OMol25 -- Open Molecules 2025 -- ColabFit
Collection
Datasets from Meta's Open Molecules 2025 in ColabFit format
•
5 items
•
Updated
Dataset Viewer (First 5GB)
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_1001847079408950949930404
|
10018470794089509499304044585203724310563632913503614962336312439975922690359365878405668181672094934106320418233865390509767650809700043430976527570444280
| 2025-06-18T14:10:27
|
DS_lcjsp7ctc1hy_0
| 1
|
ORCA
|
ωB97M-V
| -49,136.182625
|
[
[
-0.2692040343010779,
-0.08193237357934262,
0.05371981073635168
],
[
1.8932417767185852,
0.4726604821071394,
0.9714703194593984
],
[
-1.8851438810152434,
0.4584366241292416,
0.0016143443742385492
],
[
2.4761292648671347,
-0.13979664865698577,
-2.008252526239356
],
[
-0.3923582394766322,
0.9900139396052994,
1.4653945462173907
],
[
-1.9047466928990742,
-0.2814282937780953,
1.1453208720925854
],
[
0.6458290752865724,
0.8693157551981205,
-1.6480404320498676
],
[
0.20964653339827943,
-1.0821844981644237,
0.15367453896749886
],
[
0.48847323053606606,
0.7779274291235765,
1.1563371243695133
],
[
-0.7518352037949945,
-0.23795669532460806,
0.736801191150086
],
[
2.648828631684367,
2.6792345513770357,
-2.0547494905880446
],
[
-1.1193559163800522,
-1.890030982849456,
1.373882292961159
],
[
-1.4983889499232599,
0.46844479820292767,
-0.2542263802417007
],
[
0.48614057130664057,
-1.6938987857473597,
-1.3318565287680546
],
[
-0.25354416367761123,
2.198565390852956,
6.204405249506766
],
[
-0.6040142958347404,
-1.0235215355407312,
-2.3125172571681993
],
[
0.7661045703022673,
-1.281924621759789,
-2.2513567761679893
],
[
0.8762957351629153,
2.16007705349914,
-1.8543069415562228
],
[
-0.5635320164074241,
-0.3199969009786394,
0.7828047093429744
],
[
0.4820777137858217,
-0.9360400010133864,
0.27148018067877094
],
[
-0.740060476028482,
-1.0222406632715744,
0.17599906944036142
],
[
-0.08734968834732476,
-0.34614749035336917,
-0.8374290856615147
],
[
-0.5020206826434557,
-0.38996233110468537,
0.6804542784281489
],
[
-0.2772023254604654,
0.8782550187631969,
-0.1433762415912883
],
[
0.13365417989889367,
-0.2977418417184161,
-0.7255670635748959
],
[
-0.5424731886939267,
-0.6244089047076302,
0.43396558230982113
],
[
-0.13050925769770694,
-0.6040021602269071,
-0.21321152246552824
],
[
0.284454996647041,
0.9255564299294489,
-0.2583581947544879
],
[
-0.3748435234711448,
-0.009994495803839999,
0.2866995184534734
],
[
-0.32236766395977895,
-0.5953112138238108,
0.272575933506402
],
[
0.25640929841175875,
0.6090463564760807,
-0.2501436738029849
],
[
0.571664622006052,
-0.6290134422831802,
-0.023207498786873185
]
] | null | null | null | null | null | null | null | 6.587307
| 1.722976
| null |
CO_8873808316577960210361917
|
8873808316577960210361917570839826459022239063860338449785593157711632698996172079584758167733463600464494499969867578668891049834886848594853187592832852
|
2234855318565776481749632125192369785461469992542698162622408863795310291134163178640521304215514742382993423423270937416753424762973727989015200621692962
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.07776,
-0.394746,
0.299094
],
[
2.568751,
-0.171006,
-0.104983
],
[
1.888596,
-1.434414,
-0.218135
],
[
0.661701,
-1.358604,
-0.846686
],
[
0.629825,
-1.646092,
-2.216468
],
[
-0.753576,
-0.919567,
-0.156001
],
[
-1.994317,
-0.478249,
-1.057483
],
[
-2.506447,
0.92473,
-0.895018
],
[
-2.607173,
-1.32288,
-1.991181
],
[
-1.231501,
-2.220861,
0.368312
],
[
-1.037235,
-2.252077,
1.77864
],
[
-1.492782,
-2.965971,
2.539015
],
[
-0.197845,
-1.131944,
2.054974
],
[
-0.805629,
-0.163223,
1.202615
],
[
-0.338673,
1.592189,
1.416184
],
[
-1.466547,
2.247229,
2.048848
],
[
0.75031,
1.680196,
2.36067
],
[
0.044337,
2.566561,
-0.113295
],
[
0.405321,
1.85973,
-1.214941
],
[
-0.999105,
3.340463,
-0.421135
],
[
1.062461,
3.373657,
0.189057
],
[
4.281123,
0.08003,
1.288338
],
[
4.741519,
0.060952,
-0.47561
],
[
4.31007,
-1.483751,
0.384839
],
[
2.104352,
0.39941,
0.748753
],
[
2.564934,
0.441596,
-1.036118
],
[
0.400524,
-0.857059,
-2.737984
],
[
-3.491042,
0.952529,
-0.612371
],
[
-2.376754,
1.486363,
-1.746711
],
[
-3.011672,
-0.754295,
-2.682615
],
[
-1.923277,
-0.183621,
1.487589
],
[
-4.258007,
-1.267271,
0.359808
]
] |
[
false,
false,
false
] |
C6H10B2CdF3NO8S
|
B2C6CdF3H10NO8S
|
A10B8C6D3E2FGH
|
[
"B",
"C",
"Cd",
"F",
"H",
"N",
"O",
"S"
] |
[
0.0625,
0.1875,
0.03125,
0.09375,
0.3125,
0.03125,
0.25,
0.03125
] |
[
6,
6,
8,
5,
8,
6,
5,
7,
8,
8,
6,
8,
8,
6,
16,
8,
8,
6,
9,
9,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
48
] | 32
| 8
| 0
|
[
0,
0,
0
] |
[
"OMol25_validation_data0065_22111"
] | null |
data/MD/1444/MD_8946398649745202609161444.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": 2, "composition": "B2C6Cd1F3H10N1O8S1", "data_id": "elytes", "homo_energy": [-16.693505041298696], "homo_lumo_gap": [2.933741161445107], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [93.999988322301, 93.999988322301, 187.999976644602], "lowdin_charges": [-0.014954, -0.172885, 0.138498, -0.474911, 0.220356, -0.139539, -0.630702, 0.161177, 0.154661, 0.067424, -0.466516, 0.317037, 0.129684, -0.256175, 0.815933, -0.235846, -0.206547, -0.622649, 0.132006, 0.161125, 0.189472, 0.095393, 0.097509, 0.101393, 0.11798, 0.138374, 0.135606, 0.049848, 0.125166, 0.150629, 0.140589, 1.580862], "mulliken_charges": [-1.232543, 0.659178, -0.451559, 0.587923, -0.444668, -0.173229, 0.614544, -0.433429, -0.36316, -0.441309, 0.4884, -0.270626, -0.274105, 0.369524, 1.406811, -0.704323, -0.602924, 0.677504, -0.17637, -0.194374, -0.17295, 0.337503, 0.320435, 0.32493, -0.246334, 0.208777, 0.367985, -0.010279, 0.252198, 0.389664, 0.059909, 1.126897], "n_basis": 949, "n_scf_steps": 26, "nbo_charges": [-0.63358, -0.10328, -0.62829, 1.24007, -0.86055, -0.42615, 1.029, -1.14919, -0.83418, -0.48244, 0.95882, -0.41229, -0.42064, -0.12909, 1.99184, -0.85138, -0.81262, 0.7759, -0.32337, -0.27072, -0.25293, 0.2429, 0.24538, 0.25241, 0.21466, 0.20797, 0.51173, 0.37125, 0.451, 0.53287, 0.18745, 1.37743], "nl_energy": 19.60134907147972, "num_atoms": 32, "num_ecp_electrons": 28, "num_electrons": 188, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/cyclic_carbonate_mol606_dimer1_2_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "8946398649745202609161444546763555523398521020228022325650707315380584124289642993763321981465120505723336175490847488679089614420110034539336990423862885", "id": "MD_8946398649745202609161444"}
|
PO_1001825223238999736657164
|
10018252232389997366571642333640563224351177727378909876946847223159757377388894126592402994817419256711457670838209046558785804403932611721596617441190056
| 2025-06-18T14:10:44
|
DS_lcjsp7ctc1hy_0
| 1
|
ORCA
|
ωB97M-V
| -103,456.558808
|
[
[
-0.6133046178518434,
1.112290318673552,
-0.3357137986745094
],
[
3.247147573634367,
-0.5376157059703587,
2.994551221497368
],
[
-1.1893728714173228,
0.26737258595958335,
-1.3615713873010937
],
[
0.5417539482415321,
-0.28930054945104405,
-0.11747803172183863
],
[
0.009632124497053382,
-0.04414373629242692,
0.1277756091891099
],
[
-0.36721238587078336,
-0.5621689716750568,
-0.2719900304739731
],
[
-1.4344742001655495,
0.7060030239296515,
-1.1352870384074212
],
[
0.29075168018433745,
-0.09935319289032273,
-0.6685420994763035
],
[
-0.14635296221102206,
-2.2413385747912202,
-0.9867912158166048
],
[
0.29468150881759325,
0.4370676699291214,
0.48744412070738424
],
[
-0.6910134399507094,
2.165531032200958,
0.018951859936532093
],
[
-1.9222018621508707,
0.30278804342820625,
0.9608064111861746
],
[
-1.4478821442049226,
-1.4688419330172038,
-0.9085089862476128
],
[
-1.9884843409877622,
2.0014225444442637,
-0.7396108414738429
],
[
1.8950674657885658,
-1.3601281755661323,
1.8516309886069013
],
[
1.8997011082540893,
0.47995238833090503,
-2.05947888094249
],
[
2.0730315781007227,
0.48888666395547353,
-0.33837375936096575
],
[
-0.5084847964311988,
-1.2244687921610455,
1.8283650229297463
],
[
-0.2889179692718909,
0.4342101970829705,
-0.07536315308646661
],
[
1.307151927919909,
-0.5211007892153116,
-0.6047999735978159
],
[
-0.058930717327032624,
-0.21217603630052725,
0.1120314063756149
],
[
-0.00999249034322347,
0.1041411015571174,
-0.41260074187506823
],
[
-0.9338260753368728,
-0.27427692406368803,
-0.13920961433908083
],
[
0.7321996360544273,
-0.48033054621228843,
-0.20329894201456342
],
[
0.2911987436356221,
-0.2223785857878153,
0.6872371576097858
],
[
-0.40445625777894245,
0.0895987867177282,
0.35790704861008993
],
[
-0.2484426318236318,
-0.07761122301552825,
-0.22457225116989524
],
[
-0.321756718380677,
-0.23131980339144098,
0.3825327680073186
],
[
-0.04813156901736079,
0.3274693500799597,
-0.036317297681255765
],
[
0.08884540201278555,
-0.18490681127831118,
-0.055770471349852954
],
[
0.14130542352748757,
-0.16394285727859567,
0.17340364344810355
],
[
-2.397103009409411,
1.1161573609628903,
0.15589859479122925
],
[
1.0011206432982391,
-0.011430199917006218,
-0.3748512882032755
],
[
1.217280295714199,
-0.21868329320255922,
-0.3766646873992213
],
[
-0.3286860990314547,
0.03796028414686371,
-0.2840316387686851
],
[
0.34996881842506405,
0.4008577415239506,
1.5989602801608889
],
[
0.6297790654400903,
0.6121693728766869,
0.2625180857159065
],
[
1.1201919877688764,
-1.1916691238232484,
-0.7878072537178048
],
[
-1.734523761410852,
-0.6632060829963915,
0.03757137905345841
],
[
0.05659435570877664,
0.3027335874591574,
0.0014848121872376287
],
[
0.1300018761617252,
0.2104595162789799,
0.11868531901298894
],
[
-0.2677288894624533,
0.573970850292993,
0.3334811553655749
],
[
-0.17954775771234255,
0.6658642953325667,
-0.08670207883438724
],
[
0.39558260877147366,
0.5514254620419768,
-0.9681272680337121
],
[
-0.6572812838482934,
-2.980684438353346,
3.3426714680325964
],
[
0.6320961952052545,
1.9888352965956546,
-1.2067399546681936
],
[
0.06771026395172583,
-1.5201974085308023,
0.16645220273054404
],
[
0.04626587357918397,
0.5219346494552507,
0.13763769317019192
],
[
0.15485107586252905,
0.25063819982219404,
0.3344839370959064
],
[
0.062217255900986514,
0.017580587673430244,
-0.15904691084884393
],
[
-0.12032218625261311,
0.1692158817263219,
0.16340565094370144
],
[
0.2946481873181186,
-0.20727376495652336,
-0.15859568221012496
],
[
0.1248754560272739,
0.10445904419793783,
0.13904737771741038
],
[
-0.024100288715698106,
0.6730088773341181,
-0.614336504472148
],
[
-0.8018101510734148,
-0.15968690989585205,
-1.0281883452395277
],
[
-0.8651340612802556,
0.9239732987499342,
-1.689859376689134
],
[
0.8942344261115636,
-1.5133481434605516,
1.06793971140522
],
[
0.4939747746499424,
0.27957411688294675,
0.34900691723806954
],
[
-0.008443297727988559,
0.20665875703412123,
-0.2683292935178017
],
[
-0.3769035429008566,
-0.03763565663732151,
-0.30170283212432875
],
[
-0.502259538145091,
0.5970580728649415,
0.39257817165757813
],
[
-0.280739855143888,
-0.2882390437200953,
0.1238496372108859
],
[
3.8388975522018267,
-0.283996928873399,
0.44521133127217377
],
[
-2.718797558510975,
-0.2649603253703018,
-0.5601702987713839
],
[
-1.697974910161488,
-0.48763674777070526,
0.36157148795509175
],
[
0.6110134048084929,
0.5595519998366879,
0.8050825485789187
],
[
0.8402861471311288,
0.12896315040649747,
0.37407584343155104
],
[
0.03705633562948015,
0.2606838605827891,
-0.424100001628177
],
[
-0.21877564723505372,
-0.14540257956705577,
-0.459563281619194
],
[
0.8038842601495093,
0.07847809622253958,
0.3229463164807481
],
[
-0.5436113133048402,
-0.08637200058573345,
-0.12616064775006627
],
[
1.0356855283551185,
-0.3056501442603953,
-0.6715427313572344
],
[
0.1405911195935337,
0.39183836237834735,
0.11403301033711187
],
[
-0.6185463262607115,
0.0621288099455909,
0.15889331313444466
],
[
-0.020934746265608116,
0.8562336727978999,
-0.40309876662982086
],
[
-0.41106167940705013,
-0.9013763341656263,
0.2018766590609078
],
[
-0.21207452914009065,
1.8690295935848984,
-0.6843665207144597
],
[
-0.16594183871467102,
-0.23329795889034471,
0.1957583586743482
],
[
0.6008516844424746,
-1.1784529326720556,
0.2752357913487242
],
[
-0.682065023257691,
-0.21773244775998912,
0.33433316759519704
],
[
0.036807555668896416,
-0.5878929121591369,
-0.20540051047448424
],
[
-0.3351359174845466,
-0.5523034938375467,
-0.17230619369225852
],
[
2.341613456812073,
-0.9971913803077214,
-0.5787659066271132
],
[
-0.10320917943523661,
-0.2133515447542156,
0.1140123386661415
],
[
1.2040184931894968,
-0.05834558562561005,
1.8845414200772117
],
[
-1.4665396642294288,
2.57185699633931,
0.5246490661107559
],
[
-0.29044206791838567,
-0.893498679175633,
-0.19576252386178256
],
[
-0.4380366159393074,
-0.28220497267942996,
-0.8067787568839653
],
[
-0.5337949949634688,
0.014019969481884097,
-0.3494877649874326
],
[
1.255490285418854,
-0.511578862208033,
0.08346588246411492
],
[
-1.1768529350545351,
1.8133051964071587,
1.3191982670447935
],
[
-0.7909331497541681,
0.3632472302774364,
-0.3496229021797464
],
[
-3.278711055479309,
1.3550981203854087,
-2.455120213714581
],
[
1.1001024660200345,
-1.090724315112341,
1.6232612177823742
],
[
-1.59979799705586,
-2.520700472803285,
1.4548227862883931
],
[
1.0864860569206765,
1.4143697660172514,
0.31819923693522334
],
[
2.6417441106571773,
1.2486996415050864,
-1.0253385857034403
],
[
-0.23681013749469162,
0.25625107271132125,
-0.32457104811253895
],
[
0.17463453346804841,
0.032382789639894737,
-0.3477946934284786
],
[
0.21940191659014868,
-0.656362114399051,
-0.3723271846180722
],
[
0.06497409576184136,
-0.18751689255968979,
-0.5745986108880337
],
[
0.007068785874660012,
-0.07088958751579608,
0.18573666059701735
],
[
0.18339999044635882,
-0.6825108011572985,
0.2619242122630786
]
] | null | null | null | null | null | null | null | 4.526583
| 1.29736
| null |
CO_9993378591173654390113165
|
999337859117365439011316580645693192878267157583400290630573321582204799833915284789153708371606599608576936828712935430426111942462143515909458169962442
|
12563683906176700770128055740757831006548865926015180313317906732381509555840633826180707016607890600988020365295775368229464437066268631441941863036856736
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.48742,
0.13272,
-8.93292
],
[
3.65657,
-1.02696,
-8.03042
],
[
4.7617,
-1.23245,
-7.4739
],
[
4.01253,
0.97603,
-8.48439
],
[
3.86318,
-0.04787,
-9.94005
],
[
2.47975,
0.54599,
-8.97668
],
[
2.61899,
-1.75294,
-7.60238
],
[
2.65092,
-2.89988,
-6.71992
],
[
1.63157,
-3.83028,
-7.35619
],
[
1.99351,
-4.76019,
-8.07242
],
[
2.51828,
-2.53188,
-5.27105
],
[
2.38526,
-3.65625,
-4.36364
],
[
3.44829,
-4.32184,
-3.89284
],
[
1.1724,
-4.24817,
-3.73753
],
[
2.93561,
-5.38473,
-3.1801
],
[
1.57525,
-5.26919,
-2.91291
],
[
-0.25916,
-3.97351,
-3.7237
],
[
0.72034,
-5.94693,
-2.10037
],
[
-1.10589,
-4.66257,
-2.88797
],
[
-0.62482,
-5.6058,
-1.98855
],
[
1.74172,
-1.53951,
-8.05509
],
[
3.60272,
-3.42333,
-6.81025
],
[
1.7591,
-1.76241,
-5.1308
],
[
3.34088,
-1.87586,
-4.98635
],
[
4.42583,
-4.25452,
-4.34702
],
[
3.55525,
-6.12447,
-2.88191
],
[
-0.61829,
-3.13696,
-4.30475
],
[
1.18613,
-6.71776,
-1.50432
],
[
-2.16967,
-4.47635,
-2.89843
],
[
-1.28409,
-6.07426,
-1.27279
],
[
0.00642,
-2.77545,
-6.7324
],
[
0.31219,
-3.61752,
-7.19879
],
[
-0.78301,
-4.43582,
-7.82612
],
[
-0.9012,
-4.30057,
-8.90122
],
[
-0.55246,
-5.47125,
-7.57546
],
[
-1.82666,
-4.18941,
-7.63076
],
[
-5.76305,
1.16263,
-6.70091
],
[
-5.4936,
2.57707,
-6.03621
],
[
-4.35062,
3.0557,
-6.01833
],
[
-5.61531,
1.22233,
-7.7792
],
[
-4.99862,
0.47299,
-6.34295
],
[
-6.70883,
0.64214,
-6.55028
],
[
-6.57016,
3.19828,
-5.51289
],
[
-6.3754,
4.50095,
-4.86593
],
[
-5.72059,
4.25796,
-3.51416
],
[
-6.15858,
3.30674,
-2.81365
],
[
-7.64192,
5.40151,
-4.81679
],
[
-7.30616,
7.05768,
-4.27492
],
[
-7.46902,
2.74537,
-5.59666
],
[
-5.6463,
5.03125,
-5.47854
],
[
-8.37806,
4.89758,
-4.1905
],
[
-8.10662,
5.51193,
-5.79657
],
[
-6.92642,
6.74804,
-3.03201
],
[
-4.6502,
4.98904,
-3.09924
],
[
-4.06837,
5.11441,
-1.73474
],
[
-4.76822,
6.25813,
-0.9936
],
[
-5.31243,
7.20223,
-1.61855
],
[
-4.51396,
5.76755,
-3.7281
],
[
-2.99717,
5.30601,
-1.79737
],
[
-4.14157,
4.1752,
-1.18645
],
[
-4.84055,
6.14941,
0.32415
],
[
-5.72965,
7.05608,
1.05626
],
[
-5.17713,
8.48473,
1.09721
],
[
-3.99258,
8.67702,
1.48948
],
[
-5.85334,
6.37004,
2.4072
],
[
-4.58697,
5.57379,
2.56771
],
[
-4.30581,
5.08355,
1.14605
],
[
-6.72342,
7.02285,
0.60969
],
[
-6.69674,
5.67974,
2.39125
],
[
-6.18845,
7.07503,
3.16799
],
[
-4.55355,
4.77228,
3.30566
],
[
-3.93087,
6.34164,
2.97764
],
[
-3.25,
4.9051,
0.94229
],
[
-4.75556,
4.11617,
0.92246
],
[
-6.82326,
9.01432,
0.25033
],
[
-5.95575,
9.42269,
0.56777
],
[
-5.57536,
10.7771,
0.35569
],
[
-5.55617,
11.39096,
1.2562
],
[
-4.64798,
11.02136,
-0.16239
],
[
-6.23996,
11.25901,
-0.36137
],
[
0.45767,
1.33974,
3.01562
],
[
-0.80915,
1.87709,
2.79909
],
[
-1.57172,
1.39714,
1.69733
],
[
-3.07682,
2.13793,
1.32631
],
[
-1.12412,
0.46569,
0.81256
],
[
0.10174,
-0.14766,
1.08346
],
[
0.9074,
0.33052,
2.15018
],
[
1.90024,
2.05512,
5.10513
],
[
1.29299,
1.73753,
4.17494
],
[
0.50542,
-1.05248,
0.0379
],
[
1.61276,
-1.60615,
0.23307
],
[
2.14045,
-2.32469,
-0.89775
],
[
3.30184,
-1.52804,
-1.44682
],
[
3.16533,
-0.55425,
-2.49157
],
[
4.73178,
0.21355,
-2.76572
],
[
5.31109,
-0.91424,
-1.53643
],
[
4.48111,
-1.70372,
-0.89088
],
[
-1.19975,
2.55795,
3.54088
],
[
1.83482,
-0.16689,
2.39285
],
[
1.31598,
-2.36333,
-1.60969
],
[
2.47134,
-3.26972,
-0.46702
],
[
2.29161,
-0.3011,
-3.07375
],
[
6.32584,
-0.67451,
-1.25501
]
] |
[
false,
false,
false
] |
C37H45ClN12O6S2
|
C37ClH45N12O6S2
|
A45B37C12D6E2F
|
[
"C",
"Cl",
"H",
"N",
"O",
"S"
] |
[
0.3592233009708738,
0.009708737864077669,
0.4368932038834951,
0.11650485436893204,
0.05825242718446602,
0.019417475728155338
] |
[
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
16,
1,
1,
1,
1,
1,
7,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
6,
17,
7,
6,
6,
7,
6,
7,
7,
6,
6,
6,
16,
6,
7,
1,
1,
1,
1,
1,
1
] | 103
| 6
| 0
|
[
