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_3126249273812576233260936 | 3126249273812576233260936646842253131822251739834195679234325751843387203461423809437114035296691254905506872015907767333034328871954305585807916007115493 | 2025-04-16T17:52:43 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -4,382.328159 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1123385432297151710803066 | 11233854322971517108030663873557939878562583566042980947200320627822955807883522059649806029105700818498889111806169705898684938998096811832828269390888354 | 5441810425638701531355845303028876102020225768898460925704050855966348611121367947182802304386837054351293321166658001163122713114546749082745840309110628 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.882637,
5.882161,
5.227332
],
[
2.213334,
7.605397,
4.063964
],
[
3.846516,
8.611437,
4.89124
],
[
0.003842,
9.899633,
6.512934
],
[
-0.861068,
8.981603,
8.183537
],
[
-0.256209,
6.961584,
8.245029
],
[
1.912771,... | [
false,
false,
false
] | C6H6F8Li2O2S8 | C3F4H3LiOS4 | A4B4C3D3EF | [
"C",
"F",
"H",
"Li",
"O",
"S"
] | [
0.1875,
0.25,
0.1875,
0.0625,
0.0625,
0.25
] | [
16,
16,
16,
16,
16,
16,
16,
16,
3,
3,
9,
9,
9,
9,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 32 | 6 | 0 | [
0,
0,
0
] | [
"tfee_ps"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_9742719399904278954002766 | 9742719399904278954002766365410473266313778624229568473345910373806964031900049563442286386568474578388613031637297248838621277451100969646055487927642246 | 2025-04-17T18:48:22 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,870.805385 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2592932867537282739980022 | 2592932867537282739980022033192129970879017104663694652687318391314906118140615822028610836281700020567546780910912082058921034674392242773940291288725505 | 9820104698998726058560580449638093683436249125173212146549063743111060988282885129481175075999821474980764026238110382617917206244421425133634345250484836 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.510373,
7.187863,
7.772011
],
[
-0.097635,
5.509889,
8.980005
],
[
1.629524,
5.94432,
10.067328
],
[
2.414746,
4.02489,
6.154896
],
[
2.825286,
5.192746,
4.467534
],
[
1.636733,
6.939916,
4.58704
],
[
3.793276,
... | [
false,
false,
false
] | C5H8F4Li2OS8 | C5F4H8Li2OS8 | A8B8C5D4E2F | [
"C",
"F",
"H",
"Li",
"O",
"S"
] | [
0.17857142857142858,
0.14285714285714285,
0.2857142857142857,
0.07142857142857142,
0.03571428571428571,
0.2857142857142857
] | [
16,
16,
16,
16,
16,
16,
16,
16,
3,
3,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 6 | 0 | [
0,
0,
0
] | [
"ettfpe_ps"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_9733563116125760197884089 | 9733563116125760197884089324231344597513969435680049470936189419672239995780763541690398053602061407741263897107891550152467203393897714238129618615792667 | 2025-04-17T17:56:16 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -2,143.72892 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3859740600687757249911261 | 3859740600687757249911261497719425629302647406012977335143910298039944214680084727733371364639838623335767513607115865240235749966490407822557751179525387 | 5693428115268739202035660894576980689680896823738883236425189854175536945858298302629926395403818926318225920930656001779632087740809754241664168726735602 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.207525,
0.201202,
-2.341034
],
[
-0.198263,
1.647349,
-2.914114
],
[
3.327728,
-1.797128,
-3.686653
],
[
1.345029,
-1.241576,
-4.404363
],
[
3.069949,
0.015816,
-4.872689
],
[
0.256748,
3.212439,
-5.015392
],
[
0... | [
false,
false,
false
] | C6H10F6LiNO6S2 | C6F6H10LiNO6S2 | A10B6C6D6E2FG | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S"
] | [
0.1875,
0.1875,
0.3125,
0.03125,
0.03125,
0.1875,
0.0625
] | [
16,
16,
9,
9,
9,
9,
9,
9,
8,
8,
8,
8,
7,
6,
6,
3,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 32 | 7 | 0 | [
0,
0,
0
] | [
"dme_salt"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3773786879945923819577679 | 3773786879945923819577679070867048778888570497105054288630602504361331877472466288159698661707454600981327691261275965845893447148521215732843057152769324 | 2025-04-16T20:38:42 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -2,620.552686 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5438071382972728976815066 | 5438071382972728976815066470630790007432606072491969961325501313641229613193271022267880245083257391845560933798790537729182709198117523058340001235857461 | 7503976837944003614986447329790352614365560945236291339798178433758216044020970065108510876045890419754364700409699168925169840629969053836429619159337449 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.868157,
0.341165,
0.218129
],
[
-1.521358,
0.313174,
-1.341056
],
[
3.120701,
1.670486,
-0.23408
],
[
1.687388,
1.761239,
-1.876396
],
[
1.362171,
2.950444,
-0.073867
],
[
-2.811916,
2.614463,
-1.02584
],
[
-0.98... | [
false,
