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 |
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false,
false
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false,
false
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false
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0.5833333333333334,
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6,
1,
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1
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0
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PO_1022582792050011119357567 | 10225827920500111193575671701121430842177436004267298876789674511963242651495213646991659450932654556094472945104189659651474177201301987441415034243503740 | 2025-04-16T15:44:34 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,904.469963 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7597009476813791851414341 | 7597009476813791851414341856103880161324009697794914599022733553904406446171779306356573621557107484567648608140206662729847305694684028630051286085570874 | 2480169803264518687453010725094980866901845209583107375099729451911597851700655867536544234191025725374646277876938951554863284724454586781400065549349402 | [
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[
3.282513... | [
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false,
false
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PO_4743631126025331457511464 | 4743631126025331457511464421265543340665037540465986713929157306676203622506734760705699826042004834432461950974636188831574254535204450247301264214312010 | 2025-04-16T18:43:29 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -4,077.039202 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9137292642277915760494965 | 9137292642277915760494965697184953912530828786691991009621222815892360734042606623304265399862672138144283801207675202339967442960128450940695369524146121 | 12952457142166555791685524473993243180896553217062309387106934794455234019036941956501049649702435614427266878183325763976971916761419997461000756132605092 | [
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[
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false
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[
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[
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false,
false,
false
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PO_4790090031141577414580513 | 4790090031141577414580513041949528873325468514459815813174324272025734367371602334059069834352209795704739017581436538295919740419887398530726266491540668 | 2025-04-16T21:44:51 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -630.671571 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5737939182144608169503383 | 5737939182144608169503383795816470126008668962978106667164215784736168115740112395043530447683279897610348608603681591731635195967133526383264672781056616 | 3267787365722922867060956372773637361379433250586248912745256958211175962844851008803452116059072066677599483848120686693720951873771193025021990052815312 | [
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false
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[
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false,
false
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0,
0
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PO_1069130545147923204777713 | 10691305451479232047777137326605672621162074968206925263580844334314091074350017329111411940922186324899743685308789050778476947246224205785346367774621617 | 2025-04-16T18:52:13 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -268.401908 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1026740796888954893673496 | 10267407968889548936734961322927140558091731284186141563801124778527038114890328362625158329751816351961750088268076911167847075536473860249731648784884151 | 12118618990160476192515815106637125130270313164121060793244404809190567934150477913778562476623910438721800578141413722704609925845070404365009345166179586 | [
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false
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1
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0,
0,
0
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PO_1069326167991859375564037 | 10693261679918593755640378603085171890951349264658103248881797412208125002207498550966939787085324651357755540987506297684302560312486583790739110239076313 | 2025-04-16T15:42:34 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -351.609103 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1628858867220647928269346 | 162885886722064792826934644562042631348689677695506401434214026442870886754969911714695736480912264054332751324144871372432626263394685678240249294163828 | 6285769533769282233262251001008186643525560400972464119827187578978580610228457649503224199392812831060300756301212993502964448400974927666249240551370108 | [
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[
0.535849,
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[
3.1698... | [
false,
false,
false
] | C7H16O | C7H16O | A16B7C | [
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"H",
"O"
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1,
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1,
1,
1,
1,
1,
1,
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0,
0,
0
] | [
"hme",
"esp_O(CCCCCC)C"
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PO_5013443391258490335572664 | 5013443391258490335572664988663620153808432393433466992576121365223161169773595108369030843796205902774730900850050239478258339809963093043072765093444034 | 2025-04-16T22:04:30 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,372.907571 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1268251331959698930010562 | 12682513319596989300105621851537347104000807787048048109038539183820048893012702706093209058434894262159312780289141879712748525448941167893175869927281184 | 2879111803865398808672752143002992911789242649835955573930682888157242913656504729888777323640474147045798953981779311916976104756018491393344433373050067 | [
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[
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[
2.639654,
... | [
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false,
false
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PO_1073423034172209924328716 | 10734230341722099243287162820096823087350437334373451117257084477353179844298073692172612926337962569462233403345441262568935494849398326556791844598616615 | 2025-04-16T15:23:14 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -132.762758 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2452278176564949462373596 | 2452278176564949462373596330636989246003443087350737987315139400943299062195000387975945663404121409926592478313513663953717878017607530860638901443969502 | 11352800419359151982477900528112610245096991248347587006777715099163898587548122597587160183295959282885854248153755010944585851710176068079041447167917640 | [
