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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PO_1260714001139972943576105 | 12607140011399729435761054835513545352600272280964842915291302124314107176096854348736920631377125384159652211192699210671254631981625911029732799225980958 | 2025-04-16T20:11:35 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -287.852237 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1211601274357217954640162 | 12116012743572179546401624774824438144939875082656806087532401530873808963347896958348374567559878281420043586234071239239859960200658210555532232342386133 | 13007350076457886827435933794488091340034641694693709225462165179422382127025835822535133099827330892900801184779931862799612786147205895597807941655228430 | [
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[
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[
4.871... | [
false,
false,
false
] | C4H9NO | C4H9NO | A9B4CD | [
"C",
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] | [
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0.6,
0.06666666666666667,
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] | 15 | 4 | 0 | [
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0,
0
] | [
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[
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[
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[
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[
-... | [
false,
false,
false
] | C4H8O | C4H8O | A8B4C | [
"C",
"H",
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] | [
0.3076923076923077,
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6,
1,
1,
1,
1,
1,
1,
1,
1
] | 13 | 3 | 0 | [
0,
0,
0
] | [
"thf",
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PO_7146768793932442399469690 | 7146768793932442399469690473148848128635140526839640038697949796784034607409274206707804601861863474486807610252801154534093658065927561562141298222471055 | 2025-04-16T18:07:55 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -308.871339 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1666859139838502674793367 | 1666859139838502674793367888277948160834321901760851273395877264140008514030160935036892218605735569195590904512046466443608934218429860509510137641615650 | 1278710106944298958418275154727477176374431807711191391872676015142075463804372923703153508525898913984563180894611144042616283507230519270915295187312594 | [
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[
0.779226,
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[
0.9975... | [
false,
false,
false
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"C",
"H",
"O"
] | [
0.25,
0.625,
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8,
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1,
1,
1,
1,
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1,
1,
1,
1
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PO_1263736125291683815171031 | 12637361252916838151710314566197754106089073028082817461238156012666890274990282875566289147800780667624517771079892048051270542466220601022303189480451841 | 2025-04-16T21:43:16 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -570.728671 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3598016236576579607632718 | 359801623657657960763271899777753976200512633319505432607461694144384782374557777419596817047519627648806589622253406632099555922765714231193918066846566 | 12248475434238978497367657154201224134588966520167384995604769285309200052930493596966913189918535539555812000972959356492539683807709704191335400457136536 | [
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[
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1.995637,
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[
1.1329... | [
false,
false,
false
] | C5H9F3O | C5F3H9O | A9B5C3D | [
"C",
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"H",
"O"
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1,
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1,
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PO_1264726463260291998255765 | 12647264632602919982557659059653478706756766247604293928506722036011427565714605237911571902378367106366932169377306488721531682089875993085985470327046736 | 2025-04-16T17:11:08 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -2,103.246404 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1009079417593968916693560 | 10090794175939689166935604710305384150920725048366945756824311873703907394230283771112584207508227347285688036083899737640886022548425718048898535772067512 | 12118237567106718462485511366154226509151631605517697841883823224229571101332591224277044674254498461651659750073578141083859816140906724940333262168690882 | [
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[
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2.50393,
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[
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false,
false,
false
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"F",
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6,
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6,
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1,
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0,
0
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PO_1266792991507450999139342 | 12667929915074509991393422899361044472386933063149184493149436420335650323973174937095322640051027311691631198393688841494763185700793161816111196540651443 | 2025-04-16T17:07:03 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -390.950483 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1038823261930272268097113 | 1038823261930272268097113106884799469725192210111304235611765508791519137894037595613464789926812102720919986146186913107261015843559534023326020597559409 | 8268129073103821512214261018999525695989524724067884029065167011215038346724789815663786942170449743987384285588582235138230479188582553465797425961344381 | [
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[
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[
2.1... | [
false,
false,
false
] | C8H18O | C8H18O | A18B8C | [
"C",
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1,
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1,
1,
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1,