false,
false
] | C8H14F6LiNO6S3 | C8F6H14LiNO6S3 | A14B8C6D6E3FG | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S"
] | [
0.20512820512820512,
0.15384615384615385,
0.358974358974359,
0.02564102564102564,
0.02564102564102564,
0.15384615384615385,
0.07692307692307693
] | [
16,
16,
9,
9,
9,
9,
9,
9,
8,
8,
8,
8,
7,
6,
6,
3,
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 39 | 7 | 0 | [
0,
0,
0
] | [
"dps_salt"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_9767300401643136048620822 | 9767300401643136048620822111251933909887422198710337448058056498799321330195181518177767182825822305168173640146993708813959560207706609442809005829691508 | 2025-04-16T20:04:36 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,178.079943 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4962448133171970063672377 | 4962448133171970063672377081708006806874109787027004878983734164220230860649011761447918449549624460688819854788357015318394285791150071211571005189547667 | 10715674268864059132435742477892928074404817754184405368792516967650657178070423602857819224857470458417187911225017597716659498698494431002989247944155691 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.56057,
0.331589,
0.309697
],
[
3.169023,
-0.915381,
-1.423534
],
[
2.016211,
0.705306,
-2.315231
],
[
3.70975,
1.163354,
-1.023595
],
[
2.474837,
-0.037575,
1.38867
],
[
0.859871,
1.612312,
0.252535
],
[
0.487774... | [
false,
false,
false
] | C7H14F3NO2S | C7F3H14NO2S | A14B7C3D2EF | [
"C",
"F",
"H",
"N",
"O",
"S"
] | [
0.25,
0.10714285714285714,
0.5,
0.03571428571428571,
0.07142857142857142,
0.03571428571428571
] | [
16,
9,
9,
9,
8,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 6 | 0 | [
0,
0,
0
] | [
"dpt",
"esp_S(=O)(=O)(N(CCC)CCC)C(F)(F)F"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_9775312097564419412217208 | 9775312097564419412217208422105047115894328913894359005234295092607025331983998845759612185957099070772338020971719117850808719609764027337474916028056111 | 2025-04-16T15:18:29 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -235.899339 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2937090774389839764161688 | 2937090774389839764161688878687747822891718737913741841555595378875213836754898727828194807154797281271222122570899623401621145166340957114809306047511665 | 10077747258187626566561474142990074325349003821890505627302490771671418708452308578402491799884192255169579943416362296441895637381836331570824453228323055 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.428173,
0.331878,
-0.228416
],
[
-0.999019,
-1.070288,
0.234965
],
[
-0.426198,
1.404558,
0.23048
],
[
0.428753,
-1.401595,
-0.230972
],
[
1.001576,
1.07325,
-0.23545
],
[
1.430728,
-0.328917,
0.227929
],
[
-1.4... | [
false,
false,
false
] | C6H12 | CH2 | A2B | [
"C",
"H"
] | [
0.3333333333333333,
0.6666666666666666
] | [
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 2 | 0 | [
0,
0,
0
] | [
"cyclohexane"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_9795251782258472411968074 | 9795251782258472411968074813948877986585335507893061235773067920375103165996820830313425366525257472050933123799214099988309890336905493789984414073251837 | 2025-04-16T21:30:02 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,020.788963 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2671818678854141306000830 | 2671818678854141306000830274544959432418762222133047081204033063009846663600637656833277451705975784462307805050186456789300072972719714366979746415454558 | 2356475368559617481831138973169279605713511517442203409864799813616741410530402751810968890845582531970440640918968714180337221706872681011655100457991302 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.050521,
-0.433455,
0.212365
],
[
3.266972,
-0.714383,
-1.246708
],
[
2.90942,
1.321145,
-0.552946
],
[
3.636086,
-0.193546,
0.840467
],
[
1.081659,
-1.876306,
0.42529
],
[
0.661041,
0.522186,
1.243476
],
[
0.1758... | [
false,
false,
false
] | C3H6F3NO2S | C3F3H6NO2S | A6B3C3D2EF | [
"C",
"F",
"H",
"N",
"O",
"S"
] | [
0.1875,
0.1875,
0.375,
0.0625,
0.125,
0.0625
] | [
16,
9,
9,
9,
8,
8,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 16 | 6 | 0 | [
0,
0,
0
] | [
"dmt"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3860756511974803974141277 | 3860756511974803974141277512300663135073455664351288953917819452628424682318675134855951232463306735054830099393621585481862746350846521373615477545996351 | 2025-04-16T18:16:44 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -2,083.38692 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3888952859729185733837805 | 3888952859729185733837805300159526845789740215253106780889138069309761666951545153290194316794178940190596047535561457673985001208634238480320144336253070 | 7927690136299181050961468927203728887015687596091334633424318981461425261612248638577929568197551374185247597657364219164929332512156206154715326733755575 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.831099,