0,
0,
0
] |
[
"OMol25_validation_data0050_26315"
] | null |
data/MD/2028/MD_8986636734225079201082028.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C37Cl1H45N12O6S2", "data_id": "biomolecules", "homo_energy": [-8.112748206532801], "homo_lumo_gap": [7.175207112449253], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [224.000076102709, 224.000076102709, 448.000152205419], "lowdin_charges": [-0.002083, -0.512307, 0.012465, 0.090053, 0.092097, 0.07729, 0.105697, -0.216745, -0.46216, 0.063997, -0.135151, -0.190278, -0.0283, -0.098746, 0.079199, -0.247618, -0.019965, -0.031386, -0.112433, -0.077103, 0.142209, 0.15838, 0.118326, 0.111111, 0.144447, 0.151078, 0.092893, 0.110178, 0.099872, 0.101812, 0.122097, 0.040571, -0.041753, 0.075709, 0.086957, 0.075681, 0.004458, -0.485281, 0.03114, 0.071437, 0.071813, 0.063767, 0.097758, -0.294339, -0.428966, 0.025191, -0.529226, 0.768901, 0.14888, 0.132206, 0.081368, 0.071792, -0.151766, 0.097837, -0.029106, -0.385872, 0.003504, 0.129206, 0.136549, 0.107068, 0.009264, -0.185699, -0.423051, 0.035228, -0.134009, -0.143921, -0.177996, 0.147759, 0.117283, 0.128606, 0.114551, 0.116629, 0.10125, 0.079156, 0.139356, 0.031003, -0.077356, 0.088298, 0.091334, 0.085402, -0.202578, -0.037962, -0.692362, 0.761895, 0.110068, -0.238261, 0.02959, 0.162581, -0.148154, 0.086193, 0.028403, -0.153764, -0.415557, -0.332296, 0.991346, -0.443832, 0.062838, 0.114838, 0.111284, 0.103192, 0.124071, 0.063096, 0.057874], "mulliken_charges": [-1.113126, 0.791507, -0.666947, 0.322034, 0.263966, 0.337008, -0.12868, 0.339662, -0.036136, -0.680628, -1.983404, 1.102787, -0.489672, 0.555658, -0.054398, -0.422838, 0.18861, -0.891436, -0.988489, -0.554414, 0.294695, 0.292283, 0.476866, 0.488181, 0.457885, 0.220744, 0.389576, 0.410787, 0.384015, 0.462715, 0.314207, -0.113495, -0.995019, 0.348794, 0.309167, 0.345067, -1.077549, 0.590689, -0.634023, 0.284087, 0.289581, 0.330101, -0.193403, 0.245395, 0.218645, -0.73599, -0.912869, -0.182828, 0.284823, 0.326617, 0.407737, 0.394512, 0.090069, 0.047323, -1.010498, 0.839616, -0.74772, 0.328005, 0.280244, 0.405607, 0.32145, 0.205409, -0.072212, -0.699436, -1.203851, -0.935923, -0.821348, 0.519205, 0.378571, 0.399459, 0.41711, 0.338101, 0.566774, 0.449143, 0.283641, -0.037395, -0.979301, 0.319013, 0.323018, 0.365793, 0.332812, -0.38708, 0.316315, -0.116895, -0.495765, -0.122318, 0.003234, -0.427153, -0.116078, -0.266904, 0.029815, -0.222298, 0.330246, -0.425695, -0.074935, -0.213274, -0.632257, 0.468878, 0.516705, 0.441777, 0.16458, 0.475288, 0.438078], "n_basis": 2596, "n_scf_steps": 16, "nl_energy": 45.726415772757264, "num_atoms": 103, "num_ecp_electrons": 0, "num_electrons": 448, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_300K/4pzr_ABS01_state0_-2_1_ZINC000768380618_ligstate0_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "898663673422507920108202834456009879150455120307291218110002622309317849562049194701387768741011381352781293577607431976323653874410686138153793474671870", "id": "MD_8986636734225079201082028"}
|
PO_1001827123500452339934287
|
10018271235004523399342870172916051699709461351142355197111030218155597930222067143672742238188197246871588548276910701482328933832925949499696750217185197
| 2025-06-18T14:10:36
|
DS_lcjsp7ctc1hy_0
| 1
|
ORCA
|
ωB97M-V
| -50,663.381721
|
[
[
0.29413756619191017,
0.2651599972568141,
0.18199755641060014
],
[
-0.24968113230950603,
-0.7703888512439778,
0.14011772804389871
],
[
0.4485297515277238,
0.08763024714537042,
-0.4171411561329564
],
[
0.1686483877939114,
0.3517950217157154,
0.41621226791303395
],
[
-0.40667342304568266,
0.1304836495082959,
0.16761362153784964
],
[
-0.1698073897640637,
-0.17301694950358315,
-0.44975925315185716
],
[
-1.1698787143612546,
-0.18383630668562156,
2.6888145853201264
],
[
0.8053545198917604,
0.9292799018074706,
-0.4005644814753336
],
[
1.2554531072643476,
-0.05360282553372084,
-0.5471913176156795
],
[
-0.5979083367442826,
-0.3860812505910314,
-1.12020659163593
],
[
-0.3665491954715174,
0.7171094705122562,
-0.7663132410505206
],
[
0.268253291702642,
-0.19442092213139192,
0.3564515470010939
],
[
-0.01162082151971063,
-0.33756267909674764,
0.2505334016494637
],
[
-0.3719754062571062,
-0.1698090352702106,
0.19238414547600505
],
[
-0.03304268902686687,
-0.9805022970114388,
-1.2203672652457747
],
[
-0.30500839686310616,
0.32347339266842556,
0.014466158758028194
],
[
0.05247765928371403,
0.2018156724893385,
0.29434371725887587
],
[
-0.14341388254439852,
0.40446412535520726,
0.2246381742599052
],
[
0.5478014404417081,
-0.17371109598723758,
0.4622564095389238
],
[
-0.03656273520747864,
0.26741542054146966,
-0.05064168580031551
],
[
-0.20863233596905387,
-0.4822967717916271,
-0.11382521376399925
],
[
-0.420157574588484,
0.08545169985101511,
-0.2728125778591524
],
[
-0.2782312810229459,
0.0733343468514788,
0.0579390941852598
],
[
0.31364571005022707,
-0.01507556167511748,
0.1689767176922841
],
[
-0.07214459448520635,
0.09309085929384274,
0.002764810281253873
],
[
0.5026401128636276,
-0.4191822008199117,
-0.5880627078246695
],
[
-0.10818447011450898,
0.10259113761087614,
0.9719427339897588
],
[
0.04072751126527084,
-0.3493274824043116,
-0.04048644461475067
],
[
-0.0110121899336277,
0.511957328621819,
-0.2990058989716343
],
[
-0.11016098010726577,
-0.27146300570836274,
0.08140046371735868
],
[
0.5422208606107136,
-0.31611216949822196,
-0.10947500973227876
],
[
-0.0031056357419295784,
0.8654181167788634,
0.24147005663649806
],
[
0.271997949472305,
0.16750342404807472,
-0.29080490202377607
],
[
-0.3603734566360177,
-0.10240236720258697,
-0.25730321962605956
],
[
0.04692613292062574,
0.007704671156300896,
0.3151729968648814
],
[
-0.2547361786148357,
-0.23734682960891498,
-0.07306659214813867
],
[
-0.22050918796080798,
0.03784509871658104,
-0.12365279353806355
],
[
0.040950940146778976,
0.17481697896208542,
-0.1490752464427921
],
[
0.2892693362563202,
0.12005453439340717,
0.1488704837716378
],
[
-0.0839252357894342,
-0.008178679770740946,
-0.24331235503414875
],
[
0.20173421993506715,
-0.14958123958296243,
0.07845223092279308
],
[
-0.1702202575407332,
0.08592365158277153,
0.20522331003129046
],
[
-0.09567327550312667,
-0.09021662285382033,
-0.403858681937284
],
[
-0.18152200513414737,
-0.12496271927512645,
0.27070370746570466
],
[
0.3499423360605125,
-0.015240780776679197,
0.004180819742724438
]
] | null | null | null | null | null | null | null | 2.93805
| 0.610436
| null |
CO_6156592320729990097265641
|
6156592320729990097265641815040162384616343295966667072916871163318370927681767899141486797255351069420444869455160151096714550919982819210602503090821216
|
2293441724132291322285527194407059489502851656672340627391801308804371007637365624305115010597002710990136602945091133927060219512880429647410306643873780
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.005179,
2.035014,
-0.476706
],
[
-1.917027,
2.805913,
-0.304233
],
[
-3.807238,
1.994632,
0.277321
],
[
-3.182897,
1.454729,
-1.394271
],
[
-1.114129,
2.843636,
-1.049177
],
[
-1.763377,
3.39261,
0.610507
],
[
0.253888,
-1.626738,
0.512002
],
[
0.13962,
-2.49274,
-1.889844
],
[
-0.359008,
-1.139744,
-1.889114
],
[
1.90372,
-1.079475,
-1.320188
],
[
1.534548,
-2.453341,
-1.53316
],
[
-1.339435,
-0.803771,
-2.235937
],
[
0.698497,
0.823164,
-1.560454
],
[
2.918437,
-0.705275,
-1.178233
],
[
0.733144,
-0.265897,
-1.52502
],
[
2.213578,
-3.31029,
-1.48698
],
[
-0.405346,
-3.378134,
-2.21567
],
[
1.85966,
0.408541,
1.43941
],
[
2.5413,
0.768156,
3.14296
],
[
1.825701,
2.366669,
3.687499
],
[
1.764723,
-0.446794,
4.281638
],
[
2.705216,
-0.968574,
5.1946
],
[
2.389374,
-2.051915,
6.009088
],
[
1.122491,
-2.630815,
5.922069
],
[
0.16422,
-2.106818,
5.060915
],
[
0.440497,
-0.984561,
4.268568
],
[
-0.868781,
-0.425578,
3.078555
],
[
-2.387881,
-1.302495,
3.57424
],
[
-1.318751,
1.243881,
3.673023
],
[
2.383222,
1.09538,
0.761259
],
[
0.758768,
0.616711,
1.323991
],
[
2.224771,
-0.626607,
1.177833
],
[
0.986047,
2.223226,
4.376831
],
[
2.633734,
2.889789,
4.223993
],
[
1.52699,
2.972543,
2.820903
],
[
3.699674,
-0.518413,
5.239054
],
[
3.139195,
-2.444245,
6.693291
],
[
0.879407,
-3.495385,
6.5369
],
[
-0.81379,
-2.584905,
5.005176
],
[
-2.504871,
-1.286098,
4.664313
],
[
-3.238012,
-0.786699,
3.110322
],
[
-2.370432,
-2.338648,
3.218143
],
[
-1.07812,
1.343933,
4.74304
],
[
-0.803331,
2.021559,
3.096558
],
[
-2.401519,
1.377168,
3.534384
]
] |
[
false,
false,
false
] |
C17H25P2Pr
|
C17H25P2Pr
|
A25B17C2D
|
[
"C",
"H",
"P",
"Pr"
] |
[
0.37777777777777777,
0.5555555555555556,
0.044444444444444446,
0.022222222222222223
] |
[
6,
6,
1,
1,
1,
1,
59,
6,
6,
6,
6,
1,
1,
1,
6,
1,
1,
6,
15,
6,
6,
6,
6,
6,
6,
6,
15,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 45
| 4
| 0
|
[
0,
0,
0
] |
[
"OMol25_validation_data0070_28819"
] | null |
data/MD/5217/MD_2141089194937575416995217.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": 2, "composition": "C17H25P2Pr1", "data_id": "metal_complexes", "homo_energy": [-14.638092997948114, -14.640732502392478], "homo_lumo_gap": [6.729620666300239, 7.048238785259554], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [94.000006777461, 92.000006679314, 186.000013456775], "lowdin_charges": [-0.072942, -0.078483, 0.057274, 0.051234, 0.0446, 0.051744, 1.385001, -0.151577, -0.158868, -0.179594, -0.150918, 0.139864, 0.137113, 0.145732, -0.179467, 0.145033, 0.142378, -0.380896, 0.980555, -0.264444, -0.395726, -0.094707, -0.037629, -0.042928, -0.094954, -0.359889, 0.839917, -0.264225, -0.228377, 0.078357, -0.005908, 0.018053, 0.024233, 0.053422, 0.05179, 0.107094, 0.125335, 0.12405, 0.094498, 0.07236, 0.061157, 0.04768, 0.075547, 0.027237, 0.060272], "lowdin_spins": [-1.8e-05, 1e-05, -3e-06, -4e-06, 2e-06, -0.0, 2.051353, -0.009412, -0.002569, -0.007862, -0.003435, 0.000443, -0.00042, -6.8e-05, -0.011945, 0.00031, -0.000442, -0.002784, -0.001511, -0.000389, -0.000242, -4e-05, -9.3e-05, 4e-06, -2.3e-05, -0.000111, -0.006334, -0.001084, -0.001378, 1.8e-05, -0.000685, -0.000594, -2.8e-05, -3.3e-05, 2e-06, -3.4e-05, -4e-06, 0.0, -1.6e-05, -0.000248, 5e-06, -2.4e-05, -0.000228, -7e-05, -1.8e-05], "mulliken_charges": [-0.533811, -0.480319, 0.256451, 0.27088, 0.261181, 0.252949, 0.930385, -0.553832, -0.510804, -0.599457, -0.599234, 0.513788, 0.55997, 0.60113, -0.195724, 0.539666, 0.573861, -0.272156, -0.076239, -0.991799, 0.105656, -0.605792, -0.721653, -0.828445, -0.53369, 0.937741, 0.841505, -1.439241, -1.195366, 0.445017, 0.037649, 0.045526, 0.286843, 0.34654, 0.373706, 0.418213, 0.419172, 0.423121, 0.351801, 0.444798, 0.403171, 0.461149, 0.405323, 0.149748, 0.480624], "mulliken_spins": [0.000212, -0.000116, 2.7e-05, -0.000108, 4.6e-05, -7e-06, 2.049788, -0.019847, 0.002134, -0.003359, 0.001236, -0.000205, -0.000151, -0.001001, -0.016553, -0.000182, -0.000776, -0.004756, -0.001864, -0.00035, -0.001614, 0.000563, -9.8e-05, 8e-05, 0.000979, -0.000966, -0.003866, -0.001758, -0.000739, 0.001702, 0.001099, 0.001147, -4e-06, -6.4e-05, -3.4e-05, -8.9e-05, -8e-06, -1.8e-05, -8.6e-05, -0.000276, -1.9e-05, 0.000206, -0.000276, -5e-06, -2.6e-05], "n_basis": 1045, "n_scf_steps": 207, "nbo_charges": [-0.39177, -0.39851, 0.21015, 0.20144, 0.19423, 0.206, 1.79377, -0.33132, -0.34898, -0.33492, -0.34749, 0.28986, 0.28609, 0.28593, -0.3511, 0.28642, 0.28909, -0.93715, 0.87424, -0.94577, -0.36702, -0.1679, -0.16785, -0.19395, -0.15262, -0.35891, 0.75178, -0.92614, -0.9152, 0.2954, 0.21351, 0.18592, 0.2424, 0.27649, 0.24446, 0.24524, 0.24964, 0.2455, 0.21457, 0.26932, 0.26767, 0.2366, 0.26619, 0.24965, 0.26503], "nbo_spins": [-3e-05, 2e-05, 0.0, 1e-05, 0.0, 0.0, 2.0362, -0.0116, 0.00292, -0.0056, 0.00029, 0.00062, 0.00055, 0.00045, -0.01362, 0.00058, 0.00044, -0.00256, -0.00152, -0.00035, -8e-05, 8e-05, -0.00015, 6e-05, -9e-05, 0.00035, -0.00666, -0.00023, -0.0007, 0.00023, 0.00024, 0.00084, -2e-05, -1e-05, 0.0, 0.0, 0.0, 0.0, 0.0, -0.00037, 3e-05, -1e-05, -0.0003, -4e-05, 1e-05], "nl_energy": 18.81101269069902, "num_atoms": 45, "num_ecp_electrons": 28, "num_electrons": 186, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 2.005572, "s_squared_dev": 0.005572, "source": "tm_react/MOR13_Pr3_Charge2_UHF2_swaplig_0_newlig_CPCc1ccccc1PCC19_rev_step22_2_3/orca.tar.zst", "spin": 3, "unrestricted": true, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "your system is open-shell and RHF/RKS was chosenWILL SWITCH to UHF/UKS", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "21410891949375754169952174146693905442875670102705705023724173939367747084792932659618369474983962328627474623927829991118786169285911020364926108101875", "id": "MD_2141089194937575416995217"}
|
PO_1001843130099336462136771
|
1001843130099336462136771246834751734648625466425504002633891373363249451431702493978658335745132358096476691495166914359985718313590591236418162581398779
| 2025-06-18T14:10:32
|
DS_lcjsp7ctc1hy_0
| 1
|
ORCA
|
ωB97M-V
| -77,239.35968
|
[
[
0.5061877212721998,
-0.0046884069669745725,
0.344086648170584
],
[
-0.05661543875628374,
-0.039155127297778126,
-0.7902891912079939
],
[
0.009861826870746559,
-0.134018659510431,
0.1102354392604128
],
[
-0.329831988374499,
0.858436131353452,
0.32818812773375045
],
[
-0.3604211248922106,
-0.09882555105990731,
-0.0919469239893479
],
[
0.5651654383685533,
-0.4112338404876691,
0.4806758453928011
],
[
-0.39350875680571457,
0.2792742233876751,
-0.36055374240323695
],
[
0.42213264476336226,
-0.15496662124728136,
-0.40671337799181195
],
[
0.09708403991375401,
0.026936781358476106,
0.04687131699710728
],
[
0.051649301204953486,
-0.683955812664608,
0.18242240552890168
],
[
-0.2543877941102977,
0.38252546607379173,
-0.2456181205224859
],
[
1.039204803204724,
-0.512790571796953,
0.2148777517054611
],
[
-0.7461032888205527,
0.5834476287253659,
-0.25084969878413715
],
[
0.2556612616017935,
0.008299830160806118,
-0.06100456929279171
],
[
0.32884802712072264,
-0.06832306072524309,
-0.03845820402250084
],
[
-0.04517310323144417,
0.09210216720989405,
-0.04401764938392107
],
[
-0.12076534162679887,
-0.03264432227311692,
-0.06283632616668881
],
[
-0.2845076528437417,
-0.16984683048952212,
0.023882927638106646
],
[
0.02620977617395089,
0.16331915902685523,
0.09564792442405107
],
[
0.19352946917631134,
-0.08311497827828948,
0.10434031064502593
],
[
0.2924998247771455,
0.09106020186443965,
-0.10278700426442375
],
[
-0.03167630186013862,
-0.003941861396954974,
-0.019068793717095845
],
[
-0.20447244500763526,
-0.029268772101029402,
0.020054863275622902
],
[
-0.10253873852451094,
0.11259674058120768,
-0.13169109106564747
],
[
0.14339367367203196,
-0.06078828807860915,
0.0017286042073135972
],
[
0.029957313579370946,
-0.10085955092367128,
0.1697561219631745
],
[
-0.21510442017719594,
-0.011897523662724507,
0.2590214365758209
],
[
-0.08669729658214782,
0.07539986844236922,
0.04696161414691817
],
[
0.06394452313455577,
0.16983587758923185,
-0.05440228441077655
],
[
0.026659359306522967,
0.07918535533330204,
-0.174761031753091
],
[
0.12402092411636428,
-0.0720777972200558,
0.02692706258779601
],
[
-0.010214068030316352,
-0.02678194951446667,
0.15228377774096974
],
[
-0.31398915803632443,
0.0023087993902954906,
0.16997358588490016
],
[
-0.25249196534080587,
0.03470043362572978,
-0.16003262045290131
],
[
-0.033927971333896585,
-0.06489223183103332,
0.13878826192134144
],
[
0.25110526645757686,
-0.0810838066282155,
0.005153468141740879
],
[
0.046540570261581315,
-0.04253129453467072,
-0.02581459758836055
],
[
-0.14688723748809213,
-0.009762942235731566,
0.0889343621888521
],
[
-0.15673034672641775,
-0.14217553632472557,
0.045361410841129504
],
[
-0.3018561213063255,
0.10716677598472125,
0.04994193431134825
],
[
-0.051675886413639245,
0.01642513382590715,
-0.03041080478904189
],
[
-0.0007413519412434595,
-0.05643484445666197,
0.022186513644791687
],
[
0.05667683670438977,
0.06625620216060832,
0.0027471210901747474
],
[
-0.014217635907779903,
-0.03569611911080276,
-0.02173651913568289
],
[
0.03361259979643067,
-0.013332970665555274,
0.00824223744566478
],
[
-0.01962317502239832,
0.03964127152005153,
-0.001266936888975262
],
[
0.055954819460372326,
0.0026333240557035137,
0.006643936756358461
],
[
-0.03168118695651222,
-0.014997965775877949,
0.018361740294601737
],
[
0.038187621105470734,
-0.0059352378277174565,
0.007999782399333164
],
[
-0.009167320432622528,
0.036092377559802005,
-0.00563920098747756
],
[
-0.00998385143595227,
0.007306098714282581,
-0.03545890911531437
],
[
0.024990301852900146,
-0.019729670123342705,
-0.02854588068187143
],
[
-0.013319498083977567,
0.059404468831137223,
0.0008720668357874614
],
[
-0.028641422882525542,
-0.04576060034795291,
-0.03131974124693322
],
[
0.0875271973229211,
-0.019675779797031882,
0.1155848254777684
],
[
-0.08007680828838261,
0.0872938439824645,
-0.18793289708245178
],
[
0.03050331308773767,
-0.0762011270917731,
0.01757128027928687
],
[
-0.0045180970807709,
0.04252229567292988,
0.015836505423922412
],
[
0.02270433386039283,
-0.041932587407536255,
0.016114647384814825
],
[
-0.016217388674861607,
0.008065448379007708,
-0.008762063121882449
],
[
0.012599177768174116,
-0.03575761990304298,
0.0027800826351797453
],
[
0.013263756563251485,
0.02430083477735098,
0.0237789007963826
],
[
-0.007761903916972601,
0.0479829592434693,
-0.011534535291132802
],
[
-0.005127037199256373,
-0.01792670960701627,
-0.020584767676990308
],
[
-0.3402945792550636,
0.10928572510331871,
0.09986273415312232
],
[
-0.020787010666857165,
-0.026142413266062366,
-0.00702584844863946
],
[
0.0018955202370892976,
-0.0050124174117116916,
0.05444290784377802
],
[
-0.008424322985232172,
0.0030660407502699086,
-0.02331569081603155
],
[
-0.001080891850241903,
-0.027171883049213787,
-0.05260410614668952
],
[
-0.06009614705557128,
0.05084727122454326,
0.030738723310877885
],
[
0.016937657568597966,
-0.09982622448548807,
0.1589671038007195
],
[
-0.06257494779966791,
-0.009876533581934435,
-0.15903714065609673
