HO LiMoNiTi -- ColabFit
Collection
Datasets from HO LiMoNiTi (https://doi.org/10.1038/s41524-020-0323-8) in ColabFit format
•
5 items
•
Updated
Dataset Viewer
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_1002030425320617700313582
|
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| 2025-04-16T18:43:44
|
DS_fgjil336jos6_0
| 1
|
VASP
|
SCAN
| -630.446081
|
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[] | null | null | null | null | null | null | 60.946178
| 27.623696
| null |
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[
true,
true,
true
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Li8Mo2Ni7O32Ti7
|
Li8Mo2Ni7O32Ti7
|
A32B8C7D7E2
|
[
"Li",
"Mo",
"Ni",
"O",
"Ti"
] |
[
0.14285714285714285,
0.03571428571428571,
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] | 56
| 5
| 3
|
[
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[
"LMNTO-SCAN-validation-data"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
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|
PO_1000666852424829251799943
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| 2025-04-16T21:22:14
|
DS_fgjil336jos6_0
| 1
|
VASP
|
SCAN
| -630.494153
|
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[] | null | null | null | null | null | null | 71.130747
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CO_1195410252668715919445344
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Li8Mo2Ni7O32Ti7
|
Li8Mo2Ni7O32Ti7
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A32B8C7D7E2
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[
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DS_fgjil336jos6_0
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VASP
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SCAN
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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A32B8C7D7E2
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DS_fgjil336jos6_0
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VASP
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SCAN
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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A32B8C7D7E2
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DS_fgjil336jos6_0
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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A32B8C7D7E2
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DS_fgjil336jos6_0
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VASP
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SCAN
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Li8Mo2Ni7O32Ti7
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A32B8C7D7E2
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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A32B8C7D7E2
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DS_fgjil336jos6_0
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VASP
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SCAN
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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A32B8C7D7E2
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DS_fgjil336jos6_0
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VASP
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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A32B8C7D7E2
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[
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DS_fgjil336jos6_0
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VASP
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SCAN
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[
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true,
true
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Li8Mo2Ni7O32Ti7
|
Li8Mo2Ni7O32Ti7
|
A32B8C7D7E2
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[
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[
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data/MD/5202/MD_1086845055867124744315202.json
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PO_4982055911647375407772927
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| 2025-04-16T15:42:59
|
DS_fgjil336jos6_0
| 1
|
VASP
|
SCAN
| -630.304001
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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A32B8C7D7E2
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DS_fgjil336jos6_0
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VASP
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data/MD/5202/MD_1086845055867124744315202.json
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DS_fgjil336jos6_0
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VASP
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SCAN
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Li8Mo2Ni7O32Ti7
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Li8Mo2Ni7O32Ti7
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A32B8C7D7E2
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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 validation. ColabFit, 2023. https://doi.org/10.60732/40d9f4e8
Cite this dataset
Cooper, A. M., Kästner, J., Urban, A., and Artrith, N. HO LiMoNiTi NPJCM 2020 LiMoNiTi validation. ColabFit, 2023. https://doi.org/10.60732/40d9f4e8This 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_fgjil336jos6_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 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.
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
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:
- Downloads last month
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Size of downloaded dataset files:
5.53 MB
Size of the auto-converted Parquet files:
5.53 MB
Number of rows:
1,793