-1.282701,
0.140409
],
[
0.295432,
1.343631,
-0.853221
],
[
2.600001,
-3.077628,
-0.70931
],
[
2.371473,
-1.359394,
-2.032072
],
[
3.493837,
-1.163024,
-0.167688
],
[
2.3332,
2.913651,
-0.180037
],
[
2.80... | [
false,
false,
false
] | C5H7F6LiN2O5S2 | C5F6H7LiN2O5S2 | A7B6C5D5E2F2G | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S"
] | [
0.17857142857142858,
0.21428571428571427,
0.25,
0.03571428571428571,
0.07142857142857142,
0.17857142857142858,
0.07142857142857142
] | [
16,
16,
9,
9,
9,
9,
9,
9,
8,
8,
8,
8,
7,
6,
6,
3,
8,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 28 | 7 | 0 | [
0,
0,
0
] | [
"dmf_salt"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3872963999918229214222040 | 3872963999918229214222040776290677643538895230906283130230557488405056606591817248629999166865238661870781247256913186127703427737461858631770461921791306 | 2025-04-16T18:10:37 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -785.675031 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1101386008423931791504641 | 11013860084239317915046415484858150358136385097465384121915061104038979149740842558203667199243430301139868935348040188856087686965355098099846910601652275 | 284868565983173081217598650909705370410560067048251426608117793913493396211300191048041417092338160907074888496345959081591732037141336479806785977549230 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.849007,
0.031068,
0.102174
],
[
0.203936,
-0.61365,
1.265689
],
[
0.531622,
1.436007,
-0.23056
],
[
0.526035,
-1.016108,
-1.363003
],
[
2.656646,
-0.093563,
0.316437
],
[
-0.966539,
-1.328564,
-1.530414
],
[
3.12... | [
false,
false,
false
] | C6H14O2S | C6H14O2S | A14B6C2D | [
"C",
"H",
"O",
"S"
] | [
0.2608695652173913,
0.6086956521739131,
0.08695652173913043,
0.043478260869565216
] | [
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 4 | 0 | [
0,
0,
0
] | [
"dps",
"esp_S(=O)(=O)(CCC)CCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_9895418013724728385323276 | 9895418013724728385323276609724810766040832965013532556111084103518016770253017561472857225639323511794623690984358431170173166384262891314857241504935389 | 2025-04-16T21:14:40 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -541.368961 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8703594333210514109993442 | 8703594333210514109993442740190546311018526885070489047672961282756625236555159383526318632241611439903783259942175086101090913086378620371519365789304337 | 2584591800428108664246876634562079880894680391056054872445710814862339815693022467212711354207820799972351171257097955768115657198848092592897451434493327 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.090073,
-0.146122,
0.125175
],
[
-0.873256,
-3.145571,
-0.177968
],
[
3.664887,
2.141142,
1.165426
],
[
0.730985,
-1.494129,
0.381693
],
[
2.247355,
0.272297,
0.830507
],
[
-0.515446,
-1.798878,
-0.434996
],
[
2.... | [
false,
false,
false
] | C8H18O3 | C8H18O3 | A18B8C3 | [
"C",
"H",
"O"
] | [
0.27586206896551724,
0.6206896551724138,
0.10344827586206896
] | [
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29 | 3 | 0 | [
0,
0,
0
] | [
"eee",
"esp_O(CCOCC)CCOCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_9900938834803645953555661 | 9900938834803645953555661143634680628193817282975274715014832775936157040267391119619389714365328015129146857220719924735124788736956084208634491773998777 | 2025-04-16T18:11:19 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,469.230424 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1163503379025495513557413 | 11635033790254955135574131142696223621310308585430419496465981437107894186668963010801206085039783523358349884613366644773605992379497883556666780626475619 | 3506285344375396156331857119881365894558366935087014442462775668616464935743727296850142721269887151357560402480612562706782049200487265458697536285177532 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.610529,
6.073583,
4.832746
],
[
2.435114,
8.157991,
4.589347
],
[
3.448559,
9.074019,
6.166865
],
[
-0.757418,
7.958409,
7.171964
],
[
-1.142035,
6.162685,
8.185167
],
[
0.228889,
4.715894,
7.47908
],
[
0.615887,... | [
false,
false,
false
] | C3H6Li2O2S8 | C3H6Li2O2S8 | A8B6C3D2E2 | [
"C",
"H",
"Li",
"O",
"S"
] | [
0.14285714285714285,
0.2857142857142857,
0.09523809523809523,
0.09523809523809523,
0.38095238095238093
] | [
16,
16,
16,
16,
16,
16,
16,
16,
3,
3,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 21 | 5 | 0 | [
0,
0,
0
] | [
"ma_ps"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3976110833623531729097812 | 3976110833623531729097812913884256689174647335956641767616184261606952899916853036486459472350517660093044952271354156496258868118117664106146172928961374 | 2025-04-16T21:37:22 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -785.696226 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1101386008423931791504641 | 11013860084239317915046415484858150358136385097465384121915061104038979149740842558203667199243430301139868935348040188856087686965355098099846910601652275 | 284868565983173081217598650909705370410560067048251426608117793913493396211300191048041417092338160907074888496345959081591732037141336479806785977549230 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.849007,