],
[
0.05877758241123717,
-0.015013598084273452,
-0.06979923400520953
],
[
0.006318846448212442,
0.010846559455529262,
0.003764455265492817
],
[
0.029543468783426754,
0.015123075665109086,
0.019406482431679032
],
[
0.04193227887513371,
-0.060374906081268775,
0.005251067225078612
],
[
0.0500070346482848,
0.021608478188627593,
0.028085447493143265
],
[
-0.03383196633463866,
0.0485793009555176,
-0.023076629626127908
],
[
-0.0019098155717404512,
-0.05949718281810137,
0.03709320525158403
],
[
0.037094130848791665,
0.03094225185242201,
-0.038084262750618866
],
[
-0.03020758477990031,
-0.0084765678053961,
-0.0362582651482359
],
[
0.027141029808959494,
-0.01580410952165541,
0.005537899515309312
],
[
-0.09598838993025714,
-0.07844312921691805,
-0.0018824076099812248
],
[
0.41052149059226467,
0.01117776898965905,
-0.05766537452213717
],
[
-0.032306530714399546,
-0.0022135142999768296,
-0.01670975496725296
],
[
0.008407765079629037,
-0.032306427870265365,
0.02244794343387969
],
[
-0.007406937387847012,
0.002535262173761967,
0.058302493933388225
],
[
-0.016452078989062556,
0.01713558110482923,
0.01079272055128553
],
[
0.011995739810867325,
0.03958182761049494,
0.011508052926581207
],
[
-0.014182823168359648,
0.023667469176997535,
-0.08009382899258957
],
[
-0.024742036112987306,
0.03848684611387024,
0.004759935062297431
],
[
0.02320410493044521,
0.0016461232117004664,
-0.014433094368889017
],
[
0.013026597989830191,
-0.0630066360528925,
0.006793060750920855
],
[
0.017895136457822716,
0.04121452966268479,
0.03974010473299943
],
[
-0.028696444494312356,
-0.026019360259514845,
-0.02818299515441391
],
[
0.021485476604147163,
0.0007196518289312766,
0.004395095496290471
],
[
-0.009034651499529088,
-0.021769223570352436,
0.008529532534499295
],
[
-0.06685835456623786,
-0.01001593880581673,
0.0631389964535834
],
[
-0.016014271509854204,
0.03660392428321811,
0.00010479817273039955
],
[
-0.014316674808996168,
-0.023610596370795458,
-0.02629169152682603
]
] | null | null | null | null | null | null | null | 1.17859
| 0.185047
| null |
CO_8189022025021608131343269
|
8189022025021608131343269559532155405257897594190639520144942223246348281199817289867177059748759260192033385176425819566302226196273883126074942642085243
|
3720035422966190051146100527462999020275611271018852030002766333412557568172682648632483009619161246021763433733893783293077800965485871364807397912393087
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.303302,
-2.317453,
1.093944
],
[
0.10938,
-1.05713,
1.869893
],
[
-0.679001,
-0.975159,
3.064549
],
[
0.013513,
0.660944,
0.731951
],
[
1.124137,
2.070795,
1.714444
],
[
0.590286,
0.35757,
-1.196697
],
[
2.083815,
0.040539,
-1.491872
],
[
2.982223,
0.013472,
-0.281956
],
[
4.216884,
-0.617387,
-0.645127
],
[
-1.89926,
1.382858,
0.636379
],
[
-2.917626,
0.611378,
1.498686
],
[
-4.384488,
0.755644,
1.026834
],
[
-4.610277,
-0.107183,
-0.217816
],
[
-6.071927,
-0.60205,
-0.438348
],
[
-7.067498,
-0.003613,
0.4545
],
[
-1.375919,
-2.503583,
1.154162
],
[
-0.016863,
-2.19619,
0.046252
],
[
0.236472,
-3.198138,
1.461747
],
[
1.130071,
-1.246443,
2.227576
],
[
1.82703,
2.63788,
1.093565
],
[
1.629702,
1.625166,
2.57779
],
[
0.429092,
2.809787,
2.133834
],
[
0.316948,
1.254817,
-1.750733
],
[
-0.018607,
-0.474186,
-1.569706
],
[
2.467655,
0.803742,
-2.177822
],
[
2.194857,
-0.908629,
-2.025285
],
[
3.270645,
1.013607,
0.036876
],
[
2.58655,
-0.573521,
0.54517
],
[
-2.232816,
1.315387,
-0.408332
],
[
-1.937652,
2.437137,
0.937172
],
[
-2.851778,
0.95001,
2.536724
],
[
-2.679367,
-0.456824,
1.503991
],
[
-4.548152,
1.806082,
0.778427
],
[
-5.031761,
0.466217,
1.856539
],
[
-3.919443,
-0.953812,
-0.23277
],
[
-4.36644,
0.497909,
-1.089911
],
[
-6.362493,
-0.377115,
-1.467125
],
[
-6.076229,
-1.696003,
-0.363502
],
[
-7.832779,
0.411167,
-0.049664
],
[
-7.40638,
-0.670458,
1.12817
],
[
-7.048786,
-5.3143,
3.059438
],
[
-7.969986,
-4.432297,
2.683486
],
[
-7.788304,
-2.980296,
2.93025
],
[
-8.62979,
-2.175847,
2.586487
],
[
-6.539842,
-2.547952,
3.605897
],
[
-5.616569,
-3.430263,
3.980663
],
[
-5.799124,
-4.883309,
3.738123
],
[
-4.963975,
-5.69259,
4.078241
],
[
-7.159393,
-6.378131,
2.891775
],
[
-8.886598,
-4.723299,
2.186212
],
[
-6.426106,
-1.483285,
3.76882
],
[
-4.697771,
-3.136454,
4.472024
],
[
-5.319393,
-2.99566,
-5.528141
],
[
-5.267322,
-1.74266,
-5.085422
],
[
-4.481677,
-1.387187,
-3.875701
],
[
-4.432318,
-0.250977,
-3.464357
],
[
-3.756119,
-2.481724,
-3.181706
],
[
-3.809792,
-3.734791,
-3.626683
],
[
-4.594297,
-4.090055,
-4.833716
],
[
-4.644932,
-5.231384,
-5.243466
],
[
-5.885397,
-3.279373,
-6.406461
],
[
-5.787342,
-0.92926,
-5.575513
],
[
-3.18931,
-2.196622,
-2.30362
],
[
-3.289294,
-4.547606,
-3.136543
],
[
2.431919,
5.471484,
-1.541465
],
[
2.681797,
6.61806,
-0.915148
],
[
1.717038,
7.187047,
0.05763
],
[
1.94418,
8.23712,
0.626774
],
[
0.467779,
6.427922,
0.314216
],
[
0.215694,
5.278715,
-0.307697
],
[
1.179815,
4.718238,
-1.287365
],
[
0.967233,
3.669076,
-1.851418
],
[
3.105771,
5.029964,
-2.253819
],
[
3.589615,
7.182994,
-1.082186
],
[
-0.215637,
6.860247,
1.033914
],
[
-0.684002,
4.700895,
-0.133327
],
[
7.122169,
5.399717,
-0.694723
],
[
8.023072,
4.761999,
0.046324
],
[
7.985529,
3.284741,
0.204609
],
[
8.810411,
2.7102,
0.880627
],
[
6.903247,
2.547066,
-0.494907
],
[
6.003445,
3.186169,
-1.239137
],
[
6.045983,
4.660652,
-1.397836
],
[
5.224117,
5.245331,
-2.074852
],
[
7.129183,
6.474901,
-0.822685
],
[
8.819312,
5.279167,
0.566412
],
[
6.889652,
1.472402,
-0.36231
],
[
5.204363,
2.667816,
-1.755325
],
[
6.907485,
-3.68699,
-0.37776
],
[
6.92973,
-2.462978,
0.144263
],
[
7.657036,
-2.180149,
1.406862
],
[
7.683187,
-1.06883,
1.887911
],
[
8.358087,
-3.314309,
2.06338
],
[
8.334322,
-4.536289,
1.539645
],
[
7.607247,
-4.818329,
0.275989
],
[
7.591902,
-5.934662,
-0.199937
],
[
6.381812,
-3.914838,
-1.296079
],
[
6.419636,
-1.626095,
-0.317459
],
[
8.882138,
-3.085191,
2.982662
],
[
8.837362,
-5.376941,
2.000635
]
] |
[
false,
false,
false
] |
C41H45AlF2NO10
|
AlC41F2H45NO10
|
A45B41C10D2EF
|
[
"Al",
"C",
"F",
"H",
"N",
"O"
] |
[
0.01,
0.41,
0.02,
0.45,
0.01,
0.1
] |
[
6,
6,
9,
13,
6,
6,
6,
6,
9,
6,
6,
6,
6,
6,
7,
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,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1
] | 100
| 6
| 0
|
[
0,
0,
0
] |
[
"OMol25_validation_data0063_20059"
] | null |
data/MD/5250/MD_2734361062808519991125250.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": -1, "composition": "Al1C41F2H45N1O10", "data_id": "elytes", "homo_energy": [-4.808850560998228], "homo_lumo_gap": [4.795870729864604], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [204.999943582486, 204.999943582486, 409.999887164972], "lowdin_charges": [-0.119597, -0.371846, -0.144989, 0.342261, -0.176645, -0.216453, -0.254833, -0.194605, -0.124837, -0.21624, -0.301314, -0.225477, -0.205698, -0.265826, 0.003075, 0.057557, 0.045629, 0.05702, 0.070569, -0.03133, -0.013534, -0.020195, 0.025928, 0.03314, 0.092073, 0.097706, 0.100444, 0.09697, 0.04205, 0.036038, 0.097165, 0.068611, 0.10606, 0.08132, 0.091886, 0.081101, 0.087422, 0.094799, 0.057346, 0.026757, 0.017812, 0.016568, -0.387357, 0.091015, 0.02449, 0.030692, -0.385481, 0.107865, 0.119335, 0.119228, 0.124229, 0.127506, 0.013116, 0.021715, -0.377377, 0.111856, 0.034537, 0.020392, -0.391634, 0.093029, 0.117418, 0.11968, 0.121392, 0.121774, 0.018194, 0.015336, -0.38965, 0.081785, 0.017492, 0.032183, -0.372436, 0.115742, 0.095648, 0.112301, 0.11832, 0.122627, 0.020604, 0.019312, -0.381899, 0.110009, 0.035158, 0.034771, -0.364087, 0.075409, 0.120058, 0.119294, 0.119605, 0.124471, 0.022711, 0.028708, -0.380928, 0.111761, 0.017594, 0.012615, -0.391246, 0.093859, 0.12285, 0.103999, 0.119061, 0.117458], "mulliken_charges": [-1.283409, 0.369905, -0.401533, -0.723808, -1.081006, -0.429076, -0.8506, 0.357989, -0.322992, -0.517549, -0.468341, -0.7015, 0.023136, -0.508245, -0.446663, 0.272418, 0.292, 0.334923, 0.443517, 0.142382, 0.409408, 0.297765, 0.579995, 0.353148, 0.146774, 0.262041, -0.008585, -0.052406, 0.260835, 0.308489, 0.367692, 0.145546, 0.194684, 0.349383, -0.098043, 0.256674, 0.233391, 0.243964, 0.219107, 0.0607, -0.358818, -0.470482, 0.460028, -0.576875, -0.088328, -0.405672, 0.378356, -0.550496, 0.402443, 0.414688, 0.355048, 0.441221, -0.384778, -0.365136, 0.269722, -0.517291, -0.221334, -0.394736, 0.356231, -0.568916, 0.393604, 0.420722, 0.558276, 0.436466, -0.411146, -0.436867, 0.392493, -0.596357, -0.413147, -0.181615, 0.24305, -0.511783, 0.651811, 0.466381, 0.421842, 0.389856, -0.407261, -0.421237, 0.265663, -0.547581, -0.425355, -0.392938, 0.488951, -0.545726, 0.41993, 0.39783, 0.576105, 0.555469, -0.409854, -0.078847, 0.424506, -0.529972, -0.399795, -0.363348, 0.368434, -0.561713, 0.434274, 0.313591, 0.408589, 0.399709], "n_basis": 2482, "n_scf_steps": 14, "nl_energy": 42.52363700734714, "num_atoms": 100, "num_ecp_electrons": 0, "num_electrons": 410, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/tetrahydroaluminate_mol1483_solv9_-1_1/step3/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "2734361062808519991125250814430551096366757006754429462014985003682249884039370347602469405648022503634326945689039184970122330326372981980200492019270130", "id": "MD_2734361062808519991125250"}
|
PO_1001807579683759543067054
|
1001807579683759543067054776788683111713065537992175838850613990724834237366528499767065892309943924022840148394402926458552269536203995388073829308241501
| 2025-06-18T14:10:37
|
DS_lcjsp7ctc1hy_0
| 1
|
ORCA
|
ωB97M-V
| -108,554.243976
|
[
[
1.807823449789112,
-1.3942382324395965,
0.33801262218378936
],
[
-2.9031798132828963,
1.7238059113892505,
0.47188159205691993
],
[
1.370483808547149,
-0.5785478770626495,
-0.5649944085734103
],
[
-0.02314414680021771,
0.27118105851450564,
-0.20151603610440225
],
[
-0.3166007305576487,
0.41788266234040106,
0.36531398599793696
],
[
-0.5328160730722673,
-0.09757470927793138,
-0.4202211836854749
],
[
-0.3040954494839817,
0.28920716697720783,
-0.8544407395846559
],
[
1.569487105343175,
0.3199937642325469,
2.2600347127881117
],
[
-0.36445868275602095,
1.1318979128096218,
-0.7601496378228543
],
[
0.0031446650908512537,
-0.503424042276422,
0.5109181914900545
],
[
-0.2116721514651076,
0.2549896379835247,
-2.5472358020839856
],
[
-0.6558333412831596,
-0.7697379507187466,
0.6105741060893389
],
[
0.22953484059859625,
-0.4663584506748656,
-0.17722661702594536
],
[
0.18899291157345496,
-0.04858223201334176,
0.24865387367523953
],
[
-0.13009834395958694,
0.2853751431155581,
0.10944091690179779
],
[
0.0057573174755843936,
0.41306811704285357,
0.19193420238896333
],
[
0.17403104408867454,
0.07693671976150242,
0.23728753996555962
],
[
0.1052100634877943,
0.6549876539677896,
0.3048461602414357
],
[
0.06959220876310326,
-0.24131368213047594,
0.39195971845668093
],
[
0.07657902786282104,
-0.3399793619837989,
-0.07668387745761852
],
[
0.21143350165174069,
-1.6630816437841691,
-1.1284252263528003
],
[
-1.4434202514434815,
0.44516366301598087,
-1.33541221044116
],
[
-0.6014420097726734,
-2.5314512329478247,
1.685052801811986
],
[
0.3652282654120971,
-0.1540914176654014,
-0.6293999305394322
],
[
0.8970814602780952,
-1.6531664408077824,
1.9762167327081877
],
[
-2.726382467673022,
0.7570917731812518,
-0.3480782347064154
],
[
-0.2286945011782036,
1.004673085381118,
-0.04550174166221943
],
[
1.5330661407746646,
-0.10672099808511389,
-0.7055657306711143
],
[
2.075053956577324,
1.0295362204621032,
-0.2825393189596523
],
[
-1.173736654944718,
0.5531312862735693,
0.5091963235735297
],
[
-0.8046730746586773,
-0.5883699546755352,
-0.3454705702621901
],
[
0.7236033576768446,
-1.7922645721054111,
-0.5239189756022054
],
[
0.3188383618070909,
0.1529730905503176,
0.01509335371033079
],
[
-0.10393093956891859,
0.17165421330361832,
0.12989903202754424
],
[
0.05354019345600463,
0.1507206497455533,
0.0365677745700535
],
[
0.9853628136369652,
-0.332550313107103,
0.26224688573407134
],
[
-0.09543246596294194,
-0.22540338604027868,
0.297266084753695
],
[
0.5821709730657106,
0.002601750906509959,
0.10580172579173737
],
[
-0.15351255945616382,
-0.042810670625173304,
-0.30846951335483225
],
[
-0.6045659517704872,
0.04734537703361443,
0.15932680116001738
],
[
-0.15805852729729777,
0.7931499036443715,
0.5330451069590884
],
[
-0.20250220850706346,
-0.03352173700388179,
-0.3428090154916539
],
[
-0.026504990261117346,
2.3158978467028617,
0.2849326562282445
],
[
0.8033519903330558,
0.13711251959899687,
-1.2610915369208187
],
[
0.19404225002933762,
-0.733960121943337,
-0.21845122541377984
],
[
-0.4391149366861947,
0.4079346006631438,
0.8341268119350311
],
[
-0.23523641655345454,
0.15366811120911256,
-0.007848807210355514
],
[
0.45506837589068094,
-0.8935028957851345,
0.43885453533844854
],
[
-1.9352288715172377,
2.6255290873974015,
0.7305623060161993
],
[
3.0916226630046846,
-2.585657907815389,
0.9507321597562775
],
[
-0.056407436494902735,
-0.5962199960155009,
-0.09541853058276044
],
[
-0.21363544598662218,
0.26755194612959493,
-0.9394645564154113
],
[
-0.025060133020009017,
0.3284143848289486,
-0.21667459299580377
],
[
-0.6632557567132008,
0.6686559993549089,
0.21292988380407368
],
[
-0.8314900426008326,
-1.4562594159987672,
1.085595735251072
],
[
-2.4677480335741246,
2.142554469917388,
4.156460492478872
],
[
0.571892524607397,
-0.17788636214671621,
-2.01285115027719
],
[
-1.3083082559425727,
2.422288817961389,
1.402898068492103
],
[
1.661734694158801,
-0.851332635583506,
-0.9184783366606454
],
[
1.2624860005361782,
2.7093965247834264,
-1.0307155341487564
],
[
-1.7638077030216734,
-3.2059484705918098,
0.30742256006887003
],
[
0.032196590334960105,
-0.06746575202271061,
-1.237771783761487
],
[
0.24564537421804383,
-0.7082093391402359,
0.06785131468175502
],
[
-0.33127576575219836,
0.40622204014076246,
-0.3252011741226657
],
[
0.9524108845585129,
0.26130941002894476,
0.16043782634157433
],
[
-0.4689768109090458,
0.8844934925205468,
-2.2938689416937024
],
[
2.572309201997304,
-0.14473393842867827,
-1.8955413715588714
],
[
4.028110550222429,
-2.913699739768267,
2.2295230693255053
],
[
-3.6729596729863214,
-1.0156481485823063,
-0.14235669626708536
],
[
-0.8775155180163686,
0.4135652655874844,
-0.2600518833782471
],
[
0.9096742617099501,
-0.9776950121027682,
-1.0917393867167073
],
[
0.31690257809146977,
0.22425091467264682,
0.6037074089383445
],
[
-0.07627224381055923,
0.4798330891352552,
0.04690885510608334
],
[
-0.11726365312413842,
0.13680177604756907,
0.20656599162508998
],
[
-0.21427822182525316,
-0.04787461294810965,
0.5451282642840095
],
[
-0.521099915040171,
1.6992123307839533,
-1.1958020696215115
],
[
-0.0384243683023553,
-0.15530708675348742,
-0.6567427919617218
],
[
0.0026316785495566182,
-0.48458022010284707,
0.8695956969313611
],
[
-0.33121596188817215,
-0.17191682580024942,
-0.5530840293939132
],
[
0.19488253802766317,
0.04331609812260564,
0.35284542028017263
],
[
-0.5459979142826437,
0.27159017248027745,
-0.021234896871215252
],
[
-0.4597588911624062,
0.32247184506770427,
0.02758732192923778
],
[
-1.0319138225781659,
0.6722295244852948,
-0.016979515131209617
],
[
-0.9144321398895638,
-1.9248104007702365,
-1.8266898462501397
],
[
-1.1849719138053842,
2.5228396307942487,
3.5837402782795866
],
[
0.855194895620605,
-0.44212276765651826,
-1.3283190505066993
],
[
1.8165576421506315,
0.4123953621391089,
0.9760611787651025
],
[
-0.9852343613133732,
-0.2686320666488305,
0.2559512306381167
],
[
-2.389850338222835,
-0.9892092870994675,
-0.7088410078123752
],
[
0.975917248399316,
0.049483506583236615,
0.18782218537200598
],
[
2.05993149797702,
1.21977863684379,
0.11466863850841731
],
[
0.8463541567360741,
-0.585839731864348,
0.529260494243296
],
[
-0.37468308662182254,
-1.0061641710605407,
-0.4507302046226596
],
[
0.08363526675311096,
0.5432525415427499,
0.12122562054932579
],
[
0.12504124077157364,
0.07438551674694241,
-0.8159522993867058
],
[
-0.03054866735091147,
-0.4568272162734437,
0.015385482473471808
],
[
0.21612160008631276,
-0.018741080883528213,
0.5689400237812628
],
[
0.3896031479660584,
0.17079880721756818,
-0.0457287700884239
],
[
-0.42884276172006613,
-0.4053802609024913,
-0.15266116429134677
],
[
0.34846132910623956,
0.5675484912237274,
0.07448373289508523
],
[
1.2297085979534315,
1.4907773012863257,
-0.32910601163131553
],
[
-0.8815331241181478,
-0.6685046642114617,
-1.1308208261923447
],
[
0.08850833036300745,
0.5001285562627944,
0.02806349027049563
],
[
-0.2147512534204185,
-0.9006293257970029,
0.4865939596721773
],
[
-0.011249965571854084,
-0.4937777767109188,
0.030512106261210137
],
[
-0.173930153993043,
-2.4154429981696333,
-0.5662817086009534
],
[
0.3097699774315505,
2.5819100618775663,
0.3155288889912147
],
[
0.7135717351405653,
-1.554969935894593,
0.5519454934064629
],
[
-1.6427487928138547,
2.8290220962931647,
3.6169579051786958
],
[
1.0482744217098747,
-1.1826886711824325,
-1.0675502406690767
],
[
-1.0441769057158368,
1.640387440070993,
-1.827852293498787
],
[
2.505857698825886,
-1.2603627833860125,
0.5344232183571132
],
[
-0.16800581764354872,
0.6250512691697244,
0.41263781718544046
],
[
-0.508552570715624,
-0.3466430962359872,
-0.050316646914236575
],
[
-0.9531014829195382,
0.318758297648631,
0.35983388488603735
],
[
0.22085710966674219,
-3.6179497854308043,
-2.9938309526036315
],
[
0.7376591169174236,
0.9307622457354878,
-1.3174641606763013
],
[
-0.620370884045216,
0.19649009468904574,
1.8889628436718522
],
[
-0.4739829548285724,
-3.594784966959616,
0.5755516160574214
],
[
-0.30560957224946095,
1.0555887993769586,
-0.14203587399050782
],
[
0.6244222230230067,
0.6398963571401425,
-3.800916236429523
],
[
0.7710176402803602,
0.3180159172660458,
2.6764599709030343
],
[
-0.009141043756339291,
1.0228459010012294,
1.287216209573735
],
[
0.1424393829509668,
0.4551914288972284,
0.19525961604563766
],
[
-1.3579030913010606,
4.159818044927478,
0.9407914000125468
],
[
1.6283921116366624,
