LiGePS / LiSiPS SSE PBE -- ColabFit
Collection
Related datasets containing either LiSiPS or LiGePS structures, calculated either using PBE or PBEsol DFT methods -- ColabFit format
•
4 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_1002852034090678512045554
|
10028520340906785120455541860977908028727894051162700327915750193339099412707773564835927697840043041883832120320998322481862505743064463265885726113920168
| 2025-04-16T16:03:53
|
DS_4lev0d7cs1yl_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -1,650.911255
|
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CO_1322998453013833097292029
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[
true,
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true
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Ge16Li160P32S192
|
GeLi10P2S12
|
A12B10C2D
|
[
"Ge",
"Li",
"P",
"S"
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[
0.04,
0.4,
0.08,
0.48
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| 400
| 4
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[
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null | "{\"input\": {\"encut\": {\"value\": 650, \"units\": \"eV\"}}, \"hash\": \"9985399391223336507104240(...TRUNCATED)
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PO_1001037213316157197236900
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| 2025-04-16T19:56:48
|
DS_4lev0d7cs1yl_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -1,640.34668
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[
true,
true,
true
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Ge16Li160P32S192
|
GeLi10P2S12
|
A12B10C2D
|
[
"Ge",
"Li",
"P",
"S"
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[
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0.4,
0.08,
0.48
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| 400
| 4
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[
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[
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] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null | "{\"input\": {\"encut\": {\"value\": 650, \"units\": \"eV\"}}, \"hash\": \"9985399391223336507104240(...TRUNCATED)
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PO_1001242316308123279989980
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| 2025-04-16T18:27:49
|
DS_4lev0d7cs1yl_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -1,661.513428
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| [[130.03562927246094,-12.767647743225098,-9.297171592712402],[-12.767647743225098,93.02694702148438,(...TRUNCATED)
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| null | null | null | null | null | 4.908676
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[
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|
[
true,
true,
true
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Ge16Li160P32S192
|
GeLi10P2S12
|
A12B10C2D
|
[
"Ge",
"Li",
"P",
"S"
] |
[
0.04,
0.4,
0.08,
0.48
] | [3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3(...TRUNCATED)
| 400
| 4
| 0
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[
0,
0,
0
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[
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data/MD/4240/MD_9985399391223336507104240.json
| null | null | null | "{\"input\": {\"encut\": {\"value\": 650, \"units\": \"eV\"}}, \"hash\": \"9985399391223336507104240(...TRUNCATED)
|
PO_1001378311692031899833884
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| 2025-04-16T20:58:52
|
DS_4lev0d7cs1yl_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -1,667.227539
| [[0.2573789954185486,0.969897985458374,-0.21775199472904205],[-0.2050440013408661,0.535269021987915,(...TRUNCATED)
| [[5.999230861663818,-8.896777153015137,16.19191551208496],[-8.896777153015137,17.794103622436523,2.1(...TRUNCATED)
| true
| null | null | null | null | null | 7.285963
| 1.218842
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CO_1443693275332214638686302
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[
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[
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|
[
true,
true,
true
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Ge16Li160P32S192
|
GeLi10P2S12
|
A12B10C2D
|
[
"Ge",
"Li",
"P",
"S"
] |
[
0.04,
0.4,
0.08,
0.48
] | [3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3(...TRUNCATED)
| 400
| 4
| 0
|
[
0,
0,
0
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[
"LiGePS-iter.000012-data.020_set.000_14"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null | "{\"input\": {\"encut\": {\"value\": 650, \"units\": \"eV\"}}, \"hash\": \"9985399391223336507104240(...TRUNCATED)