0.031068,
0.102174
],
[
0.203936,
-0.61365,
1.265689
],
[
0.531622,
1.436007,
-0.23056
],
[
0.526035,
-1.016108,
-1.363003
],
[
2.656646,
-0.093563,
0.316437
],
[
-0.966539,
-1.328564,
-1.530414
],
[
3.12... | [
false,
false,
false
] | C6H14O2S | C6H14O2S | A14B6C2D | [
"C",
"H",
"O",
"S"
] | [
0.2608695652173913,
0.6086956521739131,
0.08695652173913043,
0.043478260869565216
] | [
16,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 4 | 0 | [
0,
0,
0
] | [
"dps",
"esp_S(=O)(=O)(CCC)CCC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3256472460231122690899415 | 3256472460231122690899415681378042249951634625257269346813857108808765556873541341545270779762063147422090293849091941974426213012227584159295716290183878 | 2025-04-16T17:25:18 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,985.339624 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6636669498329025134323394 | 6636669498329025134323394005109078927644231779418958720664597761503147893729823995361848839669699645050679106308273584530781353452321119159095056558649781 | 1487341609805501101249553545136272364201273347683799331109155099726349659091717530552902328674400818881399239685300877125202530836195095638710587543445282 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.781834,
4.92349,
5.413394
],
[
2.632628,
5.907463,
5.545737
],
[
3.367594,
5.524615,
7.46699
],
[
0.943982,
9.151717,
7.194311
],
[
-1.116703,
9.169735,
7.555833
],
[
-1.895906,
7.299946,
6.978535
],
[
1.972331,
... | [
false,
false,
false
] | C6H10F4Li2O2S8 | C3F2H5LiOS4 | A5B4C3D2EF | [
"C",
"F",
"H",
"Li",
"O",
"S"
] | [
0.1875,
0.125,
0.3125,
0.0625,
0.0625,
0.25
] | [
16,
16,
16,
16,
16,
16,
16,
16,
3,
3,
9,
9,
9,
9,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 32 | 6 | 0 | [
0,
0,
0
] | [
"tfpg_ps"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3677408338133585296813096 | 3677408338133585296813096735974821609576224725249616979861732249794365716400407967040545423296929783880542696525283951827854284641819733354155558421675338 | 2025-04-16T16:50:04 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -4,029.978317 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4009592673973672143875312 | 4009592673973672143875312042496321922467275148679177030477697692699662185005884482294265115057073731867616854721658844829634787609633849688634964579578195 | 5581213898406945132563431084814452341383920411130724253902504176067165601345446143474084322357096078695249817312869072366949782864516896553373047069633402 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.09009,
4.978541,
5.888781
],
[
2.26358,
6.601518,
5.226601
],
[
3.774376,
6.882824,
6.642928
],
[
0.106225,
9.220078,
7.606126
],
[
-1.360069,
8.36704,
8.826538
],
[
-1.457187,
6.308481,
8.35896
],
[
1.980716,
... | [
false,
false,
false
] | C4H4F6Li2OS8 | C4F6H4Li2OS8 | A8B6C4D4E2F | [
"C",
"F",
"H",
"Li",
"O",
"S"
] | [
0.16,
0.24,
0.16,
0.08,
0.04,
0.32
] | [
16,
16,
16,
16,
16,
16,
16,
16,
3,
3,
9,
9,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1
] | 25 | 6 | 0 | [
0,
0,
0
] | [
"hfme_ps"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3742839995595556133319493 | 3742839995595556133319493466109352237805441490754157487605577176824631699258635696998372427365846337824328893339902830571394297118809522398003139853452642 | 2025-04-16T18:15:45 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,947.218586 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9779994274979791401472544 | 9779994274979791401472544098596405533675177207751032873989440874590555607595627254329550945023269883064304330340999500883674310275443201478772787443746183 | 11631320945910764880207798192237756854149653323957130449859170329451044391072012750797825945335255055445239691752456834041976594377278784189545024037069361 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.113756,
4.648478,
6.089635
],
[
1.749316,
5.554548,
4.296043
],
[
3.53179,
6.561887,
4.695746
],
[
-0.08132,
9.0652,
5.356934
],
[
-0.942192,
9.180725,
7.261114
],
[
-0.750001,
7.280141,
8.168729
],
[
1.957968,
... | [
false,
false,
false
] | C5H12Li2O2S9 | C5H12Li2O2S9 | A12B9C5D2E2 | [
"C",
"H",
"Li",
"O",
"S"
] | [
0.16666666666666666,
0.4,
0.06666666666666667,
0.06666666666666667,
0.3
] | [
16,
16,
16,
16,
16,
16,
16,
16,
3,
3,
16,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 5 | 0 | [
0,
0,
0
] | [