-0.91636447832669,
-1.2966889770848748
],
[
-0.5667015697787472,
-0.7273501237512583,
-0.16284941844398368
],
[
-0.848851315158122,
-0.9450353146315912,
0.07087035566270425
],
[
0.8864623406253072,
-0.12608839974580416,
-0.19739548302430787
],
[
0.3671307276282436,
0.21985468789088036,
0.42311537188752846
],
[
-0.14894576567785828,
0.3054559231129946,
-0.05165871144323104
],
[
0.5704354803363882,
-0.4580371775120827,
-0.13268893627753825
],
[
-0.15477491978116806,
-0.5054407643256437,
0.23529724885882258
],
[
-0.42921397762239233,
0.8390290318569679,
0.13830031792671987
],
[
0.14362399311053023,
0.3455974799237694,
-0.27165774107643437
],
[
-0.4356743375992378,
0.12352182153318408,
0.060262548864676066
],
[
-0.4585075865818265,
-0.16749077421957048,
-0.22413691194990723
],
[
0.3060460427549249,
-0.06701246650130803,
-0.07955070911997991
],
[
-0.25649851569816073,
-0.2755397986093631,
0.2852765155908785
],
[
-0.2881828908228325,
-0.02732445232227124,
0.1545153926085624
]
] | null | null | null | null | null | null | null | 5.448495
| 1.496307
| null |
CO_1118017117295710484245671
|
11180171172957104842456716332719707984411720297655530035099136129175206050035141503924266436623173699954975655520508815029777270486611182052026599337834182
|
4947777678684878239355165618264011509885980456804356638767951882241041687280730552556717084898542270429439810064578777670715869822750071441640726388586605
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.59483,
-2.73029,
-11.32761
],
[
-1.15487,
-3.88127,
-10.36201
],
[
-1.93472,
-4.09878,
-9.43153
],
[
-0.73357,
-2.44724,
-11.93277
],
[
-2.3537,
-3.12407,
-12.00375
],
[
-1.84624,
-1.9083,
-10.65737
],
[
0.03606,
-4.46786,
-10.5448
],
[
0.54849,
-5.40183,
-9.62581
],
[
1.41232,
-4.71073,
-8.47021
],
[
2.03183,
-5.43658,
-7.71853
],
[
1.49964,
-6.36826,
-10.29618
],
[
2.47006,
-5.61038,
-11.10252
],
[
0.66556,
-7.17025,
-11.30454
],
[
0.53812,
-4.28209,
-11.40126
],
[
-0.2385,
-5.98665,
-9.14963
],
[
1.98261,
-7.06847,
-9.6146
],
[
3.0848,
-5.16991,
-10.51118
],
[
0.24668,
-6.63535,
-12.15691
],
[
1.2532,
-7.94613,
-11.79523
],
[
-0.18441,
-7.59115,
-10.76744
],
[
1.52882,
-3.33793,
-8.49638
],
[
2.39173,
-2.45887,
-7.66767
],
[
3.92449,
-2.64811,
-7.71765
],
[
4.64617,
-1.68022,
-7.73393
],
[
1.71811,
-2.47365,
-6.32841
],
[
0.295,
-2.14197,
-6.17854
],
[
-0.73568,
-3.03675,
-5.77947
],
[
-0.14959,
-0.85696,
-6.46703
],
[
-2.09713,
-2.61601,
-5.54528
],
[
-1.42267,
-0.44591,
-6.36161
],
[
-2.40566,
-1.26163,
-5.80373
],
[
-3.68197,
-0.74878,
-5.66662
],
[
0.79781,
-2.89096,
-9.03111
],
[
2.28638,
-1.48778,
-8.1514
],
[
2.32034,
-1.96936,
-5.57269
],
[
1.64957,
-3.52276,
-6.04071
],
[
-0.46309,
-4.07523,
-5.66266
],
[
0.50891,
-0.12202,
-6.90593
],
[
-2.79983,
-3.27947,
-5.06316
],
[
-1.60469,
0.57102,
-6.67644
],
[
-3.65257,
-0.02733,
-5.03397
],
[
3.5809,
-4.6187,
-7.21147
],
[
4.2949,
-3.9904,
-7.5514
],
[
5.62944,
-4.49425,
-7.68756
],
[
5.77554,
-4.64023,
-8.75782
],
[
6.45948,
-3.8121,
-7.5037
],
[
5.79928,
-5.42842,
-7.15222
],
[
0.15279,
3.80812,
13.81506
],
[
0.86364,
2.98372,
12.66559
],
[
1.75614,
2.26674,
12.93403
],
[
0.49829,
3.39949,
14.76466
],
[
0.47738,
4.83758,
13.96654
],
[
-0.93166,
3.69836,
13.80907
],
[
0.40287,
3.24653,
11.45289
],
[
0.94413,
2.81202,
10.16203
],
[
0.23353,
3.66687,
9.13073
],
[
-0.56704,
4.50938,
9.61722
],
[
0.57664,
1.26363,
9.99495
],
[
1.15586,
0.52996,
8.88587
],
[
2.01866,
1.04047,
8.15188
],
[
0.81144,
-0.61681,
8.73966
],
[
-0.31633,
3.95303,
11.51363
],
[
1.99413,
3.09966,
10.10853
],
[
-0.5006,
1.22979,
9.83218
],
[
0.57695,
0.68978,
10.92166
],
[
0.53717,
3.44306,
7.90861
],
[
0.12961,
4.16171,
6.69248
],
[
-1.379,
4.27274,
6.39464
],
[
-1.86252,
3.27104,
6.86443
],
[
0.94216,
3.33121,
5.59341
],
[
1.12262,
2.62065,
7.8771
],
[
0.55548,
5.16291,
6.62664
],
[
0.8841,
3.7495,
4.58854
],
[
1.99627,
3.25674,
5.86064
],
[
0.57851,
2.3131,
5.45446
],
[
-1.90801,
5.29048,
5.78729
],
[
-3.28869,
5.66149,
5.99891
],
[
-3.55125,
6.87536,
5.05669
],
[
-2.66674,
7.71693,
4.95291
],
[
-1.33882,
6.02405,
5.3898
],
[
-3.36385,
5.92111,
7.05487
],
[
-3.88207,
4.77278,
5.78401
],
[
-4.74226,
6.89861,
4.43534
],
[
-5.17828,
7.75497,
3.34126
],
[
-4.95441,
9.19056,
3.42219
],
[
-5.65107,
9.90499,
4.17269
],
[
-6.71959,
7.42246,
2.99789
],
[
-7.30638,
8.18736,
1.811
],
[
-8.84601,
8.15602,
1.8818
],
[
-9.54642,
9.13049,
1.61694
],
[
-9.50473,
6.95017,
2.14688
],
[
-5.46647,
6.20931,
4.57846
],
[
-4.53834,
7.51576,
2.49193
],
[
-7.29868,
7.6373,
3.896
],
[
-6.798,
6.33651,
2.94632
],
[
-6.99582,
7.81834,
0.83352
],
[
-7.08458,
9.2533,
1.75937
],
[
-10.51373,
6.91495,
2.17451
],
[
-8.95933,
6.13042,
2.37195
],
[
-3.40218,
8.8956,
2.2424
],
[
-3.89421,
9.61768,
2.74896
],
[
-3.48299,
11.05556,
2.66967
],
[
-4.26774,
11.49303,
2.05252
],
[
-3.40638,
11.67513,
3.56318
],
[
-2.5486,
11.18354,
2.1232
],
[
-6.4406,
3.15077,
1.97958
],
[
-5.41373,
3.67671,
0.95759
],
[
-5.23005,
5.14122,
1.06621
],
[
-4.01683,
2.93073,
1.09069
],
[
-4.15357,
2.01164,
2.17095
],
[
-4.45853,
2.57299,
3.46467
],
[
-5.97095,
3.07427,
3.41073
],
[
-5.99917,
4.30337,
4.03914
],
[
-5.95622,
5.56606,
0.60383
],
[
-6.89463,
4.58777,
3.84197
],
[
-3.78442,
2.44009,
-0.17411
],
[
-4.38963,
1.2121,
-0.54066
],
[
-4.51476,
0.83005,
-1.8561
],
[
-3.8773,
1.63411,
-2.87541
],
[
-3.62462,
1.23615,
-4.01219
],
[
-3.32126,
2.72272,
-2.37923
],
[
-3.26779,
3.25736,
-1.18175
],
[
-2.66307,
4.29231,
-1.07287
],
[
-2.78703,
3.20296,
-3.0892
],
[
-7.81851,
3.77573,
1.82623
],
[
-8.59479,
3.89997,
2.84776
],
[
-7.91773,
4.42564,
0.76283
],
[
-4.23214,
1.56888,
4.52083
],
[
-2.92205,
1.2344,
4.77689
],
[
-2.58257,
1.83986,
5.44004
],
[
-6.97358,
0.63302,
1.40652
],
[
-6.76573,
1.74346,
1.62993
],
[
-5.79197,
3.55033,
-0.05683
],
[
-3.14383,
3.54416,
1.31354
],
[
-3.82317,
3.43482,
3.66879
],
[
-6.54403,
2.31851,
3.94785
],
[
-4.63936,
0.63518,
0.33752
],
[
-5.06329,
-0.0672,
-2.10194
],
[
-4.72982,
0.6689,
4.15964
],
[
-4.72421,
1.93769,
5.4208
]
] |
[
false,
false,
false
] |
C45H62N12O21
|
C45H62N12O21
|
A62B45C21D12
|
[
"C",
"H",
"N",
"O"
] |
[
0.32142857142857145,
0.44285714285714284,
0.08571428571428572,
0.15
] |
[
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
8,
8,
1,
1,
1,
1,
7,
6,
6,
8,
6,
1,
1,
1,
1,
1,
7,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
8,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
6,
8,
6,
6,
8,
1,
1,
7,
6,
6,
6,
8,
7,
6,
8,
1,
6,
8,
8,
6,
8,
1,
7,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 140
| 4
| 0
|
[
0,
0,
0
] |
[
"OMol25_validation_data0063_24477"
] | null |
data/MD/0109/MD_1272430451827144785190109.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": -2, "composition": "C45H62N12O21", "data_id": "biomolecules", "homo_energy": [-3.283162569384005], "homo_lumo_gap": [5.46546130576621], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [292.999988228775, 292.999988228775, 585.99997645755], "lowdin_charges": [0.013339, -0.512505, 0.044009, 0.06122, 0.080158, 0.085142, 0.086032, -0.202092, -0.374617, 0.040367, -0.332226, -0.032229, -0.040279, 0.150778, 0.162206, 0.147883, 0.080274, 0.078463, 0.080044, 0.088136, 0.145054, -0.187416, -0.416577, 0.083258, -0.12739, -0.241151, -0.003056, -0.070242, 0.026618, -0.034137, -0.291736, 0.011897, 0.132656, 0.146495, 0.141416, 0.110811, 0.100639, 0.113604, 0.106436, 0.120071, 0.012367, 0.086607, 0.022422, -0.085098, 0.073868, 0.080979, 0.087091, -0.009404, -0.588489, 0.067802, 0.058125, 0.063271, 0.064802, 0.078813, -0.143095, -0.455646, -0.000708, -0.044964, -0.823939, -0.060524, -0.013543, 0.117984, 0.159326, 0.129106, 0.119258, 0.13213, -0.195667, -0.478161, 0.078194, -0.023354, 0.08722, 0.131454, 0.064387, 0.078629, 0.08528, 0.091685, -0.043418, -0.42066, 0.056342, 0.140598, 0.141537, 0.109345, 0.152366, -0.206291, -0.514884, 0.047138, -0.095845, -0.080919, -0.495094, 0.001829, 0.175919, 0.111737, 0.134989, 0.130118, 0.077897, 0.119444, 0.115716, 0.10636, 0.049973, 0.133983, 0.044976, -0.035162, 0.077769, 0.081915, 0.074364, -0.234176, -0.134931, -0.015916, -0.225568, -0.049281, -0.200829, -0.252448, -0.007385, 0.069703, 0.069233, 0.053888, 0.04389, 0.058192, -0.443776, 0.047619, 0.213439, -0.481124, 0.120912, 0.186044, -0.616029, -0.041059, -0.003908, -0.236915, -0.007763, 0.055907, 0.198939, -0.147999, 0.154275, 0.176549, 0.15762, 0.158955, 0.119569, 0.11834, 0.140261, 0.144177], "mulliken_charges": [-1.148653, 0.631988, -0.617645, 0.312014, 0.355158, 0.317495, -0.225435, 0.301014, -0.177254, -0.790932, 0.057919, -0.620898, -1.411533, 0.287477, 0.469603, 0.460286, 0.335128, 0.323461, 0.389098, 0.390433, 0.182344, -0.256758, -0.085493, -0.622116, -1.01383, 0.154742, 0.032569, -0.171959, -1.159195, -0.497113, 0.534711, -0.642642, 0.190843, 0.570386, 0.607456, 0.383464, 0.355489, 0.319131, 0.433901, 0.430514, 0.507577, 0.194139, 0.031084, -1.026465, 0.332746, 0.343438, 0.338, -1.218767, 0.624565, -0.615633, 0.370735, 0.28348, 0.324206, -0.064282, 0.075657, 0.285241, -0.890469, -0.672074, 0.532298, -0.821131, -0.766217, 0.233357, 0.419994, 0.281682, 0.367942, 0.122131, 0.229923, 0.329994, -0.823203, -1.683573, 0.142928, 0.356392, 0.420061, 0.440048, 0.410424, -0.06424, -0.352027, 0.602775, -0.754176, 0.285016, 0.416399, 0.043217, 0.14556, 0.780926, 0.15139, -0.730825, -0.535775, -0.340326, 0.289336, -0.707797, -0.240081, 0.120382, 0.058695, 0.583155, -0.234713, 0.390906, 0.211265, 0.205457, 0.264147, 0.237612, 0.012218, -0.937659, 0.33812, 0.282495, 0.328742, 3.935979, -1.0322, -0.651645, -0.326499, -0.689177, 0.347601, -0.710721, -0.761693, 0.316256, 0.398939, 0.116663, 0.157229, -0.963409, 0.227248, -0.789502, 0.104459, 0.252, -0.652828, 0.267242, -0.417606, -0.813597, -0.776262, -1.048936, -0.49697, 0.215477, -0.82854, -0.80494, 0.760886, 0.522653, 0.3054, 0.305141, 0.551209, 0.510508, 0.372035, 0.44601], "n_basis": 3507, "n_scf_steps": 15, "nl_energy": 59.214049762439, "num_atoms": 140, "num_ecp_electrons": 0, "num_electrons": 586, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_fragments_400K/4y6d_ABS01_state0_-1_1_ZINC000229910054_ligstate0_-2_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1272430451827144785190109780087755161661878466649508049092966144467568347117302790958392881798663026141438227401236852568657987245368850371690862497928683", "id": "MD_1272430451827144785190109"}
|
PO_1001858018239343904691311
|
10018580182393439046913111870829272396773947322359334090267316581834644112684969583967267453189864119013955638505490765530287991393754489436931415478756608
| 2025-06-18T14:10:42
|
DS_lcjsp7ctc1hy_0
| 1
|
ORCA
|
ωB97M-V
| -59,041.543845
|
[
[
0.047138506057709424,
-0.019841770229599952,
-0.43963414529760736
],
[
-0.6183063394736003,
0.43499330374269146,
0.3611129059607789
],
[
0.20686105144605516,
-0.8539132520204418,
-0.20679116885687923
],
[
0.364915670666254,
0.8568846761672652,
-0.22166747002202106
],
[
-0.3637251469689753,
-0.4472504219205797,
0.8671033721836198
],
[
0.37615936274592315,
-0.04088902797800204,
-0.23089438863040146
],
[
-0.04380609899991083,
0.056963000507748295,
-0.1490116373458012
],
[
-0.398890436081203,
-0.4653237358408709,
0.028092389472200482
],
[
0.6355565917880412,
0.2406503888870758,
0.16275392766539665
],
[
-0.6083727273971955,
-0.3468741870054919,
0.008528864047627118
],
[
0.9987403158126209,
0.02431255900864761,
-0.43268229320351115
],
[
-0.8515814155440897,
-0.2754178768882916,
0.041026119208865265
],
[
0.27258750347149735,
0.5926592235577535,
-0.46749405560449175
],
[
-0.4688435763332144,
-0.5021142708055604,
0.8812880979684616
],
[
0.5101166243082481,
-0.16956673449008025,
-0.7505154564431172
],
[
-0.868781788453453,
0.6051828623093717,
0.4135671167818996
],
[
0.11867369762582648,
-0.8463985854020402,
-0.16594708376551423
],
[
0.9724547435117785,
-0.050617877383252616,
-0.5007918495061945
],
[
-0.11089467016051276,
-0.0669477775409082,
-0.44459637477183866
],
[
-0.2608745850296277,
0.4280642830463834,
1.2304202279398966
],
[
0.3227641795191136,
-0.9380231958748649,
-0.31374582881485225
],
[
0.36797482085953387,
0.4368236722207771,
-0.25179072261189306
],
[
0.29720916052542584,
0.10764150450810057,
0.39245532433929897
],
[
-0.5313390770392274,
0.045172589010773256,
-0.04040663756662624
],
[
0.07510167187531154,
-0.35115620537625036,
0.42723381666287213
],
[
0.6023538258663218,
-0.32878781188015965,
-0.5749925553440136
],
[
-0.5973705647666504,
0.5492419782291809,
0.19759813739071144
],
[
0.5439189715322426,
0.3434906664130053,
-0.5945491387895299
],
[
-0.04126497471050054,
0.588492082084875,
0.6413322669415771
],
[
-0.7529872637860895,
-0.27067732794528726,
0.3813023407859776
],
[
-0.4836552913820905,
0.20799855899216368,
0.17299370672925823
],
[
-0.38026808875058676,
0.015043011506649205,
0.042471902047181216
],
[
0.04006884600790887,
-0.0047374636189788915,
0.22326721052920592
],
[
-0.09425695750925357,
0.08421366216374469,
0.14360609823118275
],
[
0.2211756693723677,
-0.16496574503715952,
0.06318568769050154
],
[
0.2033815772763778,
-0.19895660555910774,
0.02051848463251068
],
[
0.12175351949007664,
-0.0906656403436544,
-0.24725550198278098
],
[
0.1471505698936625,
0.10454373634243586,
0.15717777013217202
],
[
-0.16852692887144366,
0.35352989941521407,
0.015503907493981185
],
[
-0.25308121080759566,
-0.111650677390877,
0.05976935981921127
],
[
-0.15405125703100372,
-0.0908314765100212,
0.10126496250061261
],
[
0.10282490232786944,
0.0633074037233047,
-0.33667379724502156
],
[
0.08168858155926664,
0.12108241009247876,
-0.310187987414929
],
[
-0.15760560173036484,
-0.11553237496933612,
0.06887821336155192
],
[
-0.00964055771605622,
0.1359460100070493,
-0.04161983839549195
],
[
0.06578836419421913,
-0.012378062879685047,
0.16302008828465697
],
[
-0.028204129623988095,
-0.1111695211091114,
-0.11243789781596518
],
[
0.1916817714616162,
0.000726748074189763,
-0.04462442977558874
],
[
0.05431137019616057,
0.24042675431729935,
0.04746647600161251
],
[
-0.05058923529188322,
-0.20424783341858405,
-0.11754601169453223
],
[
-0.16556450358636107,
0.23494968710735806,
-0.0029293094738763207
],
[
0.009109727717481189,
0.06982761898624347,
-0.11510716589656492
],
[
0.2010673271469707,
0.07690416959303414,
0.023175771371478356
],
[
-0.33076128797095805,
0.10008888840418624,
0.07918535533330204
],
[
-0.1370588349609544,
-0.02338732175548859,
0.1297975762891747
],
[
0.25783538659837896,
0.009229232601399467,
0.045118595840328256
],
[
0.33925369377301806,
0.04856994213930714,
-0.013520506944234257
],
[
0.0134149374404975,
-0.1054882568707538,
0.3109565416296633
],
[
0.029989606637503767,
-0.10232528552401834,
0.15482942717228396
],
[
0.14896916271838442,
0.20878500808624548,
-0.5029465369614199
],
[
0.1273707118328395,
0.12694061766369472,
-0.07287838738258749
],
[
-0.3128537587949666,
0.09727615275640404,
0.195479188272114
],
[
0.059691044011032465,
0.11321092575053636,
0.17331956836841064
],
[
0.13595110079169126,
0.17389102179998714,
0.014947057929458371
],
[
-0.35299331014512486,
0.5323105941527679,
-0.09064203761485987
],
[
-0.09256239471035387,
-0.16799584176253315,
-0.11534561002166349
],
[
-0.1230690502324524,
0.07587747660150561,
0.07680039986164557
],
[
-0.10240231578051988,
-0.1363101810861841,
-0.10193350079485598
],
[
0.13910805575657711,
-0.1263696784527891,
0.06077250150401237
],
[
-0.31647186685751993,
0.06806137382581963,
0.20394413469034767
],
[
0.0388213980823609,
0.21463354830884843,
0.1712945159443204
],
[
0.21942927312984084,
-0.2009336811946026,
0.055106252509245224
],
[
0.16184977345974474,
-0.12681273098284068,
-0.05474203000804334
],
[
0.1639188431732644,
-0.16181629769406886,
-0.18865594276781103
],
[
0.03130621724328843,
-0.08850555357138458,
-0.1536321671842163
],
[
0.29168612198750565,
-0.026309946360643148,
-0.1746562850024277
],
[
-0.0986873285435681,
-0.25880983476974356,
-0.3686304007928704
],
[
0.1718483316068849,
-0.07737406444210695,
-0.07144720841132525
],
[
-0.01656973267856558,
-0.09520569464707293,
-0.07557475489254396
],
[
0.07317411569042485,
0.3958070146722565,
-0.010816734656616783
],
[
-0.03695169172295103,
-0.2945243629805647,
-0.3197584568535409
],
[
-0.22660686809846425,
0.25746226807957046,
0.13444499986867817
],
[
0.023923396804906853,
0.15118874482227793,
-0.506014428906105
],
[
-0.17840793617321496,
-0.14030269321922317,
0.2807937454701988
],
[
0.02743706664919939,
-0.12151409834570337,
0.2769072142174332
],
[
0.21057465028719552,
-0.13940357837614611,
-0.0434162168872308
],
[
0.010858746485429708,
-0.00855565494458126,
-0.008498319339775373
],
[
-0.11008117305914135,
-0.16937441595916186,
0.08225581838134174
],
[
0.08221838311649987,
0.041440735335815805,
0.21445552511258117
],
[
-0.013199170446985844,
0.016408678764438193,
-0.009520435767332858
]
] | null | null | null | null | null | null | null | 1.328619
| 0.453311
| null |
CO_3511290692254729558781311
|
3511290692254729558781311144949743903842154503257167047136900173070282574211738483129621483181846917130816721727024773516345111927579132919478352498600313
|
2574055446804083694569427670333377659321956972699366503695857918568624407563220878550842062855631665254375072145862131887017980107947939172887250773467974
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.941496,
-2.737857,
4.926718
],
[
3.895331,
-2.141559,
3.509906
],
[
3.018908,
-0.856155,
3.443019
],
[
1.705356,
-1.121585,
2.697463
],
[
1.859549,
-0.974435,
1.155647
],
[
1.541582,
-2.243847,
0.356384
],
[
2.672962,
-2.802975,
-0.525086
],
[
3.512704,
-1.78511,
-1.306979
],
[
2.698547,
-0.783645,
-2.144363
],
[
3.249326,
0.661803,
-2.011436
],
[
2.328669,
1.609531,
-1.211317
],
[
3.086991,
2.323758,
-0.087172
],
[
2.140495,
2.822706,
0.998476
],
[
0.930817,
3.573475,
0.451081
],
[
-0.07222,
3.875362,
1.608239
],
[
-1.237307,
2.948881,
1.531418
],
[
-2.55865,
3.362527,
1.723368
],
[
-3.600247,
2.444598,
1.600329
],
[
-4.991215,
2.953381,
