chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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] | 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. | [
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C6H8F6LiNO6S3 | C6F6H8LiNO6S3 | A8B6C6D6E3FG | [
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"sl_salt"
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] | 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. | [
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"Li",
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"Si"
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C7H4F14LiNO5S2 | C7F14H4LiNO5S2 | A14B7C5D4E2FG | [
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] | [
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false
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"tte_salt"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 2440087887655950632978229380984310954253316157324740765638155328525990173862427677279050044340660227039431384746706883576695470000633570128070195824102928 | CO_2440087887655950632978229 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | 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. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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] | [
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C7H16Li2OS8 | C7H16Li2OS8 | A16B8C7D2E | [
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C6H4F12LiNO5S2 | C6F12H4LiNO5S2 | A12B6C5D4E2FG | [
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C8H14F6LiNO6S2 | C8F6H14LiNO6S2 | A14B8C6D6E2FG | [
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C7H10F6LiN3O5S2 | C7F6H10LiN3O5S2 | A10B7C6D5E3F2G | [
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C3H7Li2NOS8 | C3H7Li2NOS8 | A8B7C3D2EF | [
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C5H7F6LiN2O5S2 | C5F6H7LiN2O5S2 | A7B6C5D5E2F2G | [
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"H",
"Li",
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C7H10F8LiNO5S2 | C7F8H10LiNO5S2 | A10B8C7D5E2FG | [
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C5H6F6LiNO6S2 | C5F6H6LiNO6S2 | A6B6C6D5E2FG | [
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C7H12F6LiNO6S3 | C7F6H12LiNO6S3 | A12B7C6D6E3FG | [
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C7H4F12Li2OS8 | C7F12H4Li2OS8 | A12B8C7D4E2F | [
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C6H10F6LiNO6S2 | C6F6H10LiNO6S2 | A10B6C6D6E2FG | [
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"H",
"Li",
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C3H7NO | C3H7NO | A7B3CD | [
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"H",
"Li",
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"O",
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"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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C6H9F9LiNO4S2Si | C6F9H9LiNO4S2Si | A9B9C6D4E2FGH | [
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C5H8F4Li2OS8 | C5F4H8Li2OS8 | A8B8C5D4E2F | [
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C5H12Li2O2S9 | C5H12Li2O2S9 | A12B9C5D2E2 | [
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C5H4F8Li2OS8 | C5F8H4Li2OS8 | A8B8C5D4E2F | [
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C5H6F6LiNO6S2 | C5F6H6LiNO6S2 | A6B6C6D5E2FG | [
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C3H9O4P | C3H9O4P | A9B4C3D | [
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C3H6Li2O2S8 | C3H6Li2O2S8 | A8B6C3D2E2 | [
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"H",
"Li",
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"Si"
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C3H6F3NO2S | C3F3H6NO2S | A6B3C3D2EF | [
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"H",
"Li",
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"P",
"Si"
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C6H15O4P | C6H15O4P | A15B6C4D | [
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"esp_P(=O)(OCC)(OCC)OCC"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 6693542633373341663576794820954808064424418616356870921196286885385181724999292339679274641255180528085217897111676505965667448225200769841909518820451577 | CO_6693542633373341663576794 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | 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. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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0
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C3H9O4P | C3H9O4P | A9B4C3D | [
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8,
6,
6,
6,
1,
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1,
1,
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1,
1,
1,
1
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0.17647058823529413,
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[
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false
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"tmp",
"esp_P(=O)(OC)(OC)OC"
] | [
"DS_xs942mj0c3dx_0",
"DS_rsao7xrpu9ig_0"
] | 2023-12-02T04:40:39 | 5732923187611102922232581962282235054775696391631487919529698663448196527488602091979694248978979776522639549829780188149472138194146702587591854640828643 | CO_5732923187611102922232581 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | 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. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
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] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C4H9F3Si | C4F3H9Si | A9B4C3D | [
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6,
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6,
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1,
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1,
1,
1
] | [
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"Si"
] | [
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[
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[
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[
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[
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[
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[
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],
[
3.352058,
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[
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] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 9431143618589622417834904394199831804509372836813067719339205251367734247647982760622954379304473246428736908410373879918248697432223097025270677202111732 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -746.93592 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-16T22:07:48 | 12677087473845834197003043814510619148573574542006075959633635507124751608150633873129855999128339558398814702913752913858848962924913240367818821302983504 | PO_1267708747384583419700304 | null | null | null | [
"tfmtms"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:00 | 394604174130384615559338037394946058536988116676570222434267046695026306462160314650847055684176428222837287064948882994012278290938938814067874091944941 | CO_3946041741303846155593380 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | 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. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
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0.0307311903920876,
0.017838219710349698,
0.10314376545390322,
0.11038502296008477,
0.0021193924408336277,
0.0007064641469445425
] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
C4H6F6LiNO7S3 | C4F6H6LiNO7S3 | A7B6C6D4E3FG | [
16,
16,
9,
9,
9,
9,
9,
9,
8,
8,
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6,
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3,
16,
8,
8,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | [
"C",
"F",
"H",
"Li",
"N",
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] | [
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0.21428571428571427,
0.03571428571428571,
0.03571428571428571,
0.25,
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[
0,
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[
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[
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[
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[
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[
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[
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[
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[
-2.022629,
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] | [
false,
false,
false
] | [
0,
0,
0
] | 0 | 10669522062317331937154804350720652668553792362712528102486573476469654099994477425217491080933485774154275802852180642148012443743164840071560610816058001 | 1 | Gaussian 16 | DFT-B3LYP | null | [] | null | [] | null | null | null | -2,538.487214 | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} | MD_9858864948818539608027674 | 2025-04-16T22:29:07 | 9509645349483602350832317306890287342751543317223804329350477182473708508497444845680536900133512382854084305876751983509535567882374765678127700495046468 | PO_9509645349483602350832317 | null | null | null | [
"dms_salt"
] | [
"DS_xs942mj0c3dx_0"
] | 2023-12-02T00:17:01 | 12931618792350523675051553078700515880982017644382482616365500219189681903918818941609594610707689578123199759130283958017979913045970560256462835912080038 | CO_1293161879235052367505155 | ComBat | [
"Rasha Atwi",
"Matthew Bliss",
"Maxim Makeev",
"Nav Nidhi Rajput"
] | 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. | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S",
"P",
"Si"
] | 9 | 230 | 230 | 5,662 | 0 | 230 | 0 | 230 | 0 | 230 | -1,902.67412 | 1,935,556.406123 | 0 | 2023-12-01T19:17:18 | [
[
0,
0,
0
]
] | [
0
] | 2023 | [
0.2184740374425998,
0.14288237371953375,
0.373719533733663,
0.0307311903920876,
0.017838219710349698,
0.10314376545390322,
0.11038502296008477,
0.0021193924408336277,
0.0007064641469445425
] | MIT | {'source-publication': 'https://doi.org/10.1038/s41598-022-20009-w', 'source-data': 'https://github.com/rashatwi/combat/', 'other': None} | 10.60732/682b12b1 | 12339914643917623271911375054862576839111936803668456086194920016952194856904618572086856854150069495930403838292667069917282804968715394007786956757444742 | DS_xs942mj0c3dx_0 | ComBat__Atwi-Bliss-Makeev-Rajput__DS_xs942mj0c3dx_0 |
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