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0.004707,
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[
0.005029,
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[
... | [] | null | null | null | null | null | null | 1.621709 | 0.061509 | null | CO_7068384585744813255701652 | 7068384585744813255701652075062107216535583695568957175322147958174393252815914417827935171520317228444167854497412715443667745174349287596529229587125084 | 2296273981796457028886648428667818916402310635629704671227946420895680728060708506366641198348611563640677595045051085277604242560237280836543864701290623 | [
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0.010750295,
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2.65049,
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[
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7.86661,
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[
7.81868,
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2.56785,
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5.... | [
true,
true,
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0.21678321678321677,
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... | 143 | 3 | 0 | [
0,
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0
] | [
"oxides_cloud__Ca2Fe2O5__NEB__b__03_142"
] | null | data/MD/8939/MD_6104032160811137102508939.json | null | null | null | {"input": {"incar": {"System": "PNMA licopo4", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "31*1 32*3 80*1", "PREC": "medium", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid... |
PO_1003673584121791103633631 | 10036735841217911036336317363128031918093018023578194140875541742625120472576980118523308338689363135541906311990038801996181154126236023832925171744900284 | 2025-04-16T15:23:10 | DS_u7fu1meyxvpc_0 | 1 | VASP | DFT-PBE | -1,637.397719 | [
[
-0.011312,
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0.00646,
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[
0... | [] | null | null | null | null | null | null | 0.970001 | 0.036717 | null | CO_1065886465957654097917956 | 10658864659576540979179560700787401001501667276488472371377954900658726641488410693345633719617288204451739609344669960398595294012082943691857149384644201 | 1778192078227948482505093525952768033389415923372888890098981857408499043647847863948944390614993576766353127306073494221770434285484734025345417322931095 | [
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15.2231,
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3... | [
true,
true,
true
] | Ca15Mn64O128 | Ca15Mn64O128 | A128B64C15 | [
"Ca",
"Mn",
"O"
] | [
0.07246376811594203,
0.30917874396135264,
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... | 207 | 3 | 0 | [
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] | [
"oxides_cloud__CaMn4O8__NEB__path2__03_141"
] | null | data/MD/1477/MD_4482881420892092317191477.json | null | null | null | {"input": {"incar": {"System": "NEB_12", "ISPIND": "2", "ISPIN": "2", "#ISPIN": "1", "MAGMOM": "15*1 64*3 128*1", "PREC": "accurate", "IBRION": "1", "NSW": "151", "ISIF": "0", "ENMAX": "600", "#ISMEAR": "-5", "#ISYM": "0", "IMAGES": "3", "SPRING": "-5", "ISMEAR": "1", "#SIGMA": "0.2", "#POTIM": "0.5 ! Effects FT grid",... |
End of preview. Expand in Data Studio
Cite this dataset
Dompablo, M. E. A., and Casals, J. L. reduced-perovskite and oxidized-marokite oxides. ColabFit, 2024. https://doi.org/10.60732/8dfc08c5
Cite this dataset
Dompablo, M. E. A., and Casals, J. L. reduced-perovskite and oxidized-marokite oxides. ColabFit, 2024. https://doi.org/10.60732/8dfc08c5This 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_u7fu1meyxvpc_0
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Dataset Name
reduced-perovskite and oxidized-marokite oxides
Description
Dataset contains DFT calculations of oxygen-deficient perovskites from the Ca2Fe2O5-brownmillerite and Ca2Mn2O5 structures; and tunnel CaMn4O8, a derivative of the CaMn2O4-marokite with Ca vacancies. The dataset was produced to investigate the effects of oxygen introduction or Ca vacancy introduction in ternary transition metal oxides, as a means to assess potential new Ca-ion battery materials.
Dataset authors
M. Elena Arroyo-de Dompablo, José Luis Casals
Publication
http://doi.org/10.1016/j.ensm.2019.06.002
Original data link
https://doi.org/10.24435/materialscloud:x9-qr
License
CC-BY-4.0
Number of unique molecular configurations
2919
Number of atoms
387258
Elements included
Ca, Fe, Mn, O
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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