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_4933361508585672451139953
|
493336150858567245113995300945428628746235557452060185124437100871650334028462454181493206271859886459374124813337266454560012402018671950623748944895265
| 2025-04-16T17:11:09
|
DS_0pv4lpmx2ov3_0
| 1
|
VASP
|
DFT-PBE
| -1,388.291041
|
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[] | null | null | null | null | null | null | 0.094409
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data/MD/3308/MD_2448217553659988427023308.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_4936178646278747011391559
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| 2025-04-16T17:29:28
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/5234/MD_1094930711201526751785234.json
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PO_4937372412270473555186034
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| 2025-04-16T21:56:50
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3308/MD_2448217553659988427023308.json
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{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/9085/MD_6096295873197267269729085.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3308/MD_2448217553659988427023308.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_1003763358958566532869504
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| 2025-04-16T18:16:44
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DS_0pv4lpmx2ov3_0
| 1
|
VASP
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DFT-PBE
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data/MD/3308/MD_2448217553659988427023308.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"}
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PO_1010205580879182014790605
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| 2025-04-16T18:45:21
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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PO_1012329091796580406443026
|
101232909179658040644302624819829312841389559845630375388684811812372137771473156930060934189995596000413382115025770442883413123224231084893147132071045
| 2025-04-16T20:26:29
|
DS_0pv4lpmx2ov3_0
| 1
|
VASP
|
DFT-PBE
| -1,311.799624
|
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[] | null | null | null | null | null | null | 0.497259
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CO_2681277916423092367785850
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data/MD/9085/MD_6096295873197267269729085.json
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DS_0pv4lpmx2ov3_0
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data/MD/5234/MD_1094930711201526751785234.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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data/MD/3308/MD_2448217553659988427023308.json
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DS_0pv4lpmx2ov3_0
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VASP
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data/MD/1356/MD_4590661553078621319071356.json
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DS_0pv4lpmx2ov3_0
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VASP
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DFT-PBE
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[
"NEB_Li5+x__neb_hop_1__initial_2",
"NEB_Li5+x__neb_hop_1__00_2"
] | null |
data/MD/5234/MD_1094930711201526751785234.json
| null | null | null |
{"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "177*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "10949307112015267517852342390991107734407249126113360371672596216915031996086957248406360915855502847097160871697613808538913131610070243995536174035382359", "id": "MD_1094930711201526751785234"}
|
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Cite this dataset
Chen, T., and Seo, D. LiTiO Science 2020. ColabFit, 2024. https://doi.org/10.60732/03896523
Cite this dataset
Chen, T., and Seo, D. LiTiO Science 2020. ColabFit, 2024. https://doi.org/10.60732/03896523This 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_0pv4lpmx2ov3_0
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https://materials.colabfit.org
Dataset Name
LiTiO Science 2020
Description
This dataset contains configurations of lithium titanate from the publication Kinetic Pathways of ionic transport in fast-charging lithium titanate. In order to understand the origin of various EELS (electron energy-loss spectroscopy) spectra features, EELS spectra were simulated using the Vienna Ab initio Simulation (VASP) package. For a specific Li in a given configuration, this is done by calculating the DOS and integrated DOS considering a Li core-hole on the position of the specific Li and calculating the EELS based on the DOS. The minimum energy paths (MEP) and migration energy of Li were calculated in various compositions, including Li4Ti5O12 with an additional Li carrier, Li5Ti5O12 with an additional Li carrier, and Li7Ti5O12 with a Li vacancy carrier.
Dataset authors
Tina Chen, Dong-hwa Seo
Publication
https://doi.org/10.1126/science.aax3520
Original data link
https://doi.org/10.24435/materialscloud:2020.0006/v1
License
CC-BY-4.0
Number of unique molecular configurations
848
Number of atoms
149914
Elements included
Be, Li, 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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