HO LiMoNiTi -- ColabFit
Collection
Datasets from HO LiMoNiTi (https://doi.org/10.1038/s41524-020-0323-8) in ColabFit format • 5 items • Updated
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_1001759442536849792786408 | 10017594425368497927864080536686835972262091708731859742183477544401844048176339071795815020644911025636580633485437318576289091358823465407967991482509829 | 2025-04-16T21:37:22 | DS_1i4q8uyams32_0 | 1 | VASP | SCAN | -630.519602 | [
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PO_4915272705652977734637857 | 4915272705652977734637857863790675486076642320100763687015835258384602902358870816090525668986171301357395925534828010641941115361340259125133815052503133 | 2025-04-16T17:24:18 | DS_1i4q8uyams32_0 | 1 | VASP | SCAN | -630.199098 | [
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PO_1002776848336832139848626 | 10027768483368321398486264405253060335619078456464197726283047806764437284883958876840326070631597912582893376425161467731395853947110934005022268605390863 | 2025-04-16T21:12:08 | DS_1i4q8uyams32_0 | 1 | VASP | SCAN | -630.640452 | [
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PO_1000198861651269894033059 | 10001988616512698940330593865937400263082203745093031411358847090733351950984864696627440108840977675448879084895267331299899843910210374578945387586289363 | 2025-04-16T20:39:54 | DS_1i4q8uyams32_0 | 1 | VASP | SCAN | -630.883258 | [
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PO_4937813352529888964023202 | 4937813352529888964023202335722448509834020243273591183082385919529172719123944996563027812968763193576686261009721805387439960101435744270023744179128229 | 2025-04-16T21:22:14 | DS_1i4q8uyams32_0 | 1 | VASP | SCAN | -630.470603 | [
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PO_4904367809009942285349394 | 4904367809009942285349394310206512391564417296961606020884830891539818036393185002314726497350827445707715104103267150337360059265743571170477116366336796 | 2025-04-16T20:51:28 | DS_1i4q8uyams32_0 | 1 | VASP | SCAN | -630.490891 | [
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PO_1003638047352015947599499 | 1003638047352015947599499472407961093471447197067241251955600271633037905431742869884314702965075754299168082747229625478588079845557958538977902193370823 | 2025-04-16T18:21:24 | DS_1i4q8uyams32_0 | 1 | VASP | SCAN | -630.81287 | [
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PO_1007187497443097485625380 | 10071874974430974856253801203407805170905933044487375054682603815979029180476286426374059689043088029407346939443457087149192844923226870993801694580084470 | 2025-04-16T17:55:11 | DS_1i4q8uyams32_0 | 1 | VASP | SCAN | -629.96403 | [
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PO_4433499439420412830685694 | 4433499439420412830685694018095355976074109150298870895441265452761676067111732873249271549227250575865072077361299186388414763732658504287233842481428081 | 2025-04-16T21:22:14 | DS_1i4q8uyams32_0 | 1 | VASP | SCAN | -631.080079 | [
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PO_4976903312954858930654373 | 4976903312954858930654373644954604663801489196027306683683689496677247091460650995765958358021258510604500970552115551410497816798480534074518136807447378 | 2025-04-16T20:11:35 | DS_1i4q8uyams32_0 | 1 | VASP | SCAN | -630.963523 | [
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PO_4976989981335675158556081 | 497698998133567515855608196771794293272676502241932008196642810456200949433630926581473552342179817534421530215390439110692684369759926910821773340435626 | 2025-04-16T21:21:56 | DS_1i4q8uyams32_0 | 1 | VASP | SCAN | -630.938532 | [
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PO_4976487321153930096884100 | 4976487321153930096884100761067046913583550517011164958227468783852242600156330299398050616835436325678349845823457709433428988852452847888319732419989290 | 2025-04-16T16:20:54 | DS_1i4q8uyams32_0 | 1 | VASP | SCAN | -630.414193 | [
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PO_4445017749584891816787221 | 4445017749584891816787221997131869674476718644727301367890030890943111423261005286604944479200054969879367067523771488668483416446669511320167611126455219 | 2025-04-16T15:18:28 | DS_1i4q8uyams32_0 | 1 | VASP | SCAN | -630.760007 | [
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End of preview. Expand in Data Studio
Cite this dataset
Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 LiMoNiTi train. ColabFit, 2023. https://doi.org/10.60732/1c1bf708
Cite this dataset
Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 LiMoNiTi train. ColabFit, 2023. https://doi.org/10.60732/1c1bf708This 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_1i4q8uyams32_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
HO LiMoNiTi NPJCM 2020 LiMoNiTi train
Description
Training configurations of Li8Mo2Ni7Ti7O32 from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansion as a means of reducing computational costs.
Dataset authors
April M. Cooper, Johannes Kästner, Alexander Urban, Nongnuch Artrith
Publication
https://doi.org/10.1038/s41524-020-0323-8
Original data link
https://doi.org/10.24435/materialscloud:2020.0037/v1
License
CC-BY-4.0
Number of unique molecular configurations
824
Number of atoms
46144
Elements included
Li, Mo, Ni, O, Ti
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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