"eips_ps"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3745751054744967150587125 | 3745751054744967150587125137712752145320938527990325144448496506023209673997094489861503126438703586423589694219025414548914579190661074708950860305351705 | 2025-04-16T16:25:53 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -2,605.279299 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1215011035850268985133617 | 12150110358502689851336174251924099462702684858837717050242357695406715167999923218737039016941331282865691479589868416136642396179084510831711918404500249 | 10420766107702462846578684080150248373548743803304744907133731739025626211518871486810085888168847592564466498122825413189916706328749716945667562921434800 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.181584,
-0.444261,
-2.120813
],
[
-0.024385,
-0.238641,
-0.307234
],
[
2.522614,
0.620313,
-4.523106
],
[
0.494135,
0.830303,
-3.751372
],
[
2.09606,
2.088277,
-2.966867
],
[
-0.159179,
2.280901,
0.528777
],
[
-0... | [
false,
false,
false
] | C12H22F6LiNO9S2 | C12F6H22LiNO9S2 | A22B12C9D6E2FG | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S"
] | [
0.22641509433962265,
0.11320754716981132,
0.41509433962264153,
0.018867924528301886,
0.018867924528301886,
0.16981132075471697,
0.03773584905660377
] | [
16,
16,
9,
9,
9,
9,
9,
9,
8,
8,
8,
8,
7,
6,
6,
3,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 53 | 7 | 0 | [
0,
0,
0
] | [
"tegdme_salt"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3303858568758247224920493 | 3303858568758247224920493150310633952366802360534788024911773805441709409420830823177368543676968499378913510372909005371562359451373376314644824384894642 | 2025-04-16T17:56:50 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,436.707667 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3937315838137689500472507 | 3937315838137689500472507344412948236129260122093013687031898645603099547391648045840222189642888382451045207548127455110760642685725267617890951444059411 | 5725000828929325452404406450561107526156198417926098380226087584874327651793342864694100085606344911364996400727030062941047059589760502882315508476057518 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.966208,
6.634166,
8.095644
],
[
-1.616743,
4.556571,
8.200316
],
[
-0.470466,
4.204934,
9.909438
],
[
1.97044,
4.994026,
6.301495
],
[
2.593376,
6.937625,
5.848682
],
[
1.080329,
8.277629,
6.473504
],
[
2.628326... | [
false,
false,
false
] | C6H12Li2S8 | C3H6LiS4 | A6B4C3D | [
"C",
"H",
"Li",
"S"
] | [
0.21428571428571427,
0.42857142857142855,
0.07142857142857142,
0.2857142857142857
] | [
16,
16,
16,
16,
16,
16,
16,
16,
3,
3,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 4 | 0 | [
0,
0,
0
] | [
"cyclohexane_ps"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3335821574219074265509147 | 3335821574219074265509147247246849853772235017574226753651551515353492088133434678995952503570114623654247528323063322969249872829561677505898045515472836 | 2025-04-16T16:07:30 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,899.468911 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1133703621780116668775865 | 11337036217801166687758654067463349156942376475235764419130088375467021240834012936976558902674604998641937703334340460311715019263666392987482469301788903 | 1051827132058430366731422294613802858539455396068082958114940788704808077867515296160964814871121923193231901732759488893707954881415337224699849911283889 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.818856,
8.599375,
6.955627
],
[
0.094147,
7.442875,
8.453079
],
[
1.49002,
8.674521,
9.407258
],
[
3.031897,
6.388601,
6.030186
],
[
3.097006,
7.150735,
4.086567
],
[
1.485051,
8.494638,
3.857686
],
[
4.132426,
... | [
false,
false,
false
] | C12H26Li2O3S8 | C12H26Li2O3S8 | A26B12C8D3E2 | [
"C",
"H",
"Li",
"O",
"S"
] | [
0.23529411764705882,
0.5098039215686274,
0.0392156862745098,
0.058823529411764705,
0.1568627450980392
] | [
16,
16,
16,
16,
16,
16,
16,
16,
3,
3,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 51 | 5 | 0 | [
0,
0,
0
] | [
"degdbe_ps"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3362427987765564224177335 | 3362427987765564224177335839436620501714278878968736580074708998550776657814237069602019166501334920783181024007796050715967130997259223049901383880154923 | 2025-04-16T18:49:27 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -770.377557 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9229748560244967782876805 | 9229748560244967782876805029935632541198051171449460274050395279588012193649937643922404028559875705622291013472363559286584341148851895866306568161383370 | 8511966955449791594889054651741736733498476565146290478672413674956362698307629241582954861062824199187349898921059376675980694780399807002256704952655185 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.226437,
-0.360051,
0.817372
],
[
-1.386133,
-1.608617,
1.253786
],
[
3.63318,
2.150204,
1.73078
],
[
-3.434623,
-3.691448,
1.429525
],
[
3.56004,
5.796739,
1.768368
],
[
0.991524,
-1.72839,
1.104793
],
[
2.373115... | [
false,
false,
false
] | C10H22O5 | C10H22O5 | A22B10C5 | [
"C",
"H",
"O"
] | [
0.2702702702702703,
0.5945945945945946,
0.13513513513513514
] | [
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 37 | 3 | 0 | [
0,
0,
0
] | [
"tegdme",
