419201353552850429953581653185589411503381457182958613231343037378431097288953016778 | 2025-04-16T21:29:37 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -566.565735 | [
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PO_1003493173531994513858292 | 10034931735319945138582927493967575288302405899144158448194959125198403954817828781487936269332949042288139913829091814187825559322423768283204552983796528 | 2025-04-16T20:58:52 | DS_h1i3plesx7bc_0 | 1 | VASP | DFT-SCAN | -552.334229 | [
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true,
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
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0,
0,
0
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End of preview. Expand in Data Studio
Cite this dataset
Chen, T., Yuan, F., Liu, J., Geng, H., Zhang, L., Wang, H., and Chen, M. Sn-SCAN PRM 2023. ColabFit, 2023. https://doi.org/10.60732/7d8a06fe
Cite this dataset
Chen, T., Yuan, F., Liu, J., Geng, H., Zhang, L., Wang, H., and Chen, M. Sn-SCAN PRM 2023. ColabFit, 2023. https://doi.org/10.60732/7d8a06feThis 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_h1i3plesx7bc_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
Sn-SCAN PRM 2023
Description
Approximately 6,500 configurations of Sn, including Sn8, Sn16 and Sn32, used in developing a deep potential that predicts the phase diagram of Sn.
Dataset authors
Tao Chen, Fengbo Yuan, Jianchuan Liu, Huayun Geng, Linfeng Zhang, Han Wang, Mohan Chen
Publication
https://doi.org/10.1103/PhysRevMaterials.7.053603
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=Sn-SCAN
License
LGPL-3.0-only
Number of unique molecular configurations
6612
Number of atoms
111768
Elements included
Sn
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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