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] | 27 | 3 | 0 | [
0,
0,
0
] | [
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PO_7226509478040341914647919 | 7226509478040341914647919948300441836108435280826731971304290661973892702291616688723028994202357964001965362659119127266497552374781265600559105014287263 | 2025-04-16T17:17:08 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,552.462849 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6445968315085403141863668 | 6445968315085403141863668111477708231647793938186722807154040847600725608755164424054914809244035359867367101207312564882099262007040686349529896933660149 | 891212730182674841255309304679141285920677676695355390931461884010885675286082233186257832013118878695522476489564654126147231192403834418806990938233063 | [
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[
1.82781,
5.027792,
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[
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false,
false,
false
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"C",
"H",
"Li",
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0,
0
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PO_1267708747384583419700304 | 12677087473845834197003043814510619148573574542006075959633635507124751608150633873129855999128339558398814702913752913858848962924913240367818821302983504 | 2025-04-16T18:07:48 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -746.93592 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3946041741303846155593380 | 394604174130384615559338037394946058536988116676570222434267046695026306462160314650847055684176428222837287064948882994012278290938938814067874091944941 | 9431143618589622417834904394199831804509372836813067719339205251367734247647982760622954379304473246428736908410373879918248697432223097025270677202111732 | [
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[
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[
0.49392... | [
false,
false,
false
] | C4H9F3Si | C4F3H9Si | A9B4C3D | [
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"H",
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[
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[
2.849459,
... | [
false,
false,
false
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0.6666666666666666,
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false,
false
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"esp_FC(F)(COCCOC)C(F)F"
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[
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[
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false,
false
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"F",
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0,
0
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[
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[
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false,
false
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0,
0,
0
] | [
"g3",
"esp_O(CCOCCOC)CCOC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
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[
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[
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false,
false,
false
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1,
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] | 17 | 4 | 0 | [
0,
0,
0
] | [
"ipms",
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false
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[
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0.36363636363636365,
0.2727272727272727,
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PO_7852814798824944115355566 | 7852814798824944115355566611750756597982350406728679127749168021285848528838377970465228182145597424752497085083985524598747120205894737520327473129201956 | 2025-04-16T16:29:11 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,200.791352 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1155999996533199791711500 | 11559999965331997917115006038516180675235386599420318325828557217593214335024323626730056192336969524452790984437123420497871816776688209490310755560183010 | 12657825161822091184656848826296615952042356541347748408653559691942108974278551358462386389508089928875479377550944084152446280723064122459837747163810321 | [
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[
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[
3.474302,
... | [
false,
false,
false
] | Li2S8 | LiS4 | A4B | [
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0.2,
0.8
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16,
16,
16,
16,
16,
16,
16,
16,
3,
3
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0
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PO_7855384779370467239056845 | 7855384779370467239056845973749126092948465282040069852673609218877138389198169986488379742674974195673613644491339084980328674669663928169992581272605151 | 2025-04-16T19:49:42 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -876.217156 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1244392408361140553576445 | 12443924083611405535764459085270504869332414624925015362640613396155081339144912211970647096124163366059228804788397547249754085828391691367349060780881588 | 12094186197350755534362792630730999769251584338154262052067075598175805450827455301315763816395111195874531066651008019483894481129234348517074723237607135 | [
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[
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[
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[
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[
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1.002617
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[
3.117893,
-0.897443,
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[
3.470... | [
false,
false,
false
] | C2H6S2 | CH3S | A3BC | [
"C",
"H",
"S"
] | [
0.2,
0.6,
0.2
] | [
16,
16,
6,
6,
1,
1,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"dmds",