1.783133
],
[
-5.31507,
3.508266,
2.773758
],
[
-5.813229,
2.756549,
0.734579
],
[
-3.335518,
1.089008,
1.316546
],
[
-4.438999,
0.076336,
1.167471
],
[
-3.988063,
-1.358297,
1.430388
],
[
-3.463742,
-2.011833,
0.234633
],
[
-3.118772,
-3.42693,
0.538636
],
[
-1.855852,
-3.837212,
-0.22287
],
[
-4.46379,
-2.000803,
-0.820621
],
[
-4.011999,
-1.405485,
-2.125228
],
[
-5.571687,
-2.404764,
-0.655856
],
[
-2.005554,
0.734848,
1.1484
],
[
-1.023085,
1.650927,
1.26453
],
[
4.85459,
-2.446149,
5.434488
],
[
3.089827,
-2.400957,
5.509691
],
[
3.879831,
-3.820976,
4.895466
],
[
4.8871,
-1.909549,
3.135693
],
[
3.446324,
-2.875961,
2.844662
],
[
2.792877,
-0.50649,
4.446548
],
[
3.595649,
-0.089787,
2.928856
],
[
0.987274,
-0.374304,
3.04664
],
[
1.32759,
-2.106269,
2.958362
],
[
2.86734,
-0.612277,
0.98108
],
[
1.174371,
-0.182433,
0.856007
],
[
1.270253,
-3.034428,
1.052207
],
[
0.664612,
-2.088443,
-0.270662
],
[
3.35366,
-3.407527,
0.073481
],
[
2.209423,
-3.4981,
-1.224649
],
[
4.166786,
-2.359092,
-1.960126
],
[
4.17094,
-1.278987,
-0.604903
],
[
2.726609,
-1.065738,
-3.192257
],
[
1.654114,
-0.849171,
-1.850356
],
[
3.432187,
1.078435,
-2.998179
],
[
4.216307,
0.599627,
-1.52112
],
[
1.94354,
2.349021,
-1.908462
],
[
1.481536,
1.043458,
-0.832643
],
[
3.640851,
3.159823,
-0.508461
],
[
3.770501,
1.618627,
0.378065
],
[
2.68124,
3.504425,
1.654778
],
[
1.804251,
1.974757,
1.601151
],
[
0.395576,
2.927542,
-0.24106
],
[
1.20449,
4.48264,
-0.069476
],
[
-0.399616,
4.904706,
1.544772
],
[
0.419867,
3.728204,
2.568294
],
[
-2.789982,
4.387679,
1.957468
],
[
-6.630585,
2.356284,
1.064068
],
[
-4.899089,
0.221889,
0.192052
],
[
-5.209273,
0.310086,
1.898912
],
[
-4.828149,
-1.903198,
1.868702
],
[
-3.209227,
-1.340993,
2.190863
],
[
-3.918474,
-4.100762,
0.234249
],
[
-2.983414,
-3.563197,
1.607337
],
[
-1.112912,
-3.055446,
-0.092253
],
[
-1.495485,
-4.799044,
0.123166
],
[
-2.097793,
-3.885475,
-1.281129
],
[
-3.53921,
-2.14931,
-2.756987
],
[
-3.297466,
-0.618904,
-1.895742
],
[
-4.874833,
-0.945173,
-2.593669
],
[
-1.726475,
-0.278457,
0.9037
],
[
-0.060364,
1.353515,
1.130225
],
[
-0.709239,
2.109321,
-6.086939
],
[
0.7567,
1.727435,
-6.082436
],
[
1.053915,
1.496417,
-4.692791
],
[
-0.23285,
0.89556,
-3.965791
],
[
-0.114751,
-0.514095,
-3.898004
],
[
-0.498458,
1.676392,
-2.80805
],
[
-1.302345,
1.255843,
-5.092428
],
[
-0.855467,
3.147074,
-5.782833
],
[
-1.18468,
1.940991,
-7.048529
],
[
1.398698,
2.510726,
-6.473434
],
[
0.933573,
0.800754,
-6.630809
]
] |
[
false,
false,
false
] |
C29H51N2O7S
|
C29H51N2O7S
|
A51B29C7D2E
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.32222222222222224,
0.5666666666666667,
0.022222222222222223,
0.07777777777777778,
0.011111111111111112
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
8,
6,
6,
6,
7,
6,
6,
6,
6,
8,
6,
7,
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,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
8,
16,
8,
8,
8,
1,
1,
1,
1
] | 90
| 5
| 0
|
[
0,
0,
0
] |
[
"OMol25_validation_data0063_28981"
] | null |
data/MD/5352/MD_3132025666250438351475352.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": 1, "composition": "C29H51N2O7S1", "data_id": "elytes", "homo_energy": [-11.812381039019748], "homo_lumo_gap": [7.866784488258546], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [154.999895186155, 154.999895186155, 309.999790372309], "lowdin_charges": [-0.097652, -0.234933, -0.2097, -0.197036, -0.180456, -0.198368, -0.190907, -0.197837, -0.179689, -0.167314, -0.215036, -0.185639, -0.209107, -0.16895, -0.087669, -0.165271, 0.106597, -0.022194, -0.498194, 0.199869, 0.133513, -0.090054, -0.093079, -0.1875, -0.096718, -0.210213, -0.056937, -0.494344, 0.026001, 0.1425, 0.059948, 0.175936, 0.070972, 0.065231, 0.06681, 0.100648, 0.090613, 0.09957, 0.095652, 0.088935, 0.10523, 0.095797, 0.057325, 0.101191, 0.077097, 0.10626, 0.111901, 0.111593, 0.093968, 0.106238, 0.081267, 0.100934, 0.096487, 0.099356, 0.076678, 0.124024, 0.102758, 0.122498, 0.093758, 0.087587, 0.127758, 0.124303, 0.133903, 0.14485, 0.144605, 0.129193, 0.131802, 0.131672, 0.124557, 0.119299, 0.116707, 0.039982, 0.080941, 0.073579, 0.093738, 0.074329, 0.090777, 0.13962, 0.127893, -0.145884, -0.142899, -0.193624, 0.572085, -0.21219, -0.237223, -0.183395, 0.135824, 0.139778, 0.139744, 0.13833], "mulliken_charges": [-1.344804, -0.243215, -0.964002, -0.997166, 3.942805, -0.953436, -1.697358, -1.220543, 0.202018, -1.523302, 0.109756, -1.47372, -0.261841, -0.478717, -1.29338, 0.64439, -0.806162, 0.397114, -0.222971, -0.468771, -0.441338, 0.205559, -0.429593, -1.856935, 0.767458, -0.729284, -0.888582, 0.175904, -1.091151, -0.514805, -0.522136, 0.59748, 0.313305, 0.358643, 0.35548, 0.466044, 0.063202, 0.63267, 0.225817, 0.267685, 0.601713, -0.211138, -2.684525, 0.922654, 0.137685, 0.483131, 0.4122, 0.522369, 0.390264, 0.599609, -0.30023, 0.277772, 0.787456, 0.915018, -0.133735, 0.483535, 0.416656, 0.372343, 0.109947, 0.011893, 0.639758, 0.383517, 0.397354, 0.556488, 0.383551, 0.42595, 0.620193, 0.578072, 0.661369, 0.355624, 0.547929, 0.048996, 0.445769, 0.338517, 0.362476, 0.102522, 0.396277, 1.111535, -0.683776, -0.403594, -0.349583, -0.272237, 1.116908, -0.585548, -0.518554, -0.308619, 0.283274, 0.326872, 0.322448, 0.299777], "n_basis": 1932, "n_scf_steps": 15, "nl_energy": 31.14174856230055, "num_atoms": 90, "num_ecp_electrons": 0, "num_electrons": 310, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/pyridine_ester_mol1259_dimer0_1_1/step4/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "3132025666250438351475352188646137959687757378128792946179666725272274397079056241928262994590584631563666262124054579057068748530833085198052534251469981", "id": "MD_3132025666250438351475352"}
|
PO_1001839080327532872088586
|
1001839080327532872088586139659475442651863035895086971272410122626975618883285471068800803314756086336514838568326677014675100379545929565000952003637352
| 2025-06-18T14:10:41
|
DS_lcjsp7ctc1hy_0
| 1
|
ORCA
|
ωB97M-V
| -46,281.541653
|
[
[
-0.6891500585055517,
-1.2225229297202747,
0.7607119381264887
],
[
0.5675393380957853,
1.7416668007503906,
-0.13544382209984365
],
[
1.0210021627857002,
-0.8497255417207271,
0.0654833284922384
],
[
-0.3088741536007672,
0.0035646805348462994,
0.3200843184926932
],
[
-0.28825380185335026,
-0.2532475611946334,
0.32287663957984053
],
[
-1.234739732997564,
5.151478570543081,
-1.6014370240223021
],
[
1.196846297537918,
-4.161748172215719,
1.3505821316093884
],
[
-0.5897749598146483,
-0.4965164645820907,
-0.2764674526996754
],
[
-1.028766380695692,
-2.4209318924550054,
-4.791930283817665
],
[
0.9685356620905446,
2.294410261793964,
3.6628673724108753
],
[
0.20662579548911622,
0.5881913658365299,
0.9007799924535781
],
[
0.08524981681561788,
-0.828444107878795,
-0.4834579334885973
],
[
0.09681217144504664,
-0.2589615298676605,
0.39205073551543107
],
[
-0.23765279090810337,
0.36883012410144983,
-0.4137465283739783
],
[
0.028340089569375324,
-0.19388782956186487,
0.3880949387382946
],
[
0.3543739926465043,
0.21151870801690964,
-0.5340860438632008
],
[
-0.5940336839890148,
-0.4171137481711971,
1.0502125708405818
],
[
-0.3590561261212938,
-0.059518265865608454,
-0.543358213890621
],
[
-0.41546222564245217,
-0.4453826695997193,
-0.18755484204520256
],
[
0.18832586451915723,
0.02730748304013138,
0.4494159594319611
],
[
0.1690980737706176,
0.4656085626704851,
0.00560593091007002
],
[
0.2864013733084828,
-0.06183822384446258,
-0.4238376976639484
],
[
-0.011109943283166706,
0.24845733853481966,
0.43647266519081745
],
[
0.4022550333530002,
0.011352244063297049,
-0.30049281946362266
],
[
-0.4375331424804245,
0.2171309638412318,
0.22303216026053532
],
[
0.19300691813053789,
0.0060365392998857036,
-0.20048039567319997
],
[
0.18787720698379282,
0.10548717700734492,
-0.17269766988901836
],
[
0.14336122634769788,
-0.08315524175682133,
-0.10141619479992574
],
[
-0.05904919376960909,
0.054890896892270294,
0.1433956791326485
],
[
-0.08146690102803959,
-0.03324642325667936,
0.15375933395613106
],
[
-0.11815711153983552,
-0.09027539827650474,
-0.014388717124989932
],
[
0.29677824360320765,
0.24835634559505396,
-0.005124517517968939
],
[
-0.03301790359052926,
0.021059701888637986,
-0.06234195441368093
],
[
0.06678878050946442,
0.0055774430849018924,
-0.03569293094264315
],
[
-0.16517585560329123,
-0.04067269534175239,
0.05257623538632649
],
[
-0.1568284086083593,
-0.07032785285489966,
0.11077737642547937
],
[
0.041440066848943635,
-0.055550590590974065,
-0.02462921609779079
],
[
0.3034220775154319,
-0.01330479137278969,
-0.0776093203990459
],
[
-0.1851913809975899,
-0.09409749767920599,
-0.013699867114245853
],
[
0.029393624879925095,
0.006644193866693914,
-0.07674841215181709
],
[
-0.040775385209732076,
0.06881990073747132,
0.2117677965098959
],
[
-0.10436010814085575,
-0.04815347481794133,
0.1951928702025542
],
[
-0.10069181214082214,
0.030574172696188354,
-0.10245101247805456
],
[
0.18438662564762387,
-0.2257509992138103,
0.19584721600628055
],
[
0.105716262316233,
0.07020202305672925,
-0.03853939946643671
],
[
-0.0670508273633575,
-0.12349986431053647,
0.01752438335410035
],
[
0.08987497464007116,
0.137435398758258,
-0.1556469866169555
],
[
0.029220075403494722,
0.21503001244611605,
-0.040371824827205985
],
[
-0.069394285226872,
0.03456303386246402,
-0.03942658438994877
],
[
0.10765523420001374,
0.3813749487447093,
-0.10721135891688872
],
[
-0.031009460494109263,
-0.04297141600689815,
0.10736408245614744
],
[
-0.01016264596322587,
0.058797379907067016,
-0.003243652570000428
],
[
0.02518673414918578,
-0.17186463240215255,
0.09995791639930678
],
[
0.036134440810682025,
-0.20413475629305203,
0.026014937961745067
],
[
-0.03425378155098187,
0.02795046456703075,
-0.20895994595848733
],
[
-0.2512516650825835,
0.10734001692874909,
0.11448048516493324
],
[
0.2088342190044511,
0.0663238221788323,
-0.5727973987219881
],
[
-0.048082306677088106,
-0.0028371097075830885,
0.06318887585866113
],
[
0.14337464750720852,
0.022063152105841626,
-0.10393006539377807
],
[
0.10976415601552854,
-0.032955991421752324,
-0.11871447532502923
],
[
0.058435471398884206,
-0.04335579595839948,
0.03704862231941659
],
[
0.24741336772874875,
0.2360837493749715,
0.01223063581333664
],
[
-0.032467841738862385,
-0.07830583229778647,
-0.027364098735998002
],
[
0.07082027056935812,
0.014089852071060057,
-0.07863647618917825
],
[
-0.16684265048596209,
-0.013247764300386346,
0.04267923582169003
],
[
-0.17029245412292823,
-0.0757656336055838,
0.12144760961295537
],
[
0.016045793236980667,
-0.10367244083765474,
-0.0871543873365151
],
[
0.01469560402138592,
0.38790544842106617,
0.17886173591528845
],
[
-0.015425385997534019,
-0.06476768758454017,
0.07447941344144962
],
[
-0.037242226402012246,
0.013938619771746954,
0.10221632216385361
],
[
0.06947393800879514,
-0.14102609885905207,
-0.18358233309626165
],
[
0.007006822283815982,
-0.08757064896961254,
-0.17801820832673623
],
[
-0.03532567453948294,
-0.09070168721268482,
-0.002473915647723024
],
[
0.006030060119432304,
-0.1873012798323794,
0.26247026319351235
],
[
-0.13218931947368714,
0.0670655340745454,
0.11102121986762242
],
[
0.037799024544467964,
-0.08235830256105306,
0.006951646405827898
],
[
-0.025553167799272546,
0.1668693899608491,
-0.05865262678820731
],
[
-0.08516255356776534,
0.13632113398647439,
-0.0745545410814688
],
[
0.04948561488798733,
-0.04960655958978413,
-0.11115337458004494
]
] | null | null | null | null | null | null | null | 5.534159
| 0.593752
| null |
CO_9554669074609382907557595
|
9554669074609382907557595097967540487504300543082030702958874477558504656573291548274698047483038135180311191332621644519839662071237151196263000370310823
|
8212696350403733933034712849871104746979333303878172846165533635137413555696328355356404900774228669042778114864913231645348528001115687205482543681771026
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.860885,
1.752975,
0.527164
],
[
2.007042,
0.474838,
0.164739
],
[
0.595329,
0.979287,
-0.2029
],
[
0.689274,
1.450487,
-1.543738
],
[
-0.529952,
-0.096203,
-0.179611
],
[
-0.06622,
-1.465753,
0.231686
],
[
0.29279,
-2.460164,
0.58835
],
[
-1.795549,
0.24755,
0.696265
],
[
-1.47705,
0.899411,
2.005269
],
[
-1.233391,
1.537985,
2.888201
],
[
-2.888282,
1.025228,
-0.13432
],
[
-2.637802,
2.561005,
-0.155426
],
[
-3.271769,
3.134634,
-1.265906
],
[
3.837119,
1.412284,
0.896378
],
[
2.973781,
2.44285,
-0.317447
],
[
2.342095,
2.210425,
1.395378
],
[
2.483659,
0.039329,
-0.737821
],
[
2.045197,
-0.166244,
1.058178
],
[
0.389597,
1.870273,
0.41062
],
[
-0.894361,
-0.195052,
-1.218901
],
[
-2.269887,
-0.722934,
0.936493
],
[
-3.854043,
0.846656,
0.367205
],
[
-2.915215,
0.60872,
-1.155609
],
[
-3.062126,
3.016303,
0.750779
],
[
-1.557931,
2.750499,
-0.27639
],
[
-4.050455,
-2.303864,
3.75017
],
[
-3.753505,
-2.313694,
2.351063
],
[
-5.059821,
-1.928146,
3.889603
],
[
-3.985506,
-3.318678,
4.149938
],
[
-3.347251,
-1.651265,
4.274383
],
[
-2.856095,
-2.651287,
2.254311
],
[
-2.733498,
-5.275744,
0.169258
],
[
-1.581496,
-5.289702,
-0.665626
],
[
-3.369931,
-6.113425,
-0.107221
],
[
-2.439034,
-5.378509,
1.217492
],
[
-3.288026,
-4.342899,
0.032708
],
[
-1.031615,
-4.5424,
-0.404935
],
[
-1.383777,
2.398929,
-4.167988
],
[
-1.109491,
2.371285,
-5.567377
],
[
-2.395676,
2.768764,
-4.016423
],
[
-1.302303,
1.388089,
-3.756711
],
[
-0.677993,
3.062845,
-3.664213
],
[
-0.211758,
2.041284,
-5.676465
],
[
6.253753,
3.705526,
-0.685278
],
[
5.675572,
2.502004,
-0.187843
],
[
5.462721,
4.328213,
-1.09999
],
[
6.74701,
4.242575,
0.127388
],
[
6.977586,
3.471212,
-1.470153
],
[
6.393443,
1.969725,
0.172063
],
[
-3.247572,
-0.821192,
-5.196904
],
[
-3.764685,
0.430788,
-5.620846
],
[
-4.054689,
-1.550737,
-5.209987
],
[
-2.454669,
-1.150881,
-5.874
],
[
-2.852268,
-0.741662,
-4.178612
],
[
-3.034839,
1.061491,
-5.603274
],
[
4.181971,
0.786455,
-3.484719
],
[
3.401265,
0.563401,
-2.315781
],
[
5.097498,
0.204906,
-3.403365
],
[
3.63095,
0.465782,
-4.372844
],
[
4.436533,
1.846006,
-3.569362
],
[
2.592964,
1.084064,
-2.399476
],
[
7.100017,
4.175564,
3.045361
],
[
8.25568,
4.136895,
2.212376
],
[
6.447415,
3.347477,
2.776264
],
[
7.388822,
4.078739,
4.094736
],
[
6.567281,
5.117963,
2.894361
],
[
8.815257,
4.877345,
2.467412
],
[
1.558294,
-6.55358,
0.387185
],
[
1.229804,
-6.401094,
1.764695
],
[
1.513214,
-7.610294,
0.132949
],
[
0.843085,
-6.003285,
-0.226337
],
[
2.569906,
-6.18041,
0.204412
],
[
1.27557,
-5.460542,
1.966308
],
[
-7.197715,
-0.259971,
5.361834
],
[
-6.564281,
-1.534416,
5.424349
],
[
-7.048485,
0.150065,
4.365159
],
[
-8.268744,
-0.362644,
5.551729
],
[
-6.756615,
0.415803,
6.098594
],
[
-6.706361,
-1.880723,
6.311311
]
] |
[
false,
false,
false
] |
C18H48F2N2O9
|
C18F2H48N2O9
|
A48B18C9D2E2
|
[
"C",
"F",
"H",
"N",
"O"
] |
[
0.22784810126582278,
0.02531645569620253,
0.6075949367088608,
0.02531645569620253,
0.11392405063291139
] |
[
6,
6,
6,
9,
6,
6,
7,
6,
6,
7,
6,
6,
9,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1,
6,
8,
1,
1,
1,
1
] | 79
| 5
| 0
|
[
0,
0,
0
] |
[
"OMol25_validation_data0044_20935"
] | null |
data/MD/4097/MD_1135207175664393461344097.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C18F2H48N2O9", "data_id": "elytes", "homo_energy": [-9.902468276741459], "homo_lumo_gap": [10.158255305370512], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [130.000017597612, 130.000017597612, 260.000035195223], "lowdin_charges": [-0.089435, -0.173504, -0.263239, -0.045944, -0.155966, -0.176718, 0.194756, -0.234356, -0.191039, 0.187867, -0.096203, -0.171454, -0.063553, 0.063391, 0.07155, 0.079862, 0.09385, 0.118473, 0.131385, 0.148919, 0.119826, 0.124989, 0.119542, 0.12555, 0.110931, -0.13737, -0.148585, 0.049911, 0.082321, 0.081013, 0.055138, -0.152864, -0.139546, 0.078769, 0.076864, 0.069792, 0.029919, -0.158808, -0.121497, 0.083114, 0.065975, 0.079425, 0.080508, -0.139423, -0.146218, 0.07908, 0.0572, 0.078762, 0.081367, -0.161866, -0.124064, 0.078172, 0.078537, 0.060185, 0.033028, -0.129443, -0.153113, 0.081461, 0.076391, 0.078559, 0.053045, -0.157788, -0.137413, 0.07304, 0.076356, 0.078887, 0.075969, -0.157809, -0.133039, 0.079143, 0.054076, 0.075114, 0.063961, -0.146664, -0.14303, 0.078944, 0.07621, 0.077509, 0.081316], "mulliken_charges": [-1.287365, -0.908605, 0.082726, -0.382979, 0.989233, -0.254698, -0.413387, 0.564091, -0.008241, -0.548858, -0.899646, -0.078084, -0.329094, 0.367292, 0.181693, 0.475615, 0.644273, 0.481318, 0.446216, -0.113827, 0.03528, 0.386571, 0.307687, 0.35323, 0.091605, -0.447716, -0.483854, 0.080155, 0.281268, 0.287668, 0.223236, -0.459753, -0.494051, 0.290396, 0.220698, 0.19265, 0.21402, -0.722549, -0.567126, 0.357856, 0.240305, 0.383564, 0.30241, -0.565438, -0.353847, 0.242744, 0.201158, 0.275077, 0.231407, -0.300589, -0.515529, 0.276088, 0.252973, -0.028552, 0.330072, -0.69398, -0.416836, 0.250221, 0.295348, 0.265326, 0.144101, -0.541086, -0.518428, 0.178292, 0.306201, 0.273104, 0.298686, -0.372429, -0.513008, 0.235588, 0.117016, 0.255101, 0.301791, -0.539903, -0.486459, 0.23358, 0.262011, 0.261701, 0.277275], "n_basis": 1612, "n_scf_steps": 13, "nl_energy": 27.681542819632632, "num_atoms": 79, "num_ecp_electrons": 0, "num_electrons": 260, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/solvated_090624/dinitrile_mol2251_solv7_0_1/step2/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1135207175664393461344097623705550332929809138987006058065257950864160993677505524450958505877161674684739736967524358055311754570633336967790205492569213", "id": "MD_1135207175664393461344097"}
|
PO_1001887494170013004323701
|
10018874941700130043237016217121225841373997921010464907712011411435829999626282452103803722387922614368423060821301184581146676426849715389200126788460786
| 2025-06-18T14:10:40
|
DS_lcjsp7ctc1hy_0
| 1
|
ORCA
|
ωB97M-V
| -152,033.463689
|
[
[
-0.3196699594760781,
-1.4015846974765451,
2.2580551174713293
],