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false,
false
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[
2.263083,
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[
2... | [
false,
false,
false
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[
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false,
false
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6,
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[
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[
1.1329... | [
false,
false,
false
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"H",
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[
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0.003446
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[
2.5... | [
false,
false,
false
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0.5,
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1,
1,
1
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0,
0,
0
] | [
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[
1.430728,
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0.227929
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[
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false,
false,
false
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"H"
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1,
1,
1,
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1,
1,
1,
1,
1
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0,
0
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[
0.279895,
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[
3.273345,... | [
false,
false,
false
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1,
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1,
1,
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] | 33 | 5 | 0 | [
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0,
0
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PO_1150467046586497131974439 | 11504670465864971319744399569312224328421945863170699851591624349141388420991647442716018532716711673300042170022335552472188141845646546101598208884288363 | 2025-04-16T20:52:54 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -829.155471 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2579098133600051697491813 | 2579098133600051697491813890364074708431834287246105241058614165422287229640024529479861826897479262970353535531469759983605855497729800711243909281693765 | 8572048956464178722895126399272782570320561218220365389082450496655921352580688444421016203850634119101385591244548546256205208754938272101144031549619062 | [
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[
2.650685,
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[
1.96794... | [
false,
false,
false
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0.4,
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8,
6,
6,
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6,
1,
1,
1,
1
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0,
0,
0
] | [
"hfme",
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"F",
"H",
"O"
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0.26666666666666666,
0.4666666666666667,
0.2,
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9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1
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0,
0,
0
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"tfetfe"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1171770757736905651014627 | 1171770757736905651014627080182329852572436048647512039831653243994731686947022165834042793740301571349182774559037135620108486144533772597617280790960332 | 2025-04-16T21:27:46 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -2,306.335855 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1331893474353445868357234 | 13318934743534458683572340754115302230514146335944154856865203025301041027778747174754147840307088734167707271970386009360473155667995853020505180611005487 | 1826301421810818860134816510644431815616204630558758741056089928251095218908636503197113342953948513802384466284619893372330727540342411329956937632726041 | [
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[
0.721749,
3.761375,
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[
1.... | [
false,
false,
false
] | C7H10F8LiNO5S2 | C7F8H10LiNO5S2 | A10B8C7D5E2FG | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S"
] | [
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0.29411764705882354,
0.029411764705882353,
0.029411764705882353,
0.14705882352941177,
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1,
1,
1,
1,
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1
] | 34 | 7 | 0 | [
0,
0,
0
] | [
"dfep_salt"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1174883884883145758588073 | 11748838848831457585880732333996134292211687093265217929060399938621482245483155599996920859266691507844117482223331452114092528199020888636957545588665774 | 2025-04-16T16:30:42 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,513.158425 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3897882255681868039125217 | 3897882255681868039125217210989695306341326069832161117912458617167200968989581240078635518779500409215203762465682078965352928520390391940920659969508525 | 12733978061624009882874717955279603498706461530830307090450651708575077083062683682344510009928382218215257094700109381511020558363436653660116486961900470 | [
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[
-0.03475,
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[
4.05821,
... | [
false,
false,
false
] | C6H14Li2OS8 | C6H14Li2OS8 | A14B8C6D2E | [
"C",
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 31 | 5 | 0 | [
0,
0,
0
] | [
"dipe_ps"
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End of preview. Expand in Data Studio
Cite this dataset
Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. ComBat. ColabFit, 2023. https://doi.org/10.60732/682b12b1
Cite this dataset
Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. ComBat. ColabFit, 2023. https://doi.org/10.60732/682b12b1This 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_xs942mj0c3dx_0
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Dataset Name
ComBat
Description
DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory.
Dataset authors
Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi Rajput
Publication
https://doi.org/10.1038/s41598-022-20009-w
Original data link
https://github.com/rashatwi/combat/
License
MIT
Number of unique molecular configurations
174
Number of atoms
4719
Elements included
C, F, H, Li, N, O, P, S, Si
Properties included
energy
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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