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PO_7865159162038185512663186 | 7865159162038185512663186021204617888455061820508457660955049782570576407662896636153783469873036514050709438210051899717760561392090436385725562880958691 | 2025-04-16T18:29:46 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,449.381078 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1249129488969318396472307 | 12491294889693183964723077921963553889854078871090277018852451839403553166451253092101843350077680327533875305664558319514492500392277087487744961139982555 | 3983529502692863782522954500935928353976111038692935849758539284437743300943328624759382746809959253398552027720040543939245794746239130352922765861808142 | [
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[
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[
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[
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[
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[
0.974947,
8.359388,
5.700756
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[
3.883635,
... | [
false,
false,
false
] | C3H7Li2NOS8 | C3H7Li2NOS8 | A8B7C3D2EF | [
"C",
"H",
"Li",
"N",
"O",
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] | [
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0.3181818181818182,
0.09090909090909091,
0.045454545454545456,
0.045454545454545456,
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16,
3,
3,
8,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 22 | 6 | 0 | [
0,
0,
0
] | [
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[
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[
-0.771103,
1.64638,
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[
2.5... | [
false,
false,
false
] | C6H14O3 | C6H14O3 | A14B6C3 | [
"C",
"H",
"O"
] | [
0.2608695652173913,
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1,
1,
1,
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1,
1,
1,
1,
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0,
0
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[
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[
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[
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[
2.690532,
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[
0.639307,
2.179375,
1.794812
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[
4.655846,... | [
false,
false,
false
] | C6H10F4O2 | C3F2H5O | A5B3C2D | [
"C",
"F",
"H",
"O"
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0.18181818181818182,
0.45454545454545453,
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8,
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6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"tfpg",
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PO_1340361959571773335735435 | 13403619595717733357354353435824220276465022055508538009953669093910438699310599600894397449462511760289670695241832646904480854031670085409082329065806839 | 2025-04-16T20:33:59 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -746.362885 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1312861698750056222832733 | 13128616987500562228327333162886990689473397121392783925998550233393590958586643942703776351084890071817394098003498195140821948071112908528597956591241187 | 10388542895994304068586514568030156229441975629841714549281232532710178364159164936899307051294306257297836358398144559997141520527988507091159870042038681 | [
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[
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[
2.783829,
0.121191,
0.03527
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[
-1.050406,
-0.931557,
1.545592
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[
0.96447... | [
false,
false,
false
] | C5H12O2S | C5H12O2S | A12B5C2D | [
"C",
"H",
"O",
"S"
] | [
0.25,
0.6,
0.1,
0.05
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8,
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6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"eips",
"esp_S(=O)(=O)(C(C)C)CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_1354915418718179550084125 | 13549154187181795500841257587473142791955865009911872672457866051122589633787632454986252903131223890746640550321350152836922918555794638488433939274944 | 2025-04-16T18:14:35 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -272.99887 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7597746029746844296322833 | 7597746029746844296322833821715779969039758746818963403690834844982976548781552705711879814157801585562038922842975359369821556751391599133631491106759980 | 9370585366197899275935740983858246105320736531725963095667060992116332455637215803805534485704353554119701437016121149882720860959041257879662388857277745 | [
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[
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[
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[
2.581101,
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0.273364
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[
1.38879,
-2.232843,
0.593676
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[
0.685455... | [
false,
false,
false
] | C5H12O | C5H12O | A12B5C | [
"C",
"H",
"O"
] | [
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0.6666666666666666,
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6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 3 | 0 | [
0,
0,
0
] | [
"epe",
"esp_O(CCC)CC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_7977140043397614638159325 | 7977140043397614638159325300396687865869196506881183395957662443937569246238718957399217458400635469782388421018377258343482044462508572967783010732756465 | 2025-04-17T18:06:06 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -2,664.008906 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9162970509368167581347401 | 9162970509368167581347401248676514752087052541119250636416157161591905539528736407744683158136810227761552762802735103680648126419456127493733298098610281 | 6108638355998400697921663579040241702007370483519484869837575531188277892639819527713248258690290790712280289004865542860981949377329351171594862475277446 | [
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0.585312
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[
-2.778934,
2.727517,
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[
-0.74... | [
false,
false,
false
] | C6H4F12LiNO5S2 | C6F12H4LiNO5S2 | A12B6C5D4E2FG | [
"C",
"F",
"H",
"Li",
"N",
"O",
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0.12903225806451613,
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9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1