[
1.8634867061290814,
0.31586102412255207,
-1.1326591650908293
],
[
-0.38413184002763123,
-0.20636801666679164,
0.17204270702048688
],
[
0.4969021300852693,
0.4475675932303938,
-0.6966502755231009
],
[
-0.4061743718845696,
-1.3794954229606216,
1.4983179874706751
],
[
0.4574162560519652,
1.4216028968183327,
-1.3553571847594106
],
[
-0.8264664151784951,
-1.348673395901057,
0.8525490760025984
],
[
-0.3489302983581047,
0.15049156443666523,
-1.1700908303880029
],
[
-0.9109976600285907,
0.3159599601796341,
-0.9674517877604115
],
[
0.39845591961428845,
1.7200150766033402,
-0.22571700922746352
],
[
-0.10875129556004734,
0.14366867888683185,
-1.0999592041411206
],
[
0.24176701907394563,
-0.6018346172549092,
1.6716671235276628
],
[
-0.849213377932506,
-0.11026768089647852,
0.349890913993422
],
[
-0.47612663796144034,
1.609635038490269,
0.4023448162821402
],
[
-0.11237372307623626,
0.030411987496584976,
0.0383682154050925
],
[
0.20306358321349025,
-0.010304210913925964,
-0.1132836365534023
],
[
-0.1502160450011944,
-0.5302721719912342,
-0.2913204596684253
],
[
-0.20095003341193735,
0.0028293963975195165,
0.0999071628190885
],
[
-0.08043563147253999,
-0.31244217656997436,
0.46649759878841246
],
[
0.07909284703460628,
-0.047264747232416554,
-0.15071113666314154
],
[
0.08449854041542597,
-0.5202429662921081,
0.18174409704191116
],
[
-0.13090191660200987,
0.8926351998250497,
-0.10805241824622062
],
[
-0.42674782670679995,
0.1712816090054807,
0.21075755857983633
],
[
0.412797277015488,
0.03619727857666659,
-0.24658912341535544
],
[
0.028433986263882542,
-0.0034956206987437834,
0.025392165307212246
],
[
-0.0071018502637991915,
0.504340229245773,
0.27832101253001884
],
[
0.5934500435275379,
-0.37970440005114087,
-0.06580343085987664
],
[
0.4354099253302585,
-0.20176522744152273,
0.10497033381101849
],
[
-0.4023625054732193,
-0.6190738138249257,
-0.14160202601046545
],
[
-0.370336842089268,
0.3384073893928429,
0.006525768846184537
],
[
0.258627080743304,
-0.5482627478055768,
-0.8575163448394048
],
[
0.004817424933304589,
-0.13262733264116386,
0.12324486227983476
],
[
-1.8915932366697314,
0.795005211824996,
-0.021687668171946936
],
[
-1.3647142011975302,
0.5552279696371165,
0.3907553622233548
],
[
-0.3413082110415511,
-1.8398687564026919,
-0.27315083221647357
],
[
0.42904145658730375,
-6.251074992000879,
0.541982313641481
],
[
-1.8522763355488867,
4.258154983505891,
-0.7926128515756785
],
[
1.8743168619452086,
2.745299309181866,
0.19003317999069538
],
[
1.1805025648442151,
-0.23166273715686742,
-0.005406721822161497
],
[
1.1145782921266756,
-0.022704848081063732,
0.020486397262646214
],
[
0.19124221563212676,
-0.30429995504480056,
-0.4717907292643711
],
[
0.6611032804068604,
0.3890908299116359,
0.5514159489595651
],
[
0.0733375864417055,
0.09558868620276283,
2.338302852710721
],
[
-1.1713105103973218,
-1.2918760772934745,
0.28253921611551813
],
[
-0.3849891487301637,
-0.19130932142967982,
-0.08103264167146047
],
[
-0.4698592650023855,
1.0703696611855806,
-1.4098290946490277
],
[
1.6852311335406556,
-0.27346404402712166,
-0.38431947915044434
],
[
0.9401910988013324,
-0.30278007300780724,
-0.9176327007673426
],
[
0.01967701392664205,
-0.2801291152530543,
-0.8502726210925028
],
[
-0.15622491922898543,
0.5858678083129794,
-0.08417134180252922
],
[
0.015381111597769118,
-0.17103303473316533,
0.5339731724259372
],
[
-0.5514776040180066,
0.5854580258603354,
0.5152006726594168
],
[
0.562180438796018,
2.663279878042939,
1.5360905296505911
],
[
-0.7720685016434213,
1.0365135264794092,
0.44589719880302664
],
[
-1.9621832906447259,
-1.026946245208957,
-2.3387767584810266
],
[
0.6187033692536058,
-0.2633563168315485,
-1.1502702460500442
],
[
0.01908879690119404,
1.8732121102558368,
2.126326642562907
],
[
0.5538905330941604,
-2.385869190366623,
-0.8079429010608268
],
[
0.18915010883255054,
-0.8694742894309605,
-0.1225251076067693
],
[
0.44558300997310374,
-0.5926573209412711,
0.1541664938833535
],
[
0.3850195905938813,
-0.11552039362770403,
-0.1568564850569907
],
[
0.049698965044345726,
-0.20479907797779395,
0.22028349650834783
],
[
0.028422004922250464,
-1.2427039313264707,
1.467681696917441
],
[
-0.8781811766748548,
-0.39079927666865005,
-2.11423546339552
],
[
0.9555087041462449,
0.2716631403934789,
-0.10894623661638735
],
[
0.3492170278042012,
1.4318298717874887,
3.8431768966250965
],
[
-1.2703267344820008,
-1.1386399628699888,
-2.9670856670230004
],
[
0.5589264503905323,
0.27103738525905485,
-0.786784417381308
],
[
-0.21552140171923267,
0.7666570489910876,
-0.30949975446899
],
[
-0.06154131282908215,
0.09218315696556156,
0.26785698183157564
],
[
0.5541586991740372,
-0.13607291966862858,
0.2758438572920691
],
[
-0.1186974031987552,
0.07321268224074272,
0.16463330137341955
],
[
1.077936932578616,
-0.5878395360534969,
0.1527193740712932
],
[
1.3105827053920518,
0.1490146712477595,
-0.01575469291518146
],
[
5.102725925799402,
0.18597381917043865,
2.8376850690917643
],
[
-7.219658630880018,
0.05814966754999531,
-0.11598010690749294
],
[
2.6579953350521843,
-0.5864889354613654,
-1.9577046857114802
],
[
-1.403166337416114,
0.7901543625480826,
0.1528294687169339
],
[
-0.5633742020835235,
0.07289813345635024,
-0.6963873030720001
],
[
-0.15987953695917298,
-0.2523688094901242,
-0.04908035757724725
],
[
-0.24388879640623304,
0.4549758161699181,
-0.13377466180208666
],
[
-0.5310714251800215,
-0.22829988823535127,
0.03745501091563266
],
[
-0.3997563322689396,
0.1891325739076727,
0.2477037995636758
],
[
-0.4195700774719752,
-1.6748882018102103,
1.967219207941098
],
[
2.2912260017114527,
0.22110085026475107,
-0.9369136619332536
],
[
-1.4375370527476599,
1.3452462179736109,
-0.2027663122436402
],
[
0.1336318112997093,
-0.7001802975847281,
-0.04915342833458282
],
[
-1.7100286540640333,
1.128190330350331,
0.5266894423108391
],
[
-1.0235761971980484,
1.9879676006355702,
0.06445545279316678
],
[
0.1710378169854047,
-0.6266265327729742,
-0.292154011375962
],
[
-0.0681037970311693,
-0.8210594362459982,
0.33416090367044393
],
[
-0.4070004159703111,
-0.5054076485144372,
0.6654338926310195
],
[
0.5363030034416728,
-0.4159273896613527,
-1.131010316509573
],
[
-0.18492018101575472,
-0.2084882513370663,
0.07075409036901267
],
[
-0.17687015925687413,
0.15545934749414234,
-0.08012524787558185
],
[
-0.2899305211949696,
-0.06463116199641496,
-0.1834291467583991
],
[
0.06063073086504392,
0.1707107212166422,
-0.4150510033719297
],
[
-0.17283604667155886,
-0.47842705555480003,
0.006286913344549254
],
[
-0.08093997910656342,
-0.3212017714326365,
0.1749149894219599
],
[
0.5593970137264773,
0.5135211251041075,
0.15075973051654204
],
[
1.2431523317514996,
-0.054123576807146134,
0.0471326953641282
],
[
-0.5089620446358656,
-0.9735848977022934,
-0.40861692007136735
],
[
0.5900328414811071,
0.06478301136053315,
0.4839858838514153
],
[
0.034866064103828226,
-0.3136387680711699,
0.10173902253711976
],
[
-0.08786694292018789,
-0.38638150404077265,
0.1262168006473291
],
[
1.1133897738900136,
-0.1427667872521319,
-0.41241361697292594
],
[
0.08170920180816994,
0.6207768612648953,
0.2824854286333415
],
[
-0.2754094436692887,
0.5154114002903536,
-0.49955607438987604
],
[
0.10891924003116485,
0.2898515883219857,
-0.5736913713583562
],
[
0.0868244119319955,
0.288659984761298,
-0.0727449985405548
],
[
0.4324246686473878,
0.6074508840004643,
0.4999267760715314
],
[
-0.057954212272984404,
-0.3774747392220976,
-0.5485920547232241
],
[
-0.23601288976652085,
-0.8130848506595395,
-1.1698278579369021
],
[
0.5641354543647309,
1.0497859219499321,
-0.4592926987021639
],
[
-0.2073066236573942,
0.2633291659801247,
1.1110152056759093
],
[
-0.46610031189807144,
-0.9824168434133516,
0.16561309743976158
],
[
-0.37660910014469645,
0.99629781904789,
-0.20062216631216845
],
[
-0.0987613763201784,
1.0820743006746487,
-1.0907596934944994
],
[
1.410722707330926,
-1.646294550028012,
1.4147989345891885
],
[
0.5115279029395463,
0.9870587648316764,
0.11979140767610516
],
[
0.1601867838100386,
0.3289249545330899,
-0.26634352755296864
],
[
-0.5326223147234703,
-0.5359851122229194,
1.1466213361693036
],
[
-0.5508022265888403,
-0.8019458024863995,
0.43590614827768165
],
[
0.20571325948652858,
0.31517603076683975,
-0.08160589487538515
],
[
-0.39959070179084116,
0.07053714066795792,
0.020558542422774162
],
[
-0.32590467942253054,
0.5638153005750256,
-0.1662476971697252
],
[
0.26893993056450116,
0.13427854663750627,
0.4025789923756703
],
[
0.2056753100010158,
-0.1536576211074261,
-0.29475036296542745
],
[
0.4958280259478833,
-0.26806390422954773,
0.1703990520680068
],
[
-0.3109225002212494,
-0.2171638225421026,
-0.24034638162643693
],
[
0.05757420319718575,
-0.3902613504248165,
0.05146305047795176
],
[
-0.03339220481688087,
-0.4660280124717422,
-0.8160621883440783
],
[
0.21979251861176793,
-0.37159956236874186,
0.16850846834935818
],
[
-0.08255925999924267,
0.3110279154587849,
-0.32463681693634766
],
[
-0.5466692293685099,
0.36908995980645803,
0.1869139174009868
],
[
-0.007451983118618274,
0.09214659587586023,
0.05242957965098443
],
[
0.15412144815258222,
-0.13921064278042267,
-0.018731824911451925
],
[
0.1558566343844834,
0.302107626636465,
0.21361174041369346
],
[
0.3532027008023173,
-0.22684320391881213,
0.21709784803002555
],
[
-0.2793445687754549,
0.13125462056018347,
-0.10543925164081656
],
[
0.2695190458840742,
0.021394562389531198,
-0.5797638546831382
],
[
-0.5222734180332428,
0.06033978480944597,
-0.011713586928741858
],
[
0.0362053004191327,
0.2152159546407152,
0.49738102379608296
],
[
1.2550261498412951,
-1.1677968919750965,
-1.0293986664326362
],
[
0.5009243127510196,
1.329773883628823,
-0.6320136627875742
],
[
0.2598337509696493,
-1.595795354775604,
-0.054159006611371484
],
[
-2.0987472396320013,
-0.2561306936522625,
-0.422571840638382
],
[
-0.15799815779053358,
-0.38772917357507997,
1.3498102349602934
],
[
1.6597141154545476,
-1.1627894110818255,
-0.1074366904148792
],
[
-1.0649803714441628,
-0.0415239876624353,
0.7170812397974234
],
[
-0.10794690016455094,
1.8823016805230186,
-0.8719406974568883
],
[
0.37595830246359935,
0.12952277676264318,
0.05721291175380803
],
[
0.008462735269348761,
-0.0865618508574315,
0.026605623246413412
],
[
0.08051944944189747,
-0.39444340429715113,
0.39231982719251557
],
[
-0.20481064794288936,
0.00979549240419984,
-0.2114351985799547
],
[
-0.6951452544634966,
0.19760513079183573,
0.7793658586062985
],
[
-0.7181392488278102,
1.3253202183981165,
-0.7034279610759615
],
[
0.533166514459489,
-0.15832350520901503,
1.1885745438257433
],
[
-0.3566076643967806,
0.6463324459013211,
-0.6149379369688384
],
[
-0.2158940060173703,
-0.02249298916465095,
0.3827224640128154
],
[
0.325526418697013,
-0.16476746154645863,
-0.32008920358906684
],
[
0.2526421691987772,
-0.04166149026983524,
0.23637911772833922
],
[
0.15110914346242188,
-0.19844701287424107,
-0.32783269840602103
],
[
0.7171908202223932,
-0.20255789860572246,
-0.47449239324723774
],
[
0.7320025866933366,
-0.21608262215945814,
0.1907686183942234
],
[
-1.1932668074477495,
0.13805194934267284,
-0.042346380781413354
],
[
-0.5369236163693878,
-1.3698742513638584,
1.0537278861910213
],
[
0.3134469637609224,
0.5976392964892653,
-0.023022122235012
],
[
0.556165959562914,
0.813400684995609,
-1.1685636978395497
],
[
-0.10423232430413591,
1.1606285015564821,
-0.20189203425896782
],
[
0.3650490595082868,
-1.9170716882055219,
-0.6997935522181405
],
[
0.7245516834381273,
0.7680350061229111,
1.1189622804564745
],
[
-1.1968581246133487,
-0.07169927938420277,
0.07156213673127247
],
[
-0.8822183231621286,
-0.5977437861295931,
-0.036312669695217625
],
[
1.1302854196297984,
0.4263122817985436,
-0.6087647178146262
],
[
-0.18687468236379678,
-0.0028503766008924326,
-0.4706366638126594
],
[
-0.011564874310716188,
-0.03558057372605046,
0.2936148608799355
],
[
0.4647624639785783,
0.5041802551950546,
-0.3612967912726944
],
[
-0.32245832106405947,
-0.4190457266538536,
0.010357124220962069
],
[
0.1996230355486004,
-0.13383652254879652,
0.32103336416291517
],
[
0.21609074684605845,
0.30091165220007465,
-0.1390822933009648
],
[
0.33014067504324307,
-0.2829075009600201,
0.552763978448342
],
[
-0.021694044508266154,
0.7779741203604947,
0.5724380613171599
],
[
0.23030149219684823,
-0.8484817447619426,
-0.2774304337500788
],
[
-0.0031332493919571667,
0.6311021552263283,
0.3581654959192867
],
[
0.23219115031828919,
0.2996237865297936,
-1.6631945152214325
],
[
0.3421612517125151,
0.13296455855714323,
0.39285086287935894
],
[
-0.3082656762808855,
-0.6157269057442076,
0.08822797725323014
],
[
-0.44353517757329247,
0.5455617523095823,
0.38076076357538063
],
[
-0.25399019868755407,
-0.2889133412858528,
0.3557828030185822
],
[
0.30494010835800994,
2.4575448670220315,
0.7102016357075893
],
[
0.2619238008865418,
-1.1507199834488175,
-0.8601846359007296
],
[
-0.2530242865793265,
-0.14132743217220228,
0.9496548160286645
],
[
-0.015203396933904415,
-1.0289232694223849,
-0.21968448084881084
],
[
0.6389274111299564,
-0.008209841543397777,
0.38841699514448225
],
[
-0.45604359539305184,
0.1999892635104188,
-0.3215663024662409
],
[
-0.5798532262357414,
0.32400921060750837,
0.19352926348804297
],
[
1.3982969761950481,
-0.9801150888462475,
-1.550347811972098
],
[
-0.901713097283002,
1.3443207236101162,
0.4249033685823316
],
[
0.7129740050327055,
0.04237682264513092,
-0.07788453130211415
],
[
-0.13478685377069569,
-0.1675932583992818,
0.3415140535761143
],
[
-0.18691700272501224,
-0.6555920689443712,
-0.12858884918014588
],
[
-0.28084377914147785,
0.06312074161976626,
0.15346756514745966
],
[
0.17816167589391865,
-0.13844301416289595,
-0.049562953676891404
],
[
-0.6869538734421844,
-0.40967528905622363,
0.17352145140380787
],
[
0.012839833042157562,
0.7739395449765755,
-0.5479916506678758
],
[
0.33128702718489117,
-0.3122218330124917,
-0.23058523916305348
],
[
-0.05362118321167214,
0.14007479061787817,
0.3233465858509804
],
[
0.09551037039458403,
-0.3486171379695237,
0.03215678965503207
],
[
-0.6228516388278621,
0.030298858948985912,
-0.17843662968665147
],
[
0.7139894365915413,
0.06913177557437508,
-0.5562197984671577
],
[
-0.1318536876417876,
-0.21584335528128612,
1.0606468281621795
],
[
-0.013788878712379476,
-0.9036361283259846,
0.1807900120091144
],
[
-0.5043279907938056,
0.9291503181984025,
-0.1739599787919555
]
] | null | null | null | null | null | null | null | 7.220824
| 1.144651
| null |
CO_1207370602347863650900191
|
1207370602347863650900191782377796404864407289457106113304409282928148782153597143918403457171211167581385948077113017868699298232943678601936753286156560
|
6195539716470919304504510042482452488454400235488583344881814770310075178073156657085330900610987916488801255161223236250316052161032316329305784762143339
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-14.00892,
2.07128,
11.23842
],
[
-14.31875,
1.35411,
12.68086
],
[
-14.38511,
2.51779,
13.73228
],
[
-11.10437,
-2.2553,
13.04577
],
[
-10.68054,
-1.27601,
14.12835
],
[
-9.15931,
-1.31791,
14.45416
],
[
-8.31103,
-0.61049,
13.3551
],
[
-8.82861,
0.76838,
13.13504
],
[
-10.36095,
0.95165,
12.93609
],
[
-11.13993,
0.10659,
13.9257
],
[
-12.58867,
0.27911,
13.89255
],
[
-10.73826,
0.64486,
11.38298
],
[
-10.61861,
2.47633,
13.14589
],
[
-11.31808,
-1.8525,
15.43595
],
[
-12.0971,
-1.97619,
12.69265
],
[
-11.1373,
-3.28208,
13.41009
],
[
-10.39814,
-2.13809,
12.22382
],
[
-8.81693,
-2.33768,
14.63006
],
[
-9.01104,
-0.6872,
15.3307
],
[
-8.36015,
-1.19503,
12.43641
],
[
-7.26036,
-0.47892,
13.61374
],
[
-8.35667,
0.99029,
12.17789
],
[
-8.39294,
1.43684,
13.87764
],
[
-10.48271,
-0.39586,
11.18375
],
[
-10.19518,
1.3129,
10.71449
],
[
-11.80963,
0.67856,
11.18519
],
[
-10.05076,
3.12839,
12.48222
],
[
-10.43858,
2.79268,
14.17332
],
[
-11.62952,
2.84261,
12.96699
],
[
-11.33157,
-1.03827,
16.16048
],
[
-10.78435,
-2.60134,
16.02117
],
[
-12.35104,
-2.14413,
15.2461
],
[
-9.13666,
0.11452,
7.28884
],
[
-10.56208,
-0.35349,
7.47724
],
[
-10.44349,
-1.73207,
7.33482
],
[
-9.17307,
-2.08926,
7.58575
],
[
-8.76585,
-3.26371,
7.79314
],
[
-8.38955,
-1.07243,
7.54584
],
[
-9.02324,
0.95289,
7.97614
],
[
-9.13642,
0.4176,
6.24183
],
[
-11.25408,
0.08677,
6.75931
],
[
-11.08586,
-0.19532,
8.41997
],
[
-14.7811,
6.91519,
10.44623
],
[
-16.07405,
7.46215,
9.91901
],
[
-15.83732,
7.44824,
8.53632
],
[
-14.52294,
7.51438,
8.35523
],
[
-14.13268,
7.78795,
7.26854
],
[
-13.85113,
7.37266,
9.50577
],
[
-14.77874,
5.83726,
10.60797
],
[
-14.47176,
7.24177,
11.43908
],
[
-16.36281,
8.48118,
10.17648
],
[
-16.83197,
6.68961,
10.04875
],
[
-12.2929,
6.6052,
15.44669
],
[
-13.33747,
7.52789,
14.8861
],
[
-13.91888,
6.73893,
13.91302
],
[
-13.22194,
5.61369,
13.63573
],
[
-13.35823,
4.85417,
12.69804
],
[
-12.22809,
5.57047,
14.55708
],
[
-12.55083,
6.37824,
16.48112
],
[
-11.37693,
7.19604,
15.44845
],
[
-12.98446,
8.45709,
14.4388
],
[
-14.11812,
7.83387,
15.58256
],
[
-11.78863,
2.82131,
16.82633
],
[
-10.82846,
1.69904,
17.27352
],
[
-10.01782,
2.27659,
18.24245
],
[
-10.57263,
3.41047,
18.65556
],
[
-10.13681,
4.03373,
19.63015
],
[
-11.75281,
3.65354,
18.02849
],
[
-12.75516,
2.32474,
16.74066
],
[
-11.49656,
3.35922,
15.92442
],
[
-10.3162,
1.35688,
16.3743
],
[
-11.35306,
0.83872,
17.68915
],
[
-16.02902,
3.3047,
5.78694
],
[
-15.00423,
3.49796,
6.89045
],
[
-15.73363,
4.24552,
7.84108
],
[
-16.90278,
4.49188,
7.53535
],
[
-17.81177,
4.93182,
8.25737
],
[
-17.15725,
3.94863,
6.29104
],
[
-16.16588,
2.22437,
5.73945
],
[
-15.71235,
3.76186,
4.84948
],
[
-14.09167,
4.0279,
6.61751
],
[
-14.62203,
2.60003,
7.376
],
[
-17.63437,
4.30172,
16.3996
],
[
-19.10762,
4.82031,
16.19886
],
[
-19.4866,
5.7828,
17.36925
],
[
-18.75402,
7.10529,
17.14125
],
[
-19.21095,
7.72674,
15.80219
],
[
-18.82717,
6.79959,
14.56583
],
[
-19.32851,
5.4504,
14.92881
],
[
-19.31997,
4.58994,
13.83802
],
[
-19.62534,
7.44046,
13.34847
],
[
-17.34285,
6.91253,
14.25094
],
[
-20.14737,
3.64607,
16.47185
],
[
-17.53694,
3.78218,