"esp_O(CCOCCOC)CCOCCOC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3433358707511226322531703 | 3433358707511226322531703896552782820697104803545276345359451600395382163290308698621007518549008486169749248027674310473876394913722966107599060137809692 | 2025-04-17T17:56:16 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -1,020.80456 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3302002453059145096863080 | 3302002453059145096863080617070862857773723511337477035189978898728977179133150050517272688936590909619244600389089152998050032334215863436419335994765853 | 3483475328750100294957535262690819533921129937916476379651636332595215628561522564516815674566081634042318632036986728114772767599423916392436932826049659 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.037612,
-0.441831,
0.230366
],
[
3.210592,
-0.709775,
-1.289692
],
[
2.853102,
1.326698,
-0.594404
],
[
3.64351,
-0.173249,
0.783244
],
[
1.081166,
-1.883899,
0.445931
],
[
0.660247,
0.515303,
1.264492
],
[
0.141... | [
false,
false,
false
] | C3H6F3NO2S | C3F3H6NO2S | A6B3C3D2EF | [
"C",
"F",
"H",
"N",
"O",
"S"
] | [
0.1875,
0.1875,
0.375,
0.0625,
0.125,
0.0625
] | [
16,
9,
9,
9,
8,
8,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 16 | 6 | 0 | [
0,
0,
0
] | [
"dmt"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3473109507473671088382214 | 3473109507473671088382214766340662418206669560263750126778975826718591137617394874938943919043993503028528450771791047221630672970341103128546056693346352 | 2025-04-16T15:45:08 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -2,107.85029 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2672494242709197346749668 | 2672494242709197346749668568074694378739929148015133872060460416639146009073720514818792948180575129479042336118199531636737775186935462808183357881190857 | 5212646746254532280410559214651798085888846773713969262547718523815226139248713802951838869843662124118904864523522873321391485588126009400788218514612112 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.483675,
1.097074,
-2.065804
],
[
-1.314329,
1.395817,
-1.55256
],
[
2.763089,
1.111506,
-4.395937
],
[
0.58936,
1.051497,
-4.569766
],
[
1.593893,
2.91519,
-4.029433
],
[
-1.977969,
3.934507,
-1.977346
],
[
-1.53... | [
false,
false,
false
] | C7H12F6LiNO5S2 | C7F6H12LiNO5S2 | A12B7C6D5E2FG | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S"
] | [
0.20588235294117646,
0.17647058823529413,
0.35294117647058826,
0.029411764705882353,
0.029411764705882353,
0.14705882352941177,
0.058823529411764705
] | [
16,
16,
9,
9,
9,
9,
9,
9,
8,
8,
8,
8,
7,
6,
6,
3,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 34 | 7 | 0 | [
0,
0,
0
] | [
"epe_salt"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3498278023100979957610474 | 3498278023100979957610474212153904195066591463758941266581592774240636694206167917298109892961537681674342329857550172738857777450666894386400303081222935 | 2025-04-16T21:52:07 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,831.494392 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1049836566207942621521531 | 10498365662079426215215311353951560321921548296027479205375895287130356935240883714829078120913845039894694155989379176138360696540698327233458008994949270 | 5076024541339370157527677561684676744677789853720941229743351393076971000116588479893798157575662815153400737800221232517773899874978261953659904805305201 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.697326,
4.858634,
7.652768
],
[
2.34183,
5.039041,
6.348343
],
[
3.865426,
6.013172,
7.391271
],
[
1.040636,
8.837084,
5.403439
],
[
-0.560224,
9.610432,
6.51928
],
[
-1.284182,
8.077301,
7.778112
],
[
2.863424,
... | [
false,
false,
false
] | C4H6F4Li2OS8 | C4F4H6Li2OS8 | A8B6C4D4E2F | [
"C",
"F",
"H",
"Li",
"O",
"S"
] | [
0.16,
0.16,
0.24,
0.08,
0.04,
0.32
] | [
16,
16,
16,
16,
16,
16,
16,
16,
3,
3,
9,
9,
9,
9,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 25 | 6 | 0 | [
0,
0,
0
] | [
"etfe_ps"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_3565510908228176236714117 | 3565510908228176236714117523762488741754953565631166137364441622180633017274913850555348030637477245365373481119026431830695987480306467723041636556988125 | 2025-04-16T20:52:01 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -381.32852 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1265675659715860128903373 | 12656756597158601289033737768454067950060326728622507137085113695738055951846035860983739277967453238889943984699755823283141060111212403129252696968065209 | 11848332037446392452014909337012565543572637622436441941005952869587680555245467663128056327884657496344348943213950476672626513579746052067570568911535393 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.008207,
1.830363,
0.095219
],
[
1.103729,
-0.209468,
-0.128323
],
[
-1.111884,
-0.222059,
0.224843
],
[
0.757277,
-1.59766,
0.142104
],
[
-0.759886,
-1.5949,
-0.109282
],
[
-0.005728,
0.604994,
0.067092
],
[
2.4... | [
false,
false,
false
] | C5H10N2O | C5H10N2O | A10B5C2D | [