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0,
0,
0
] | [
"btfe_salt"
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PO_1360487138239048910849317 | 1360487138239048910849317842530279774340405981935540994960697249572776353648287603663486411822782279790388930112420254352871960804614250930883600481211761 | 2025-04-16T22:04:30 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,971.257624 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7394689107080359974516759 | 7394689107080359974516759855768233192636825679385219442518484902272552487846254719921583340207682012535079137962855307878507715512140590576160244423087642 | 10211628051710523247627982039262358709866397068259666106458588521912490701496485436607525828956229052828395959530126165280221463583351178413189614535373283 | [
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[
0.586885,
5.725494,
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[
2.968559,
... | [
false,
false,
false
] | C10H22Li2O5S8 | C10H22Li2O5S8 | A22B10C8D5E2 | [
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false
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false,
false
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[
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false
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false
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false
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false
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[
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0.03571428571428571,
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[
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false,
false
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[
3.420688,
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[
3.086... | [
false,
false,
false
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[
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[
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false,
false
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[
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[
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false,
false
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false,
false
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[
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[
1.16411... | [
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false,
false
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[
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false,
false
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false,
false
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0,
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PO_9242008885563617973422726 | 9242008885563617973422726356576349551482467708880810560609346205509981347002075427157700631554886574028067223576281406461205624313905525656186308915880470 | 2025-04-16T21:09:01 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,016.34626 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8052989396247580768257561 | 8052989396247580768257561269414983276016223044528932344121024460541491243941194699786900043954247589061322750320132882432370473343607895934128543961166007 | 6442031198355414683568318161681303392781432464747867661408381832386114618225618851632142805496827165324843363177798228951475216325154061970941113012257314 | [
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[
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[
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false,
false
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PO_2698337382961530668253603 | 2698337382961530668253603573372482666140731612129174555674239086937217600578070501891782646961791633980390218020998401617810939094019090007163251652526213 | 2025-04-16T15:43:58 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -4,129.228267 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1143496320709612885075546 | 11434963207096128850755466493273872768075367493902676599899928272560130865726381458002455795663919585936094423310981422927601409095439857266988691918600024 | 2883226062701150434578190642383513817555429460622154460251249807067248014807801706908552098989255540934934865360431941987305650949770499577204764170157855 | [
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[
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[
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... | [
false,
false,
false
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PO_9299028722127298757358637 | 9299028722127298757358637761431801755560948189592905113263974496231745349541400840534749691092890549695932898351641119017003051428353838689800544882801723 | 2025-04-16T17:42:15 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,947.751042 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4920825704732395036745420 | 4920825704732395036745420806101878920754404528675368669926721419945946010131355281570685232194487757422956262451504651317319139008271931680972382723320363 | 8189218348885630639701920889290520192573701796791463988272949532088032122403794599038959463484942038597420273649984016241202573125536424460967281911568505 | [
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[
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7.153736,
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[
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false,
false,
false
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"C",
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"H",
"Li",
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"Si"
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PO_2794603120760537724535814 | 2794603120760537724535814989119012932436372746018525422896149096606501724001829000004793940125536017316327953713441678299558469767520566477530297100932764 | 2025-04-16T21:17:32 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -705.835232 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5654073734453646669904077 | 5654073734453646669904077699260341298608961542659732613938775342773918451304906228726197692434164865945291723634489112885842978746931058591837237503341414 | 8779420326736241376437273534226453899191511179311264411304195844881957554613914285677228975808422708071771500176876000007153072613011920126786702481147248 | [