17.35285
],
[
-16.90656,
5.11043,
16.4658
],
[
-17.27188,
3.64053,
15.6125
],
[
-20.5598,
5.89994,
17.51963
],
[
-19.06989,
5.39792,
18.30001
],
[
-17.66671,
7.07794,
17.21267
],
[
-19.16473,
7.72811,
17.93593
],
[
-18.97197,
8.7739,
15.61662
],
[
-20.27855,
7.91752,
15.91138
],
[
-19.40342,
8.48696,
13.13942
],
[
-19.45036,
6.93757,
12.39737
],
[
-20.69816,
7.46106,
13.54011
],
[
-17.26522,
7.99842,
14.19711
],
[
-16.74242,
6.45066,
15.03468
],
[
-17.03212,
6.32727,
13.38548
],
[
-20.1871,
2.88334,
15.69418
],
[
-21.169,
4.00483,
16.59699
],
[
-19.93091,
3.00212,
17.32425
],
[
-20.26475,
4.55709,
13.67095
],
[
-18.65756,
-2.38189,
10.13992
],
[
-19.35027,
-1.38859,
9.14961
],
[
-18.59286,
-0.03335,
9.28861
],
[
-18.74843,
0.97553,
8.17001
],
[
-18.44794,
0.25051,
6.87032
],
[
-19.31332,
-1.01494,
6.58378
],
[
-19.21738,
-1.86179,
7.73554
],
[
-19.75391,
-3.18694,
7.53335
],
[
-20.75221,
-0.56897,
6.29292
],
[
-18.77677,
-1.65091,
5.24878
],
[
-20.81075,
-1.09253,
9.54422
],
[
-17.72254,
-2.72258,
9.69521
],
[
-19.20484,
-3.31871,
10.2446
],
[
-18.44476,
-2.03876,
11.15239
],
[
-19.06515,
0.39499,
10.17267
],
[
-17.54879,
-0.18491,
9.56256
],
[
-18.17007,
1.8921,
8.28619
],
[
-19.76277,
1.37422,
8.18599
],
[
-17.38006,
0.03833,
6.81807
],
[
-18.63723,
1.04347,
6.1468
],
[
-21.40444,
-1.31786,
5.84362
],
[
-21.22382,
-0.20624,
7.20621
],
[
-20.62985,
0.19858,
5.52873
],
[
-17.70923,
-1.86894,
5.27914
],
[
-19.31956,
-2.58488,
5.10324
],
[
-19.02558,
-1.03537,
4.38431
],
[
-21.03024,
-1.30945,
10.58962
],
[
-21.48031,
-1.75154,
8.99151
],
[
-21.15364,
-0.06215,
9.45017
],
[
-20.6217,
-3.19336,
7.94383
],
[
-20.3642,
0.21326,
16.97337
],
[
-19.50702,
0.16879,
18.12897
],
[
-18.35827,
-0.76448,
17.97644
],
[
-17.57928,
-0.56633,
16.65198
],
[
-16.94982,
0.7422,
16.42715
],
[
-15.81417,
1.13758,
17.22052
],
[
-14.70664,
0.15165,
17.22182
],
[
-14.89586,
-1.00212,
18.07152
],
[
-13.75055,
-1.88033,
18.21387
],
[
-19.96799,
0.80309,
16.1468
],
[
-21.27703,
0.70928,
17.30323
],
[
-20.6279,
-0.74858,
16.53357
],
[
-18.66446,
-1.79866,
18.134
],
[
-17.57093,
-0.52786,
18.69212
],
[
-18.18515,
-0.98912,
15.85057
],
[
-16.81479,
-1.3248,
16.48353
],
[
-17.6711,
1.37109,
16.75018
],
[
-16.07446,
1.31592,
18.26385
],
[
-15.4909,
2.11543,
16.86357
],
[
-13.80042,
0.6785,
17.52065
],
[
-14.51525,
-0.17644,
16.20014
],
[
-12.97258,
-1.21687,
18.59162
],
[
-13.58855,
-2.26957,
17.20871
],
[
-13.77518,
-2.68341,
18.95044
],
[
-16.60954,
3.57663,
11.76632
],
[
-16.7796,
2.11168,
11.85135
],
[
-17.7095,
1.68023,
12.8565
],
[
-17.4144,
0.21282,
13.05568
],
[
-16.02771,
0.13254,
13.58615
],
[
-15.64505,
-1.3361,
13.5522
],
[
-15.18423,
-1.75098,
12.1803
],
[
-14.4526,
-0.68109,
11.58053
],
[
-13.87478,
-1.08187,
10.35001
],
[
-17.57557,
4.06188,
11.90564
],
[
-16.13063,
3.8013,
10.81329
],
[
-16.03145,
3.81508,
12.65909
],
[
-18.70838,
1.93066,
12.49927
],
[
-17.57418,
2.26568,
13.76591
],
[
-17.49548,
-0.3438,
12.12204
],
[
-18.19587,
-0.19001,
13.69999
],
[
-16.10976,
0.31503,
14.57613
],
[
-16.5696,
-1.80712,
13.88603
],
[
-14.85352,
-1.58801,
14.25798
],
[
-16.16646,
-1.98027,
11.76709
],
[
-14.6388,
-2.69326,
12.12815
],
[
-13.0372,
-1.75448,
10.53483
],
[
-13.36257,
-0.25393,
9.85985
],
[
-14.58503,
-1.46151,
9.61549
],
[
-12.09407,
3.48874,
9.07846
],
[
-11.42233,
4.66335,
8.50859
],
[
-10.71869,
5.60028,
9.31993
],
[
-9.3944,
5.12423,
9.94886
],
[
-8.51203,
4.64309,
8.89911
],
[
-7.19542,
4.07166,
9.29073
],
[
-7.09628,
2.95499,
10.35744
],
[
-7.4083,
1.65248,
9.90008
],
[
-6.22969,
0.98374,
9.25024
],
[
-12.25933,
2.70771,
8.33631
],
[
-13.08718,
3.83293,
9.36716
],
[
-11.54997,
3.21177,
9.98142
],
[
-11.35154,
5.93352,
10.14245
],
[
-10.56714,
6.46224,
8.67018
],
[
-9.55749,
4.31953,
10.66577
],
[
-8.91898,
5.83987,
10.61963
],
[
-9.08754,
4.02881,
8.34095
],
[
-6.56263,
4.90651,
9.59193
],
[
-6.74714,
3.75514,
8.34895
],
[
-7.76682,
3.15767,
11.19254
],
[
-6.16204,
2.95181,
10.91893
],
[
-6.50305,
0.01059,
8.84238
],
[
-5.41076,
1.08495,
9.96243
],
[
-5.8221,
1.45252,
8.35457
]
] |
[
false,
false,
false
] |
C60H121N6O26V
|
C60H121N6O26V
|
A121B60C26D6E
|
[
"C",
"H",
"N",
"O",
"V"
] |
[
0.2803738317757009,
0.5654205607476636,
0.028037383177570093,
0.12149532710280374,
0.004672897196261682
] |
[
8,
23,
8,
6,
6,
6,
6,
6,
6,
7,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
8,
6,
8,
8,
1,
1,
1,
1,
6,
6,
8,
6,
8,
8,
1,
1,
1,
1,
6,
6,
8,
6,
8,
8,
1,
1,
1,
1,
6,
6,
8,
6,
8,
8,
1,
1,
1,
1,
6,
6,
8,
6,
8,
8,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
6,
6,
7,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
6,
6,
7,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
6,
6,
7,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
8,
6,
6,
7,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 214
| 5
| 0
|
[
0,
0,
0
] |
[
"OMol25_validation_data0052_23066"
] | null |
data/MD/4359/MD_2599570298921477032904359.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C60H121N6O26V1", "data_id": "elytes", "homo_energy": [-6.81574470306736], "homo_lumo_gap": [6.694191441696511], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [376.999941965705, 376.999941965705, 753.999883931411], "lowdin_charges": [-0.33944, 0.929546, -0.314654, -0.031998, -0.509472, -0.112904, -0.186436, -0.162868, -0.390409, -0.11289, -0.275125, -0.007755, -0.026751, -0.056481, 0.060792, 0.08808, 0.064617, 0.118683, 0.110237, 0.104667, 0.112696, 0.093051, 0.120868, 0.055843, 0.063068, 0.031631, 0.063097, 0.062521, 0.052631, 0.056884, 0.085363, 0.057245, -0.084136, -0.154012, 0.075726, -0.558151, 0.090737, 0.097802, 0.123713, 0.139116, 0.131508, 0.113791, -0.137044, -0.114672, 0.061952, -0.601636, 0.161005, 0.088438, 0.115936, 0.122103, 0.14098, 0.122356, -0.154719, -0.142643, 0.03762, -0.485867, 0.13178, 0.071759, 0.137894, 0.137917, 0.134739, 0.131418, -0.063444, -0.136628, 0.086137, -0.54233, 0.104822, 0.050004, 0.10737, 0.106695, 0.113354, 0.11232, -0.126114, -0.081749, 0.108852, -0.592029, 0.102362, 0.053895, 0.120637, 0.138171, 0.137542, 0.126397, -0.014457, -0.450867, -0.138159, -0.178032, -0.129699, -0.449652, -0.124676, -0.009153, -0.031932, -0.024174, -0.030115, 0.076981, 0.057837, 0.064851, 0.118144, 0.120187, 0.103996, 0.107106, 0.110559, 0.110468, 0.077646, 0.07085, 0.077622, 0.092758, 0.055472, 0.078619, 0.052446, 0.081754, 0.072699, 0.110612, -0.027019, -0.4483, -0.143095, -0.164083, -0.138911, -0.506427, -0.092167, -0.004695, -0.030224, -0.020729, -0.036863, 0.083751, 0.077447, 0.058127, 0.105236, 0.113863, 0.108178, 0.113144, 0.115568, 0.113899, 0.085063, 0.063156, 0.084551, 0.079962, 0.072398, 0.081321, 0.082333, 0.073565, 0.07987, 0.07266, -0.124, -0.185414, -0.136765, -0.215611, -0.033306, -0.205516, -0.201612, -0.205784, -0.056258, 0.052238, 0.091803, 0.087602, 0.122827, 0.108829, 0.089796, 0.109473, 0.085006, 0.129779, 0.118646, 0.102721, 0.110797, 0.079568, 0.070768, 0.088018, -0.038195, -0.238532, -0.191936, -0.154171, -0.054307, -0.147109, -0.18438, -0.25717, -0.073442, 0.078234, 0.082382, 0.064748, 0.126131, 0.105111, 0.093724, 0.119288, 0.063733, 0.118656, 0.111787, 0.099268, 0.139366, 0.094054, 0.07299, 0.102927, -0.048798, -0.211582, -0.196788, -0.212333, -0.054699, -0.170685, -0.234896, -0.22153, -0.039224, 0.07386, 0.065792, 0.069618, 0.107516, 0.127676, 0.072678, 0.123077, 0.093484, 0.110178, 0.107643, 0.097473, 0.115254, 0.074246, 0.083614, 0.074389], "mulliken_charges": [-0.819947, 1.230833, 0.263923, -1.499747, 1.708272, -1.369209, -1.247042, -0.801319, 2.430189, 0.280886, 0.043432, -0.782474, -1.199368, -1.434552, -0.10874, 0.441331, 0.320142, 0.470676, 0.287193, 0.319543, 0.60241, -0.734111, 0.62912, 0.265728, 0.195646, -0.747435, -0.309382, 0.148512, -0.404862, 0.099579, 0.217212, 0.173816, 0.155234, 0.172622, -0.373523, 0.623127, -0.628689, -0.283422, -0.064855, 0.294902, 0.350596, -0.255008, 0.888858, -0.075982, -0.370262, 0.637066, -0.595291, -0.348193, -0.578951, -0.06736, 0.256649, 0.257597, -0.306461, -0.448323, -0.288368, 0.139078, 0.175449, -0.244881, 0.300356, 0.322021, 0.235616, 0.22534, 0.865517, 1.249994, -0.374475, 0.481603, -0.622601, -0.44517, -0.590144, 0.096844, -0.341752, -0.384296, -0.073097, -0.085219, 0.020905, 0.573466, -0.656694, -0.425065, 0.151914, 0.331251, 0.276829, -0.045033, -0.811238, 1.699987, -1.284427, -0.613641, -1.479377, 1.44772, 0.194378, -0.09179, -2.0826, -0.817501, -2.013627, 0.537922, 0.365081, -0.725539, 0.407396, 0.341507, 0.273152, 0.463989, 0.542317, 0.428312, 0.408289, 0.293202, 0.509641, 0.522523, 0.001087, -0.02446, 0.302429, 0.450454, 0.450532, 0.266135, -1.853776, 1.752687, -0.664729, -0.701555, -1.111054, 1.592086, 0.277951, -0.493525, -1.772356, -1.8321, -1.67243, 0.496805, 0.465507, 0.341909, 0.37163, -0.049903, 0.005534, 0.348614, 0.252534, 0.50781, 0.351702, 0.358839, 0.453354, 0.369285, 0.45235, 0.359902, 0.479696, 0.249824, 0.394116, 0.374278, -0.421046, -0.388047, -1.067462, -0.646898, 0.61217, -0.900967, -0.082177, -0.482592, -0.535148, -0.074553, 0.296005, 0.36921, 0.437633, 0.358492, 0.314226, 0.532973, -0.2619, 0.836488, 0.419688, 0.212086, -0.165732, 0.217488, 0.187011, 0.33768, -0.79456, 0.449296, 0.0457, 0.157014, 2.534369, -0.217797, -0.795814, 1.462628, -1.172994, 0.561798, -0.371768, -0.092488, 0.5419, -0.954111, -0.578287, 0.284529, -1.628267, 0.798171, -0.315321, -0.182421, 0.503932, 0.377834, -0.015767, 0.301428, 0.526706, -0.520256, -0.429586, 0.737119, -0.275093, -1.057613, -0.354724, 0.089307, -1.013285, 0.189582, -0.367559, -0.094998, 0.044145, 0.362542, -0.878245, 0.464752, 0.310996, 0.336651, 0.413849, 0.093372, 0.609398, 0.238615, 0.415647, 0.308242], "n_basis": 4619, "n_scf_steps": 19, "nl_energy": 75.02951512210849, "num_atoms": 214, "num_ecp_electrons": 0, "num_electrons": 754, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "5A_elytes/641_O2V+_5_group_73_shell_130_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["Old DensityContainer found on disk!Will remove this file -If you want to keep old densities, please start your calculation with a different basename.", "B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "2599570298921477032904359696009459432642944575744120360374536649623886764510071844038129842930652214031945076291802544754958647144812128509094440977480656", "id": "MD_2599570298921477032904359"}
|
PO_1001847924505222300923509
|
10018479245052223009235093842582870656009941998494219423456060461387827814739464830707136729840441842952620794398450556127378113016716241896308301943306076
| 2025-06-18T14:10:43
|
DS_lcjsp7ctc1hy_0
| 1
|
ORCA
|
ωB97M-V
| -44,399.651293
|
[
[
-0.19265313430895536,
-0.01765499540451017,
0.12021085747736224
],
[
0.03667792063776131,
-0.1764911786224173,
-0.4135839317978382
],
[
-0.03506547888000511,
0.08493465096642032,
0.21535777670175077
],
[
0.07472135426711034,
0.03877568386471747,
-0.2274553322054572
],
[
0.18447651142089802,
0.4890798052394653,
-0.08538459405346203
],
[
-0.10182289192854435,
-0.04979116481063896,
0.12508741778782087
],
[
-0.07653264515830542,
-0.029640810756429038,
0.06263799125392083
],
[
-0.011921177813586127,
-0.03561620921854415,
0.1265564948225288
],
[
-0.22028262233320733,
0.4565122046904475,
0.31497090814121587
],
[
-0.11344206794210808,
0.4490296254419104,
0.07868157334201661
],
[
-0.04988094773977894,
0.0858811769553548,
0.19204064606784066
],
[
0.013485591360679821,
0.5258090451001829,
-0.24876155148372694
],
[
0.02498608524339873,
-0.2825707378426445,
0.1624626730773962
],
[
0.11227391284401363,
-0.16905045693649184,
-0.375945601213028
],
[
0.007768794473962725,
-0.20902674322363785,
0.04341714248443843
],
[
-0.07123442389770485,
0.26358910452926704,
0.18518279351238578
],
[
0.028713825152988943,
-0.0072849128226413025,
-0.11403691841421076
],
[
0.16910979800191425,
-0.9026657939199871,
-0.10927672624157789
],
[
-0.21229554118444552,
0.42043067718680155,
-0.16998777837541712
],
[
0.25879008869598086,
-0.364797399911946,
0.2587783644646842
],
[
-0.23770832674056105,
0.20733315744401287,
-0.04491553009738795
],
[
-0.1088276059076096,
-0.2983275390625767,
-0.2816408726034474
],
[
0.07247343860424997,
-0.1966432810269083,
0.0926934181373004
],
[
-0.42966736598792915,
0.023332300143701776,
0.3270326738862273
],
[
0.42031914272328225,
-0.03509324679623397,
-0.25456484028729026
],
[
-0.026482004597127903,
-0.18232501213383231,
-0.080924398220235
],
[
-0.012838701756681574,
-0.10604994010958312,
-0.1296557542281392
],
[
0.07582142654837698,
0.18456619150590384,
0.08791162869648952
],
[
-0.10212756767605544,
-0.4669311896581193,
-0.48448349519464984
],
[
0.03161798923605801,
0.28828259821092095,
-0.025680077460851852
],
[
0.07884586684637068,
0.11138189424619506,
0.10687187042995737
],
[
0.5918191926697633,
0.4413492255012761,
-0.009607750437252495
],
[
-0.4229138488066009,
0.11070811090110849,
0.3986185161904286
],
[
-0.14203474270503183,
-0.00737556992692182,
0.11651541062590481
],
[
0.05434227485848195,
0.1367195521622914,
0.12364641720174432
],
[
0.5053780808258603,
-0.028616740290322115,
-0.1337739933152145
],
[
0.08602639287281832,
-0.058916936213052384,
-0.14725603655326508
],
[
0.12070450932143084,
-0.581707968773628,
-0.43724101371728347
],
[
-0.008579463361644153,
-0.017654635450040538,
0.046445696547799384
],
[
-0.020120529255297448,
-0.018479085451702213,
0.05226585178936834
],
[
-0.009682466700734962,
0.09054798665415138,
0.03786931851018066
],
[
-0.009772609584344574,
0.0944032018680589,
0.33257047055740246
],
[
-0.011311877740631023,
0.036551730885121266,
0.05779907189657242
],
[
-0.034491711455409524,
0.005418291787256855,
0.05530541017508665
],
[
-0.037679673926750964,
0.05891590777171057,
0.10527567804540176
],
[
0.002354616452073109,
-0.0744529824989651,
0.014544217455871547
],
[
-0.016476864425400167,
-0.012023353460894913,
0.0697177814509382
],
[
-0.03593101511327208,
-0.10598185729275532,
0.03918567200562987
],
[
0.009506037588547523,
0.009701595709692623,
-0.05681891587576077
],
[
-0.013206318114311418,
-0.06695399961102615,
0.017542741032051654
],
[
-0.007650318031386258,
-0.05679927264613221,
-0.01737227687964671
],
[
-0.0731874340058013,
-0.01762625046900659,
0.030148192292410808
],
[
-0.0012898197088305262,
0.020415177699725905,
-0.05861169482280329
],
[
-0.07407785851954006,
-0.04231722446937305,
-0.005242428317807411
],
[
-0.06467152831908098,
0.007432648421392253,
0.05050731993900808
],
[
-0.0469830571488949,
-0.05651999939976381,
-0.041886821767825724
],
[
0.041838587868894855,
-0.010794571745700787,
-0.050062467636608335
],
[
0.017210245946244603,
0.038575086380997506,
0.044955125089047615
],
[
0.038136147616313155,
-0.03396288691745102,
0.005427702025534413
],
[
-0.024554191301905778,
0.04046721276165883,
-0.09406407333559717
]
] | null | null | null | null | null | null | null | 0.924849
| 0.269133
| null |
CO_1338804693778124280444469
|
13388046937781242804444697906361793561232136288013939429858092070170384789438043716840032044612670278063857620166722036313518128173555411781478348682227319
|
3322766962099513050830236223268055754423275226247022971403402924864624130087544215226893276137666640232222792945220376567033771604476422567915646278215427
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.453252,
-1.273147,
2.609844
],
[
-2.716237,
-4.122589,
-0.708193
],
[
-2.892699,
-4.410214,
0.626244
],
[
-2.470671,
-1.667383,
-0.254092
],
[
-2.159431,
-2.782667,
-1.029904
],
[
-1.292126,
-2.634765,
-2.114423
],
[
-0.74508,
-1.396226,
-2.41778
],
[
-1.028624,
-0.293166,
-1.629102
],
[
-2.121761,
0.673699,
0.283544
],
[
-2.093162,
1.887747,
-0.274678
],
[
-2.183245,
4.656432,
-0.885085
],
[
-2.456805,
4.184079,
0.401703
],
[
-2.638197,
2.075166,
1.895511
],
[
-2.77574,
5.123872,
1.385647
],
[
-2.565331,
6.86976,
-0.074676
],
[
-2.826751,
6.428387,
1.152479
],
[
-2.239902,
6.018241,
-1.122118
],
[
-2.402601,
2.758185,
0.686056
],
[
-2.434692,
0.741953,
1.610805
],
[
-2.504833,
-0.393467,
2.566365
],
[
-3.444787,
-0.545713,
3.317165
],
[
-2.960445,
-5.027946,
-1.564172
],
[
0.441609,
-0.109189,
1.601957
],
[
2.013355,
-1.360195,
0.275817
],
[
4.297499,
-0.672855,
-0.493301
],
[
1.571428,
-0.14715,
0.80216
],
[
3.125666,
-1.402613,
-0.577657
],
[
1.329832,
-2.539972,
0.5722
],
[
4.325934,
-1.958896,
-2.371624
],
[
0.193913,
-2.499841,
1.360415
],
[
6.308373,
-0.503162,
-1.855847
],
[
3.216168,
-2.154355,
-1.728561
],
[
5.045375,
-1.04318,
-1.631445
],
[
6.059422,
0.735504,
0.218199
],
[
4.800885,
0.207023,
0.457498
],
[
-0.26928,
-1.280269,
1.856132
],
[
6.797435,
0.392151,
-0.92057
],
[
-1.881095,
-0.440066,
-0.536633
],
[
-3.091027,
-3.644203,
1.246344
],
[
-3.45355,
-5.233713,
0.778885
],
[
-1.637311,
-2.081283,
3.188497
],
[
-2.776208,
-4.7423,
-2.525517
],
[
-1.032714,
-3.499078,
-2.715206
],
[
-0.076325,
-1.293836,
-3.264757
],
[
-1.93253,
3.957539,
-1.675781
],
[
-2.618237,
7.944024,
-0.223972
],
[
-2.033943,
6.417304,
-2.108411
],
[
-0.595021,
0.677397,
-1.836449
],
[
-2.997399,
4.809596,
2.401555
],
[
-2.898157,
2.485774,
2.855916
],
[
2.095571,
0.77086,
0.568895
],
[
6.887105,
-0.780915,
-2.728103
],
[
-0.353864,
-3.410543,
1.575893
],
[
7.77769,
0.83385,
-1.061812
],
[
2.416859,
-2.803505,
-2.04874
],
[
6.486555,
1.429364,
0.933723
],
[
4.249033,
0.466743,
1.352636
],
[
1.685354,
-3.485406,
0.180872
],
[
0.102695,
0.833493,
2.012642
],
[
-3.174723,
-1.744335,
0.565264
]
] |
[
false,
false,
false
] |
C29H22N8O
|
C29H22N8O
|
A29B22C8D
|
[
"C",
"H",
"N",
"O"
] |
[
0.48333333333333334,
0.36666666666666664,
0.13333333333333333,
0.016666666666666666
] |
[
7,
6,
7,
6,
6,
6,
6,
6,
7,
7,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
8,
7,
6,
6,
6,
6,
7,
6,
7,
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
] | 60
| 4
| 0
|
[
0,
0,
0
] |
[
"OMol25_validation_data0052_25724"
] | null |