"C",
"H",
"N",
"O"
] | [
0.2777777777777778,
0.5555555555555556,
0.1111111111111111,
0.05555555555555555
] | [
8,
7,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"dmi",
"esp_O=C1N(CCN1C)C"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_4019510847448702227990415 | 4019510847448702227990415813282097114826207982772672781233406070784380458592304430163658908664621041222079044986615173256739561977514547124754299192062897 | 2025-04-16T17:33:31 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -2,581.244669 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1244560914006475120574583 | 12445609140064751205745834109700174023935475075471626167862529674074943780486450703516458089839055776747361108815225480675727827185567443037969290433834051 | 13263564698286899869265974898568829058317753528592603492313539360888239108506120054975419103160771031416281801512596587167481776796105336185424440383382302 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.661951,
-0.115276,
-1.618499
],
[
-1.085906,
-0.795043,
-1.200254
],
[
2.771044,
2.278478,
-1.83547
],
[
0.589847,
2.309754,
-1.820521
],
[
1.689583,
1.973022,
0.034598
],
[
-1.778,
-0.125478,
1.270794
],
[
-1.47... | [
false,
false,
false
] | C7H12F6LiNO6S3 | C7F6H12LiNO6S3 | A12B7C6D6E3FG | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S"
] | [
0.19444444444444445,
0.16666666666666666,
0.3333333333333333,
0.027777777777777776,
0.027777777777777776,
0.16666666666666666,
0.08333333333333333
] | [
16,
16,
9,
9,
9,
9,
9,
9,
8,
8,
8,
8,
7,
6,
6,
3,
16,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 36 | 7 | 0 | [
0,
0,
0
] | [
"eips_salt"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_4236920857377879502967416 | 423692085737787950296741601988156704500698532916474194128364875907060157075085839644645299079628823098658928531166278147476222905138124816064241441011963 | 2025-04-16T16:55:24 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -2,405.589505 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1325614655677582190251583 | 13256146556775821902515837082851613936218884997691718600842035834299362267466697444265796967456316377065942037863514504853925966929209822255735303633188623 | 13165270465301051477866908258700923387694948444952739564469553392007211103209580213745194828351855209384422710220179511590298877380724883913895039875558295 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.646699,
0.982818,
-1.237854
],
[
0.429696,
-1.174123,
0.625769
],
[
-1.182883,
2.779066,
-1.911297
],
[
-1.926547,
1.196146,
-0.606757
],
[
-0.67611,
2.788302,
0.210601
],
[
0.509908,
-0.217772,
3.100173
],
[
-1.... | [
false,
false,
false
] | C7H9F9LiNO5S2 | C7F9H9LiNO5S2 | A9B9C7D5E2FG | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S"
] | [
0.20588235294117646,
0.2647058823529412,
0.2647058823529412,
0.029411764705882353,
0.029411764705882353,
0.14705882352941177,
0.058823529411764705
] | [
16,
16,
9,
9,
9,
9,
9,
9,
8,
8,
8,
8,
7,
6,
6,
3,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 34 | 7 | 0 | [
0,
0,
0
] | [
"tfep_salt"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_4384920530478785320436458 | 4384920530478785320436458938406807750025543201722010128673448163143805985901383690355744981410765375992085963108153380093002547063397316142369570028912315 | 2025-04-16T18:47:53 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -2,544.149983 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8311742201100120252550025 | 8311742201100120252550025336409129456415601034379111262217720880589878439902145019449698659081327215988512949095417201128967828744406726745416912637569368 | 6736788546785796311348931315208528008784361924058583355145153619676204142539467891223516310072419572203417357473516072906170656342362091396779165862030769 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.564665,
0.594903,
0.211979
],
[
1.012019,
1.470025,
-0.720738
],
[
-2.505602,
-1.732346,
1.050882
],
[
-0.463988,
-1.828596,
0.293392
],
[
-0.856904,
-0.966683,
2.259272
],
[
2.732437,
1.01369,
1.261742
],
[
2.0... | [
false,
false,
false
] | C8H10F10LiNO5S2 | C8F10H10LiNO5S2 | A10B10C8D5E2FG | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S"
] | [
0.21621621621621623,
0.2702702702702703,
0.2702702702702703,
0.02702702702702703,
0.02702702702702703,
0.13513513513513514,
0.05405405405405406
] | [
16,
16,
9,
9,
9,
9,
9,
9,
8,
8,
8,
8,
7,
6,
6,
3,
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 37 | 7 | 0 | [
0,
0,
0
] | [
"tfeibe_salt"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_4381581750995050726309864 | 4381581750995050726309864559332573801356910156053927604135358950632103244728952151755713297856859039906183555666473008603886222094511031881839482995527660 | 2025-04-16T17:33:31 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -3,333.588678 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4611312300348970819296426 | 4611312300348970819296426302072451445733401531955819827672047402657901415779728483534483302046813850179480880214938211007101888527397346224851124009114708 | 10630288321862055912465532696954974646434512711708841646223790497968295263113827974428705372927821245989400438388518874713688789466805077643774772081740461 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.83679,
