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PO_1028069796443595531394467 | 10280697964435955313944671008398403040867640856934930872075425178347733507695699190813992500181358801320812454409845156161403727757136681690935628460446948 | 2025-04-16T18:45:21 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -8.040307 | [
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PO_5065079263006182793624480 | 5065079263006182793624480910965893355198557255738642365393069461130535825660509744047499738058728848761699611922572330459412322122715579047973437915642678 | 2025-04-16T16:00:44 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.700521 | [
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PO_1030386831249746303774028 | 10303868312497463037740283710871120979434221825979523827500338159480341120905578556913079590947329544120766625605474588953706655719220624311982571149698617 | 2025-04-16T21:37:22 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -44.890842 | [
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PO_1081155973183327257307473 | 10811559731833272573074735385462400402244271201612218984646361381408102779538399264217550465235585019395341797558428556986359999237510611602297443410728913 | 2025-04-16T22:04:30 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -8.053849 | [
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[
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PO_5174405559735989145984070 | 5174405559735989145984070604741623839404572327086403748331444794274152768891841494662334470910155809393207754574663763895135479749777080922756631360649311 | 2025-04-16T20:33:21 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.934843 | [
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33
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84
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0
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PO_5217831018130245689749105 | 5217831018130245689749105251732802862328586074635357580319041120066331469991026631431324296336162405642604454375957872330105443728349108249722583355649394 | 2025-04-16T18:54:19 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -8.683583 | [
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51
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0,
0
] | [
"Sb_1"
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PO_5253077525424712242961288 | 5253077525424712242961288224056822407814018696608180205969093933700268822165350126043917352718828637958962058016089963053058506192191092775648424488944517 | 2025-04-16T20:09:34 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.876819 | [
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84,
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"Po_1"
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PO_1089771147675743472866879 | 10897711476757434728668798797183624618793354421567367329580203449684560267890475713365387299019351093936263077694766135829021468618275505652693438036717689 | 2025-04-16T21:13:01 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -45.759571 | [
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PO_5268118582805509163401001 | 5268118582805509163401001212699651129625488481709824869252479491957574244862409328905515737086565267303604530353947831222500324991770342470164156251215847 | 2025-04-16T16:32:50 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -45.53363 | [
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[
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1
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15,
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15
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PO_5309729048624018814152529 | 5309729048624018814152529984852345803579303835067357805141980512361312184436288104757518833876515045922820148148964141876443291641542926854282563146940453 | 2025-04-16T20:11:35 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -8.617243 | [
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true,
true
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51
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0,
0
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"Sb_1"
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PO_5296109399724463511886664 | 5296109399724463511886664356017248686365524902405041010533822216819997990488628824989882182770964361217871863370390726123795675362845441563767287919533216 | 2025-04-16T19:57:36 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -9.270388 | [
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true,
true
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1
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84,
84,
84
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0,
0,
0
] | [
"Po_1"
] | null | data/MD/6896/MD_1697896668993389408566896.json | null | null | null | {"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE Po_d 25May2007", "VRHFIN": "Po", "LEXCH": "8", "EATOM": "-2285.7805", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.000", "POMASS": "208.94", "ZVAL": "16.00", "RCORE": "2.400", "RWIGS": "-1.00", "ENMAX": "264.565", "ENMIN": {"value": 198.4... |
PO_1094070828988363940706248 | 10940708289883639407062486163350383555970554938832393786145894059451875760274090568915870876886622761366044641821386518659504502624714957481398031826723542 | 2025-04-16T21:43:25 | DS_p74559sdjy1q_0 | 1 | VASP 5.4.4 | DFT-PBE | -10.131911 | [
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] | [
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true,
true
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1
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52,
52,
52
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0,
0,
0
] | [
"Te_1"
] | null | data/MD/6914/MD_6107198944517335539786914.json | null | null | null | {"input": {"NCORES_PER_BAND": "1", "incar": {"POTCAR": "PAW_PBE Te 08Apr2002", "VRHFIN": "Te", "LEXCH": "8", "EATOM": "-223.2721", "TITEL": "PAW_PBE", "LULTRA": "F", "IUNSCR": "1", "RPACOR": "2.200", "POMASS": "127.60", "ZVAL": "6.00", "RCORE": "2.300", "RWIGS": "-1.00", "ENMAX": "174.982", "ENMIN": {"value": 131.236, ... |
End of preview. Expand in Data Studio
Cite this dataset
Geng, P., Zybin, S., Naserifar, S., and III, W. A. G. N O F columns non-bonded vdW potential JCP2023. ColabFit, 2024. https://doi.org/10.60732/5617dd04
Cite this dataset
Geng, P., Zybin, S., Naserifar, S., and III, W. A. G. N O F columns non-bonded vdW potential JCP2023. ColabFit, 2024. https://doi.org/10.60732/5617dd04This 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_p74559sdjy1q_0
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https://materials.colabfit.org
Dataset Name
N O F columns non-bonded vdW potential JCP2023
Description
This dataset contains structures of materials from the N (15th), O (16th) and F (16th) columns of the periodic table used for generating a 2-body non-bonded vdW potential.
Dataset authors
Peng Geng, Sergey Zybin, Saber Naserifar, William A. Goddard, III
Publication
https://doi.org/10.1063/5.0174188
Original data link
https://doi.org/10.1063/5.0174188
License
CC-BY-4.0
Number of unique molecular configurations
262
Number of atoms
1494
Elements included
As, At, Bi, O, P, Po, S, Sb, Se, Te
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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