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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PO_1003011902190051238982417 | 10030119021900512389824172014264077661582672341847304023838212242679359030749573411903666034927552803180963863592762740532811067679525743945506026348468322 | 2025-04-16T21:51:00 | DS_4lev0d7cs1yl_0 | 1 | VASP 5.4.4 | DFT-PBE | -1,646.697021 | [
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PO_1003250965567543017125090 | 10032509655675430171250904638281399640976045065724531831807867112413387231795689485525720818942057476140011341652159209056201585071374162274033230844522248 | 2025-04-16T21:23:51 | DS_4lev0d7cs1yl_0 | 1 | VASP 5.4.4 | DFT-PBE | -1,661.764893 | [
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PO_1000874969868348757496002 | "100087496986834875749600260639397474959255869482574917132028482948046257991280961510860925213880120(...TRUNCATED) | 2025-04-16T17:45:47 | DS_4lev0d7cs1yl_0 | 1 | VASP 5.4.4 | DFT-PBE | -1,648.846313 | [[0.9327149987220764,0.4797089993953705,-0.7126669883728027],[0.30504000186920166,0.0071809999644756(...TRUNCATED) | [[-47.130191802978516,8.985032081604004,7.040318012237549],[8.985032081604004,-28.008182525634766,-9(...TRUNCATED) | true | null | null | null | null | null | 4.986772 | 1.215325 | null | CO_7694840547400152384097171 | "769484054740015238409717188926171995652768981566283911712232179883695879644314175979963814760087625(...TRUNCATED) | "151732922908044092219877761117097914607699129700015673302401797811080733400995034776977138459264658(...TRUNCATED) | [
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PO_1000998654061524034278232 | "100099865406152403427823224897161849369106342990648701490561077527652872331086967205799509931230532(...TRUNCATED) | 2025-04-16T21:09:02 | DS_4lev0d7cs1yl_0 | 1 | VASP 5.4.4 | DFT-PBE | -1,651.135986 | [[0.14431999623775482,-0.20619499683380127,0.13344000279903412],[0.18664400279521942,-0.064837001264(...TRUNCATED) | [[-42.99521255493164,19.738134384155273,-12.942924499511719],[19.738134384155273,-40.369998931884766(...TRUNCATED) | true | null | null | null | null | null | 4.650115 | 1.163921 | null | CO_1322998453013833097292029 | "132299845301383309729202929130235153401065087956855298130592715682918196305505406224410806521649208(...TRUNCATED) | "126633012136060917871371775874834242212212771388682884204264732771030634460550446230054804998275545(...TRUNCATED) | [
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PO_1001037213316157197236900 | "100103721331615719723690061616295186608341773609694083565316587534558587512556927310753258140407067(...TRUNCATED) | 2025-04-16T19:56:48 | DS_4lev0d7cs1yl_0 | 1 | VASP 5.4.4 | DFT-PBE | -1,640.34668 | [[-0.09648100286722183,0.030482999980449677,-0.3837839961051941],[0.563086986541748,-1.1550689935684(...TRUNCATED) | [[-84.00326538085938,5.414632320404053,5.765055179595947],[5.414632320404053,-52.15898895263672,-5.9(...TRUNCATED) | true | null | null | null | null | null | 5.320704 | 1.184009 | null | CO_8963646455512977270929901 | "896364645551297727092990170736405993029708588356633469553957390437523923328028207255121621097346285(...TRUNCATED) | "160220128436207808212457590534146550955456961760756805111238942820402386681432468232929774005032617(...TRUNCATED) | [
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PO_1001242316308123279989980 | "100124231630812327998998071235339128018700023424774804459385824934765998980041607648364423950809019(...TRUNCATED) | 2025-04-16T18:27:49 | DS_4lev0d7cs1yl_0 | 1 | VASP 5.4.4 | DFT-PBE | -1,661.513428 | [[-0.27604401111602783,0.7378119826316833,-0.5177419781684875],[-0.96247798204422,-0.661625981330871(...TRUNCATED) | [[130.03562927246094,-12.767647743225098,-9.297171592712402],[-12.767647743225098,93.02694702148438,(...TRUNCATED) | true | null | null | null | null | null | 4.908676 | 1.279031 | null | CO_1038571832479661509493845 | "103857183247966150949384537975863426385788007984495858827045877106393998808087376429091360388888529(...TRUNCATED) | "395146079745248327611506269452760661161605925167952609305046598635669104045989146193764849522837997(...TRUNCATED) | [
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PO_1001378311692031899833884 | "100137831169203189983388477786818478278835679065104182347764202389228661142361884244541715169856919(...TRUNCATED) | 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 | null | CO_1443693275332214638686302 | "144369327533221463868630225068250594995105855733129191883480390759302361820407122094822754610712087(...TRUNCATED) | "897610065866852044204815100393949073108148743225097659610398968609621516460533844659829874505430721(...TRUNCATED) | [
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0,
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] | 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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[
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[
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] | [[2.428459882736206,2.8187499046325684,3.6250200271606445],[8.910280227661133,4.643099784851074,9.98(...TRUNCATED) | [
true,
true,
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] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
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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 | "365643567725479878072309870051015173909935532978911753229796327344362583327978298393020876983163871(...TRUNCATED) | "242374434054483785128167716272337790474999377075808147769611161043527753578727129959373128212542996(...TRUNCATED) | [
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] | [[2.652679920196533,2.6084799766540527,0.40066999197006226],[6.737339973449707,2.1037700176239014,10(...TRUNCATED) | [
true,
true,
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] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
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"Li",
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0.4,
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0,
0,
0
] | [
"LiGePS-iter.000003-data.003_set.000_59"
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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
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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:
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Size of downloaded dataset files:
38.8 MB
Size of the auto-converted Parquet files:
38.8 MB
Number of rows:
6,550