|
PO_1001387019184466483499059
| "100138701918446648349905944518474517157006111138670742521059574608470396001112788371830504608881334(...TRUNCATED)
| 2025-04-16T17:42:42
|
DS_4lev0d7cs1yl_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -210.161057
| [[-0.554311990737915,-0.367931991815567,0.028328999876976013],[0.20353400707244873,-0.16363599896430(...TRUNCATED)
| [[-1.9842654466629028,-0.7092664837837219,2.630298137664795],[-0.7092664837837219,6.490240573883057,(...TRUNCATED)
| true
| null | null | null | null | null | 3.151864
| 1.095918
| null |
CO_5691045684698465783321772
| "569104568469846578332177213070272295383439638096728048228670799751172596377562557984172006663852951(...TRUNCATED)
| "973603982622731577295186865716177609141806301072123012803522468636904649312293520867561118983113110(...TRUNCATED)
|
[
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0,
0
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[
0,
8.95885181427002,
0
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[
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|
[
true,
true,
true
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Ge2Li20P4S24
|
GeLi10P2S12
|
A12B10C2D
|
[
"Ge",
"Li",
"P",
"S"
] |
[
0.04,
0.4,
0.08,
0.48
] | [3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,32,32,15,15,15,15,16,16,16,16,16,16,16,16,16,16,16,16,16,16(...TRUNCATED)
| 50
| 4
| 0
|
[
0,
0,
0
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[
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] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null | "{\"input\": {\"encut\": {\"value\": 650, \"units\": \"eV\"}}, \"hash\": \"9985399391223336507104240(...TRUNCATED)
|
PO_1002140137944387166854449
| "100214013794438716685444962870649477317072102118807972243094190656911664958482910563639771454376791(...TRUNCATED)
| 2025-04-16T17:54:49
|
DS_4lev0d7cs1yl_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -205.467468
| [[0.2442149966955185,-0.6324380040168762,0.5035319924354553],[-0.23504400253295898,0.164506003260612(...TRUNCATED)
| [[-7.3509907722473145,4.316734790802002,12.04261302947998],[4.316734790802002,-5.191455841064453,1.0(...TRUNCATED)
| true
| null | null | null | null | null | 6.135303
| 1.193313
| null |
CO_3656435677254798780723098
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| "242374434054483785128167716272337790474999377075808147769611161043527753578727129959373128212542996(...TRUNCATED)
|
[
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[
0,
9.416502952575684,
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[
0,
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13.563336372375488
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] | [[2.652679920196533,2.6084799766540527,0.40066999197006226],[6.737339973449707,2.1037700176239014,10(...TRUNCATED)
|
[
true,
true,
true
] |
Ge2Li20P4S24
|
GeLi10P2S12
|
A12B10C2D
|
[
"Ge",
"Li",
"P",
"S"
] |
[
0.04,
0.4,
0.08,
0.48
] | [3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,32,32,15,15,15,15,16,16,16,16,16,16,16,16,16,16,16,16,16,16(...TRUNCATED)
| 50
| 4
| 0
|
[
0,
0,
0
] |
[
"LiGePS-iter.000003-data.003_set.000_59"
] | null |
data/MD/4240/MD_9985399391223336507104240.json
| null | null | null | "{\"input\": {\"encut\": {\"value\": 650, \"units\": \"eV\"}}, \"hash\": \"9985399391223336507104240(...TRUNCATED)
|
End of preview. Expand
in Data Studio
Cite this dataset
Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. LiGePS SSE PBE. ColabFit, 2023. https://doi.org/10.60732/5ebf5a54
Cite this dataset
Huang, J., Zhang, L., Wang, H., Zhao, J., Cheng, J., and E, W. LiGePS SSE PBE. ColabFit, 2023. https://doi.org/10.60732/5ebf5a54This 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_4lev0d7cs1yl_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
LiGePS SSE PBE
Description
Approximately 6,500 configurations of Li10GeP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two LiGePS datasets from this source. The other uses the PBEsol functional, rather than the PBE functional.
Dataset authors
Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zhao, Jun Cheng, Weinan E
Publication
https://doi.org/10.1063/5.0041849
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiGePS-SSE-PBE
License
LGPL-3.0-only
Number of unique molecular configurations
6549
Number of atoms
1478600
Elements included
Ge, Li, P, S
Properties included
energy, atomic forces, cauchy stress
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
- 19
Size of downloaded dataset files:
38.8 MB
Size of the auto-converted Parquet files:
38.8 MB
Number of rows:
6,550