Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
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int32 | nsites
int32 | cell
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string | energy
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sequence | configuration_names
sequence | configuration_dataset_ids
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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A32B8C7D7E2
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VASP
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SCAN
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MD_1086845055867124744315202
| 2024-08-16T14:12:23 |
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PO_1122620436662525774497059
| null | null | null |
[
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[
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CO_1154281923862709226216048
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HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation
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[
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"Johannes Kästner",
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"Nongnuch Artrith"
] |
Validation 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.
|
[
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{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
|
10.60732/40d9f4e8
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DS_fgjil336jos6_0
|
HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation__Cooper-Kästner-Urban-Artrith__DS_fgjil336jos6_0
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Li8Mo2Ni7O32Ti7
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[
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Validation 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.
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HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation__Cooper-Kästner-Urban-Artrith__DS_fgjil336jos6_0
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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[] | null | null | null | -630.652483 | null | 30.485586 | 59.926379 |
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MD_1086845055867124744315202
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[
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[
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Validation 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.
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DS_fgjil336jos6_0
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HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation__Cooper-Kästner-Urban-Artrith__DS_fgjil336jos6_0
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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MD_1086845055867124744315202
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[
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Validation 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.
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HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation__Cooper-Kästner-Urban-Artrith__DS_fgjil336jos6_0
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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Validation 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.
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[
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Validation 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.
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[] | null | null | null | -630.557415 | null | 26.401182 | 68.695911 |
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MD_1086845055867124744315202
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[
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CO_3750367561957788256672534
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HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation
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[
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Validation 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.
|
[
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{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
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DS_fgjil336jos6_0
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HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation__Cooper-Kästner-Urban-Artrith__DS_fgjil336jos6_0
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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MD_1086845055867124744315202
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[
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CO_1206181929533403281345017
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HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation
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[
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"Johannes Kästner",
"Alexander Urban",
"Nongnuch Artrith"
] |
Validation 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.
|
[
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{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
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DS_fgjil336jos6_0
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HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation__Cooper-Kästner-Urban-Artrith__DS_fgjil336jos6_0
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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SCAN
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[] | null | null | null | -630.583029 | null | 28.792474 | 69.249153 |
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MD_1086845055867124744315202
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[
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[
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CO_5795528583128604291504476
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HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation
|
[
"April M. Cooper",
"Johannes Kästner",
"Alexander Urban",
"Nongnuch Artrith"
] |
Validation 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.
|
[
"Li",
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"Ni",
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[] | null | null | null | -631.004718 | null | 26.027841 | 62.41861 |
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MD_1086845055867124744315202
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[
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[
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Validation 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.
|
[
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{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
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DS_fgjil336jos6_0
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HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation__Cooper-Kästner-Urban-Artrith__DS_fgjil336jos6_0
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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A32B8C7D7E2
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[
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[
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Validation 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.
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{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
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DS_fgjil336jos6_0
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HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation__Cooper-Kästner-Urban-Artrith__DS_fgjil336jos6_0
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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[
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"Alexander Urban",
"Nongnuch Artrith"
] |
Validation 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.
|
[
"Li",
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"Ni",
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"Ti"
] | 5 | 1,792 | 1,792 | 100,352 | 0 | 1,792 | 0 | 1,792 | 0 | 1,792 | -630.64165 | 0.118531 | 0 | 2023-12-01T22:33:35 |
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HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation__Cooper-Kästner-Urban-Artrith__DS_fgjil336jos6_0
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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MD_1086845055867124744315202
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[
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CO_9012158351986963724290031
|
HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation
|
[
"April M. Cooper",
"Johannes Kästner",
"Alexander Urban",
"Nongnuch Artrith"
] |
Validation 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.
|
[
"Li",
"Mo",
"Ni",
"O",
"Ti"
] | 5 | 1,792 | 1,792 | 100,352 | 0 | 1,792 | 0 | 1,792 | 0 | 1,792 | -630.64165 | 0.118531 | 0 | 2023-12-01T22:33:35 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
0.14285714285714285,
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0.125,
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] |
CC-BY-4.0
|
{'source-publication': 'https://doi.org/10.1038/s41524-020-0323-8', 'source-data': 'https://doi.org/10.24435/materialscloud:2020.0037/v1', 'other': None}
|
10.60732/40d9f4e8
|
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|
DS_fgjil336jos6_0
|
HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation__Cooper-Kästner-Urban-Artrith__DS_fgjil336jos6_0
|
End of preview. Expand
in Data Studio
Dataset
HO LiMoNiTi NPJCM 2020 LiMoNiTi validation
Description
Validation 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.
Additional details stored in dataset columns prepended with "dataset_".
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
1792
Number of atoms
100352
Elements included
Li, Mo, Ni, O, Ti
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 LiMoNiTi validation. ColabFit, 2023. https://doi.org/10.60732/40d9f4e8
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