4.543678,
7.712604
],
[
-0.008284,
4.26717,
5.799642
],
[
2.07479,
4.285761,
5.999439
],
[
0.427796,
8.311651,
5.273288
],
[
-0.174667,
9.522448,
6.868162
],
[
-0.912066,
8.298933,
8.421251
],
[
2.4653,
... | [
false,
false,
false
] | C2H3Li2NS8 | C2H3Li2NS8 | A8B3C2D2E | [
"C",
"H",
"Li",
"N",
"S"
] | [
0.125,
0.1875,
0.125,
0.0625,
0.5
] | [
16,
16,
16,
16,
16,
16,
16,
16,
3,
3,
7,
6,
6,
1,
1,
1
] | 16 | 5 | 0 | [
0,
0,
0
] | [
"acn_ps"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_4391595519680078403061312 | 4391595519680078403061312506417274747345687132522251318921161201090502432791917798408755359825758648332378787171046922220289065935962446793807860493498742 | 2025-04-16T15:45:48 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -669.961369 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4032511249218896132449362 | 4032511249218896132449362647200160553226339104275322152902704926749733040990060476602034630493839846328947506692756286977163391284403378415972035231316912 | 11045803502596154911170376188135796491670249049690286981875378275535349864669863492076042354786842278839538738143040955959289773734733107424251269118092128 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.089531,
0.056102,
0.165118
],
[
3.018039,
0.241894,
1.229454
],
[
2.587398,
2.263921,
-0.527966
],
[
4.221532,
0.934743,
-1.209717
],
[
2.354922,
-1.700987,
-1.672836
],
[
2.450039,
-0.043811,
0.016498
],
[
2.836... | [
false,
false,
false
] | C5H8F4O | C5F4H8O | A8B5C4D | [
"C",
"F",
"H",
"O"
] | [
0.2777777777777778,
0.2222222222222222,
0.4444444444444444,
0.05555555555555555
] | [
9,
9,
9,
9,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"ettfpe"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_4860998454581959788965037 | 4860998454581959788965037532994467089207129629025264765469690319265841074677503028598372207858960710846575275555281815185945825558912729697695029044080085 | 2025-04-16T16:50:03 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -2,225.803824 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1276587817810970007440602 | 12765878178109700074406027201854849902896707601381043170117635182194924354277714615686441451965119946970724756802705710826395584542993631922852529196794211 | 1041552038518888298521652205505166323541651508837429163961170985410761692205382005800578141559932457545411812749200536688388534893934653968424994537496566 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.034229,
0.492984,
-0.379434
],
[
2.052548,
-2.062169,
0.384134
],
[
-1.421065,
1.442227,
-0.027443
],
[
-1.188717,
-0.651342,
0.537709
],
[
-0.404915,
0.923503,
1.831706
],
[
2.538605,
-2.068892,
2.996856
],
[
0.... | [
false,
false,
false
] | C10H18F6LiNO5S2 | C10F6H18LiNO5S2 | A18B10C6D5E2FG | [
"C",
"F",
"H",
"Li",
"N",
"O",
"S"
] | [
0.23255813953488372,
0.13953488372093023,
0.4186046511627907,
0.023255813953488372,
0.023255813953488372,
0.11627906976744186,
0.046511627906976744
] | [
16,
16,
9,
9,
9,
9,
9,
9,
8,
8,
8,
8,
7,
6,
6,
3,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 43 | 7 | 0 | [
0,
0,
0
] | [
"dbe_salt"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
PO_4900272621463251238149776 | 4900272621463251238149776343639695636029095224906938354714766689548175950522001011958992297021817140742360541374883115876122263236001035581357635978570624 | 2025-04-16T20:57:06 | DS_xs942mj0c3dx_0 | 1 | Gaussian 16 | DFT-B3LYP | -703.625845 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1244223362276079569133309 | 12442233622760795691333090478499797859673797456071400641333283583474625151684775787489986710946029542892441657113674241294552312745938222628881369067679040 | 258191420717155600374232108435362326467890288721019617057447291801506969887975403099980226188290984381102708494349653259049563784062580220864570504186579 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.843913,
0.422022,
-0.163168
],
[
0.329242,
-1.002119,
-0.874095
],
[
0.287849,
-0.143477,
1.309786
],
[
2.321693,
0.442103,
-0.143081
],
[
0.784466,
-1.166455,
-2.23344
],
[
0.695967,
0.6677,
2.431149
],
[
0.4056... | [
false,
false,
false
] | C2H6O3S | C2H6O3S | A6B3C2D | [
"C",
"H",
"O",
"S"
] | [
0.16666666666666666,
0.5,
0.25,
0.08333333333333333
] | [
16,
8,
8,
8,
6,
6,
1,
1,
1,
1,
1,
1
] | 12 | 4 | 0 | [
0,
0,
0
] | [
"dms",
"esp_S(=O)(OC)OC"
] | null | data/MD/7674/MD_9858864948818539608027674.json | null | null | null | {"basis-set": "6-31+G*", "hash": "9858864948818539608027674078325956487375683796883420043095466882557623087587018593376074382794460944957509113867395388962970759856413626651878073967596710", "id": "MD_9858864948818539608027674"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.