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[
-1.981842,
0.779616,
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[
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false,
false,
false
] | C4H8O2S | C4H8O2S | A8B4C2D | [
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"O",
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1
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0,
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] | [
"sl",
"esp_S1(=O)(=O)CCCC1"
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PO_2849741849577703472915508 | 2849741849577703472915508676530944003059665858667081955601700951718330502687289278854044536749054574707707377167596932522702083983275592276917623791332658 | 2025-04-16T21:22:14 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -2,297.573188 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3885879139185998196993910 | 3885879139185998196993910123712841520981581191013625431375976975741299854045832438113687649353465744288712341271399482675386521530780659962677617607345574 | 4361736971122685527975695332365994421552794978952316182940818874157682646564833422630288021847873591136733663790258947788097613725651689028246765048539879 | [
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[
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1.601329
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[
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false,
false,
false
] | C8H14F6LiNO7S2 | C8F6H14LiNO7S2 | A14B8C7D6E2FG | [
"C",
"F",
"H",
"Li",
"N",
"O",
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0.358974358974359,
0.02564102564102564,
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1,
1,
1,
1,
1,
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1
] | 39 | 7 | 0 | [
0,
0,
0
] | [
"degdme_salt"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_2857464058291146967977320 | 2857464058291146967977320461743963688508185997020693775130137193266361633122500702657418367266361021043307403295003124304061112613356590040334088436240313 | 2025-04-16T19:56:50 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,672.316892 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8951660849196571639466252 | 8951660849196571639466252841822198705193582197075602523628968501813332706768553183389266727894645790431578315670475875300038239214723892596673354824423497 | 6430260600131702421026991122718064931216584587116953647384787017724690717576778206833359020032002207558454070802979863393273043734555176897031146770698284 | [
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8.581585
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[
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5.354318,
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[
1.727106,... | [
false,
false,
false
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"C",
"F",
"H",
"Li",
"O",
"S"
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0.07142857142857142,
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6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 6 | 0 | [
0,
0,
0
] | [
"dfep_ps"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_2864671647343818703873379 | 2864671647343818703873379521972913380397815644727016713156573551593523493148059736520038183372222122495692832289878725936746435578462133396036055476469244 | 2025-04-16T18:22:48 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -248.543193 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5855529219756936108895649 | 5855529219756936108895649217117418674690412125607856486626489861970573352768132237115857490884856986525088789665513767819314452104705708693191853419259449 | 5367469625522703346734623914004229018577478787228699565005018561794756324558637482275477513970801238512027002578038405085400303855466875767073494636447993 | [
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[
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[
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[
4.184478,
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[
2.... | [
false,
false,
false
] | C3H7NO | C3H7NO | A7B3CD | [
"C",
"H",
"N",
"O"
] | [
0.25,
0.5833333333333334,
0.08333333333333333,
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1,
1,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"nma",
"esp_O=C(NC)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_9434678889955719388457920 | 9434678889955719388457920132105793711080881118180092889390009634485213011005478530975152725459736666095251981985902334435426386883864491861120509628648543 | 2025-04-16T19:01:13 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -553.20513 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4175170791498501798908201 | 4175170791498501798908201765017129782219784034961459449741811555467458536227285712541472272764002162185238385187565647187851178899360804281321601899914000 | 7424569374651175544331887686766081190691616939896184440842957411881261711558543551027329090628805894329658546494218703632447328093046459394540809170150597 | [
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[
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[
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[
0.840093,
1.541052,
1.655651
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[
-0.6457... | [
false,
false,
false
] | C2H6OS | C2H6OS | A6B2CD | [
"C",
"H",
"O",
"S"
] | [
0.2,
0.6,
0.1,
0.1
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16,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | 10 | 4 | 0 | [
0,
0,
0
] | [
"dmso",
"esp_S(=O)(C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_9489490889804921007195552 | 9489490889804921007195552062138829747300577320920574639374773464611938304203450314612886795434899516292819653057485808667179259232438488182211179377998802 | 2025-04-17T17:35:57 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,449.369189 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7373382571955335031591979 | 7373382571955335031591979192497917219333203082959722916372845611237472043054052646588290061391283381548115329644862678072509866654131872958138653384255219 | 3638224114324243882012136238388345577726111274996688167698613166298833664415303866587313024058725000645251760821335159468429962725043041418320672897511173 | [
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