data/MD/9791/MD_1299972415519783647799791.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C29H22N8O1", "data_id": "orbnet_denali", "homo_energy": [-8.502905059350178], "homo_lumo_gap": [8.341568751611705], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [130.000054241296, 130.000054241296, 260.000108482592], "lowdin_charges": [0.14164, -0.468675, 0.127536, 0.033797, -0.154655, -0.030363, -0.056854, -0.000948, -0.037713, 0.166964, -0.014939, -0.150889, 0.06692, -0.090991, -0.14851, 0.058863, -0.060446, -0.221622, -0.131276, -0.429993, 0.094145, 0.127367, -0.004788, -0.193879, -0.153572, 0.003414, 0.027989, 0.004176, 0.120094, -0.009834, -0.01485, -0.123612, -0.235851, -0.092913, -0.02171, -0.25285, -0.096274, -0.176882, 0.070008, 0.100193, 0.158708, 0.042433, 0.112581, 0.11182, 0.111206, 0.103882, 0.10282, 0.115427, 0.111398, 0.120614, 0.119243, 0.11187, 0.113022, 0.099896, 0.126394, 0.101061, 0.103808, 0.121441, 0.123746, 0.120416], "mulliken_charges": [-0.044673, 0.301247, -0.340103, 0.333846, 0.780788, -1.011803, -0.964955, -0.662671, 1.133454, -1.44024, -0.346239, 0.587837, -1.445199, -0.225772, -0.254214, -0.677035, -0.483363, 0.60517, 1.048689, -0.359977, -0.64335, -0.88969, -0.53543, -0.114703, 0.544289, -0.55302, 0.188524, -0.587029, -0.751228, -0.604204, -0.729669, -0.071104, 0.153015, -0.782033, -0.381742, 0.561189, -0.384108, -0.414176, 0.16894, 0.299355, 0.289307, 0.253081, 0.374676, 0.46964, 0.42745, 0.363156, 0.374345, 0.488046, 0.333338, 0.433313, 0.646135, 0.436284, 0.310482, 0.371486, 0.425532, 0.372939, 0.529528, 0.583677, 0.542975, 0.965993], "n_basis": 1607, "n_scf_steps": 14, "nbo_charges": [-0.61437, 0.41625, -0.8119, -0.23478, -0.09769, -0.18808, -0.19915, -0.21423, -0.18259, -0.25055, -0.13419, -0.12293, -0.26686, 0.05621, 0.03511, -0.41116, -0.25346, 0.12956, 0.04148, 0.64865, -0.57245, -0.69011, -0.22061, 0.14242, 0.1653, -0.21849, -0.39069, -0.22153, -0.44174, -0.16919, -0.1918, 0.22072, 0.06507, -0.19715, -0.26963, 0.11678, -0.23084, 0.2297, 0.37826, 0.40244, 0.41453, 0.34135, 0.22176, 0.22603, 0.23305, 0.19545, 0.22071, 0.24561, 0.19051, 0.24353, 0.23314, 0.22671, 0.22395, 0.21527, 0.2033, 0.21394, 0.22116, 0.22797, 0.23221, 0.21806], "nl_energy": 25.832211333036835, "num_atoms": 60, "num_ecp_electrons": 0, "num_electrons": 260, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "orbnet_denali/orbnet_CHEMBL183002_conformers_456aaebba6dbe32a05ed3d4dcc97708487a08224ac01a617288f1a1bd692f992_2108483_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1299972415519783647799791486691489599770058703209067718850888149524592475750681387040797811178351173312180717597942359148884103306144976131819136162841355", "id": "MD_1299972415519783647799791"}
|
PO_1001818045173227222927500
|
10018180451732272229275002041419683630045073092170169640080017124262544890033717308451057199709620124810940071082347435869509832115879837998407368601152748
| 2025-06-18T14:10:44
|
DS_lcjsp7ctc1hy_0
| 1
|
ORCA
|
ωB97M-V
| -150,338.446349
|
[
[
-0.3735326207148072,
-0.20742638565164792,
0.304710508828451
],
[
1.2004223423495914,
1.058121387603232,
-0.8838652177048354
],
[
-0.4104427634075491,
-0.3141717577965627,
0.2627461940055199
],
[
-0.01717887848531941,
-0.03355819524944894,
-0.11389705039172464
],
[
0.11761990520494126,
-0.09954206614274608,
-0.015010615604382204
],
[
0.03459424705718794,
0.09642686589633767,
0.1400721166703895
],
[
-1.5343868137237497,
-0.44003611159605366,
0.9580694202432166
],
[
0.24970386086316002,
-0.038342350105345986,
-0.4918174132472284
],
[
0.07812888896492812,
-0.9452466593273331,
-0.6859074857989601
],
[
0.09019379145603215,
0.9207747433327722,
0.26399029949670694
],
[
-0.23174742930136544,
0.13396692891093798,
-0.32115004083314347
],
[
0.1755285575264835,
-0.008869072443497739,
0.3616618879490368
],
[
-1.4707784880638315,
-0.8224978143066533,
0.09046807676189277
],
[
0.7492366924787113,
-0.0926783514716429,
-1.399723424336138
],
[
-0.2917197520193829,
0.21066998679958127,
0.9077888201980105
],
[
0.6097311441435246,
0.45010691774745587,
0.2746382669291328
],
[
0.4174894892154273,
-0.00178131182608134,
0.9566786590166876
],
[
0.4826990980445431,
0.31757785267650196,
-0.7561424704006944
],
[
0.17549143079404417,
-0.17299761480635714,
-0.186793538341928
],
[
-0.006518415490590598,
0.25084723052491686,
0.022514843543164405
],
[
0.19565443467675833,
-0.15974023457942485,
0.005318635821235504
],
[
-0.18061209165698133,
-0.022865439196587307,
0.13652795354031227
],
[
0.0568986715018181,
0.06000353591274133,
-0.03395213970542912
],
[
-0.12785263944561145,
-0.014982282045415348,
0.07459681002061719
],
[
-0.04346177683867297,
-0.07664176278467141,
-0.11341784814850846
],
[
-0.16826395642034295,
-0.08189051601673096,
-0.1103126752051827
],
[
0.05018073839091644,
0.10491916885426346,
0.5068570308974496
],
[
0.03827807252148289,
-0.09037633979420334,
-0.12614871783050127
],
[
0.009386584126696337,
-0.10016319329113199,
0.2765909170827596
],
[
-0.08937042131777936,
-0.0746809879444443,
0.004432736449400703
],
[
0.2952057053695137,
0.15479070635576483,
-0.36281507922560796
],
[
-0.10508392515722136,
0.1684260901978792,
-0.13504890062458877
],
[
-0.027219499883339573,
0.03773330714272634,
0.1928770774111344
],
[
-0.1684736556099379,
0.5514525614713335,
-0.4323448101771962
],
[
-0.6408887001908544,
-0.502335128583714,
0.6616134387344651
],
[
0.23644642921416065,
0.08864773558688975,
-0.2732990820358954
],
[
0.1300039330444088,
-0.07584605771851333,
-0.1433315558149867
],
[
0.05659990929202241,
0.08966656100215345,
0.07588256738614757
],
[
0.20803928526929935,
-0.13703353530394585,
0.019126077899834643
],
[
0.2785374480104027,
0.636833967356636,
-0.26881667186968533
],
[
-0.40368569810359156,
-0.019947031200934166,
-0.29601745412060393
],
[
0.690931935974371,
1.272605863339585,
-0.44334481308092344
],
[
-0.2140145808872803,
-0.2605907866413553,
-0.08052006650670257
],
[
-0.32326693306905724,
0.31295315765065246,
0.03943368063520726
],
[
-0.34698541293660856,
-0.15273798885957993,
-0.11338128705880714
],
[
-0.7483240022099222,
1.2560414785559968,
-0.1642332891135227
],
[
-0.8887035199973786,
-1.167376670842833,
-0.39337490516507806
],
[
0.5068614531952194,
0.6532242370210557,
0.3447413025067129
],
[
1.0656776546739097,
-0.8102772572184662,
0.20855144905752054
],
[
0.01222405378874906,
0.2412522327603028,
-0.10697368612279651
],
[
0.8803975706105888,
-1.4706307010430133,
0.5838543258539847
],
[
-0.0958421969935189,
-0.20970176069833457,
0.11004162948954876
],
[
-0.03235152502310372,
-0.3023394373149089,
0.00858769089237863
],
[
0.2026539550270475,
-0.22398485689752065,
0.12685535987645868
],
[
0.12331839583577416,
-0.030372032550455664,
0.19420788050743606
],
[
0.0001827540264395682,
-0.14235818750703097,
0.04377072061775257
],
[
0.1511905960166932,
0.02873207998680606,
0.12245980158156437
],
[
-0.04676101666319821,
-0.030363136532849014,
-0.08701765606012152
],
[
-0.12740778714321171,
0.06416183279008014,
0.005681572770760116
],
[
-0.19044018565171653,
1.0798281333620696,
-0.24610431616682638
],
[
-0.030558386121591567,
-0.33131129840055784,
0.10328034757608985
],
[
-0.05749681298621457,
-0.36727630350017676,
0.4310794673723008
],
[
-0.252812016286377,
0.07748385055534512,
0.04946674298936512
],
[
-0.16611358841875323,
-0.07656714936532313,
-0.26234900995931304
],
[
-0.037857337168548576,
-0.075908381263827,
-0.046854964779772516
],
[
0.23015931018134306,
0.04018284873064847,
0.027436758116796852
],
[
-0.3378575332294444,
0.4803757976313281,
-0.3818632012717334
],
[
0.38733080682133003,
-0.9051074679316444,
0.6539775188818642
],
[
-0.12740048520968486,
0.19068505753520137,
-0.17264743052947096
],
[
-0.26009106699337,
-0.14576901321714253,
0.03763066869681374
],
[
0.029335517944112852,
0.06923616237056876,
0.05926624631479801
],
[
-0.03070792149269069,
-0.06185421610732772,
-0.04240983561220301
],
[
-0.2738004986120947,
0.7605164314274107,
-0.9416705116715257
],
[
0.38905596575014856,
-0.11130208719807062,
0.7391152355912248
],
[
0.9969572042141913,
1.2246667671193439,
0.02141220015854323
],
[
-0.6510875472893121,
-0.8763695772512572,
0.27676683197427615
],
[
-0.5044875534679873,
0.3339555239344846,
-0.019077021247830325
],
[
0.5270023970111517,
0.03906102491500254,
-0.491231818747202
],
[
-1.0660419800192458,
0.041593561719208715,
-0.6027976497273797
],
[
0.5820181981043848,
-0.2525790229003901,
0.7043356119821756
],
[
0.028621779652896976,
-0.07271363107962961,
-0.05821898449643329
],
[
0.10960366774413914,
-0.2889719624423359,
0.05096070830454485
],
[
0.02910581557041967,
-0.1979208622837713,
0.04532387273215346
],
[
0.21409690761669217,
-0.003826830232873569,
0.07479154538868883
],
[
-0.16567531814094108,
-0.08297649865161483,
0.10700988725802821
],
[
0.3331036659710637,
-0.16100825133180904,
-0.05145436014861346
],
[
-0.16701455445624552,
-0.041099447076536295,
-0.2026685074720341
],
[
0.11012040809633139,
-0.057616266448065764,
0.0702553477403021
],
[
-0.05495394034652322,
-0.07718704238409888,
-0.13602741113925354
],
[
0.0697836531188811,
0.19004151036556402,
-0.005537950937376403
],
[
-0.11677570912951685,
0.07869376037191705,
-0.042194737105563526
],
[
0.05848056855172257,
0.05601513754506947,
0.08227895831153245
],
[
-0.8717722387650998,
-0.20274229813830894,
-1.0362360015833223
],
[
0.3650640233298101,
0.3134170875399428,
0.4705127880530384
],
[
-0.39197051709076997,
-0.5585121942180515,
0.21711543437697042
],
[
0.3352282715170411,
0.5969299804958191,
-0.609537591482996
],
[
0.2565478294605005,
-0.024005363579849077,
0.3672368113526513
],
[
-0.03525743745645387,
0.0927864406566671,
-0.6549657995892761
],
[
0.022351475636017953,
0.202866225319997,
0.23304516800852793
],
[
0.05789661955784306,
-0.008291191253534919,
-0.06542193054413237
],
[
0.13021774599937103,
0.19357045256378244,
0.06125576609052871
],
[
-0.017483708499031782,
0.03863437602435282,
0.1502162506894628
],
[
0.061012179758721106,
-0.05177374260731244,
-0.012706238511856495
],
[
-0.03322626580637989,
0.8612537520976078,
-0.15703481678566047
],
[
-0.039702618046090474,
-0.7480088877827917,
0.14334045183259334
],
[
-0.18681004482546407,
-1.219678620923299,
-0.9933421814756634
],
[
0.2750911410739987,
0.8806919619446817,
0.8260527760708193
],
[
-0.010030645517004607,
-0.10571955332852678,
0.28072915935393317
],
[
0.10849984165197488,
-0.14579878659398793,
0.0008522693399576262
],
[
-0.0223614515170335,
-0.07246994190368783,
0.045130782870228696
],
[
-0.6500888793243478,
0.5407537376145553,
0.45932771712985254
],
[
0.108803951756748,
-0.22368573473325531,
0.20186107817457938
],
[
1.280540699668183,
0.8436474019685652,
0.43723854545806307
],
[
-0.8165523434875848,
-0.760115442148239,
-0.32320954604218427
],
[
-0.02023658886072066,
0.05105326802530772,
0.526319357693989
],
[
-0.42187352896729335,
0.3216589136090709,
-0.28055874662359526
],
[
-0.5983692327316146,
-0.10102595273277606,
-0.6517739804629028
],
[
1.0948903252997433,
-0.1853885332028148,
-0.1999049827424575
],
[
-0.620771513369918,
0.5473949490013579,
1.3903094836697496
],
[
-0.07619135689902591,
-0.336778081197081,
-0.9071174536900771
],
[
0.24297518054023648,
0.08560920564251326,
0.057701112858765044
],
[
0.017730071622462276,
-0.2403342974406706,
0.027636892801913
],
[
0.14046498126296073,
0.049358191005737115,
-0.200071230285361
],
[
-0.1336782968483591,
0.07440253745114934,
-0.09103906739486547
],
[
0.10162188306828766,
-0.003113657584395693,
-0.18449857148767987
],
[
0.09643699604355449,
-0.04273446312174521,
0.11504535657192216
],
[
0.08254085089922428,
-0.04196950845170722,
-0.09023888860887049
],
[
0.05343529243914006,
0.23415063960683907,
0.011965246525082669
],
[
-0.32171912884963383,
0.010690442059842565,
-0.15589998318704068
],
[
0.026328561148929903,
-0.15263051673936084,
0.1654395993853983
],
[
0.1325256197924589,
-0.13718240218817282,
0.03191119786260794
],
[
0.16155049702927815,
-0.14199684464158616,
-0.04557486384162209
],
[
0.0423974428940342,
0.09005001535644716,
0.008281626749056088
],
[
0.13138723807120983,
0.36215970498053973,
0.06639704720236915
],
[
0.10805406375236751,
-1.7481910783566297,
0.3579478777313598
],
[
0.05723646306053548,
0.29288235353423153,
-0.03242017348266951
],
[
-0.193658281454373,
-0.01657189240538338,
-0.08820648282918635
],
[
-0.06448008396330311,
0.023682278732319588,
-0.05861925386666558
],
[
0.08632047567450878,
0.009620914486427658,
-0.030946519883990515
],
[
-0.8119165412952437,
0.8088694752877302,
-0.43333977575333
],
[
0.18057856446923834,
0.1264775619495449,
0.4334588178386445
],
[
0.49797787972880214,
0.2316392886942742,
0.8831205233292309
],
[
-0.13721973460888048,
0.101886912402072,
-0.375208465881286
],
[
-0.7069380313755578,
-0.1256165508581819,
0.0748479553962871
],
[
-0.3344673277682361,
-0.4014675043955095,
-0.5070077489760918
],
[
-0.8091393382958211,
0.08472078658939101,
-0.26730177777319974
],
[
-0.7280952295033993,
-0.32576933654194845,
0.08646646292297865
],
[
0.5957855823927205,
-0.4721746464172686,
1.1073235126353496
],
[
0.18027697404575266,
0.7703337782101239,
-0.9892593207707465
],
[
-0.22058385280222337,
-0.44464779683892924,
0.20516977965944924
],
[
-0.3624720940381145,
-0.12474150154250319,
-0.42018426264130393
],
[
1.133311454011872,
0.4635672094511273,
0.42941395804130716
],
[
1.462799068803066,
0.6778960820124645,
0.08735740165738833
],
[
0.14917325690266653,
-0.04030291925730474,
0.021146090961349992
],
[
0.32145492226892286,
-0.23161080086910601,
0.28057417324372247
],
[
-0.10314017102120118,
0.04883898239432453,
-0.18324875814704572
],
[
0.2880015251922044,
0.031679078651761505,
-0.09982329342766391
],
[
-0.05680595751485396,
-0.3387982485247977,
0.3705798113562705
],
[
-0.21026704348186023,
0.001928327515893024,
-0.23782551763146026
],
[
-0.12137381894668052,
0.07952304404788524,
-0.17902217276461074
],
[
-0.03216074915419804,
-0.06523444568752047,
0.12801631588516046
],
[
0.039698761391058685,
0.10964614237155589,
-0.1596093654186796
],
[
-0.030178017091323284,
-0.004964851999652997,
0.09398025536623969
],
[
0.18877195095116717,
0.11845227420493487,
-0.03143096717804993
],
[
-0.324220401037049,
0.3550168713292695,
-0.41478175742864387
],
[
-0.29998821471926373,
-0.29345262425826496,
-0.3932515950481951
],
[
0.003746766074413691,
-0.321904505401495,
0.4156666283591368
],
[
0.04557337260167646,
0.1357801738406825,
-0.11614419472357866
],
[
0.021391065688969042,
0.02122810915835931,
-0.044652197691817594
],
[
0.14149306265030073,
0.10451853952956151,
0.2424770035542639
],
[
0.14001832918821283,
0.13456712727801806,
-1.584473192621555
],
[
-0.5304150224936115,
0.6533604026547113,
1.373485160337019
],
[
1.0369777649011023,
-2.0273161263276753,
-1.8315161157789839
],
[
-0.8511098237668028,
1.2318410196536065,
1.275067334847072
],
[
0.4763152026814612,
-0.268867065495434,
-0.19315249400247103
],
[
0.2988083353898727,
-0.15096187066227473,
-0.08276803359163001
],
[
-0.3239144911599277,
0.42646192001377686,
-0.05712965942718855
],
[
0.008889692692401021,
0.22134932169293228,
-0.011899889077810668
],
[
-0.2611781294916628,
0.5470845139823326,
-0.2819142837341675
],
[
-0.8403080015096425,
-0.5966189798340559,
-0.5869114191645808
],
[
-0.6233422053479053,
-0.63099961962455,
-0.2527321063941184
],
[
1.2698123081228274,
-1.0376173011495065,
0.6057824950337137
],
[
0.8039006123668441,
1.1547983704338978,
0.42251512209838127
],
[
0.38334035157097457,
-0.3917978932115472,
0.3750317796587631
],
[
0.39013325805569415,
0.09657979512386476,
0.41481034809794626
],
[
-0.43861495992787397,
-0.6862124700788738,
1.4592595336590268
],
[
-0.08786226351208266,
0.08488574858061729,
0.09327623584570391
],
[
-0.04422400613915516,
0.16609780184415643,
-0.019484181175052746
],
[
-0.17726461793352521,
0.028486385350247743,
0.015880625557486046
],
[
0.05500757356249858,
0.11232934583233715,
-0.0685807367034335
],
[
-0.11928438609459302,
0.12501151881679534,
-0.08843284276851864
],
[
-0.30651691462327246,
-0.11609488096123889,
0.06367116342590276
],
[
-0.33676347733002737,
0.24796980591673487,
-0.020608833204388652
],
[
0.30824788424567223,
-0.09271645522335693,
-0.09473842232342174
],
[
0.030921683025585817,
0.03610908973160641,
-0.28178362026169057
],
[
-0.030523521960104227,
-0.20540791525214525,
0.10978847865326233
],
[
-0.013890283028681904,
0.09470150127925075,
-0.0028830296134948878
],
[
-0.12784189223358958,
0.17142034574249082,
-0.06727898707503797
],
[
-0.13007648958107348,
-0.12697501902657823,
-0.022398218295003196
],
[
0.5983826538911252,
0.6187680582140057,
0.6092017539628282
],
[
-0.6006212621598421,
-1.4454905038645443,
0.5002756233746732
],
[
0.023844566776057143,
0.67590892765182,
-1.2805203879516822
],
[
-1.4054989452234725,
0.07186742954358866,
0.18887700623423298
],
[
-0.5390495588891095,
-0.21596178030179553,
0.06368890403904899
],
[
1.9081523249804098,
0.19511378306336905,
-0.29110638960312757
],
[
0.4149185401271045,
0.036378181408690896,
-0.06786926098316962
],
[
-0.9865271635020949,
0.37882302582120997,
-0.42965739010691356
],
[
0.556934873732118,
-0.34726216650168956,
0.6782050257915442
]
] | null | null | null | null | null | null | null | 2.922291
| 0.615184
| null |
CO_8450590886134780967056342
|
8450590886134780967056342389642761498946832624929802432400520215791303573578914687413257651012992732469583795556863360280707423904539505194929081125282952
|
12667616737961720762537223076637267761982054778304214404374032079079629527688347599130663450979585663728954221373976449593741048641311155684687709501551959
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
6.88253,
-8.32405,
1.53319
],
[
6.28528,
-7.26177,
2.43697
],
[
6.85511,
-6.17619,
2.54751
],
[
7.85154,
-8.60257,
1.94735
],
[
6.23768,
-9.20024,
1.46571
],
[
7.02522,
-7.91844,
0.53158
],
[
5.12836,
-7.54704,
3.02494
],
[
4.37426,
-6.67675,
3.92349
],
[
3.43543,
-7.57557,
4.75546
],
[
3.23796,
-8.74834,
4.42265
],
[
3.61621,
-5.57307,
3.13758
],
[
2.73223,
-6.05175,
1.97873
],
[
3.22114,
-5.99475,
0.65713
],
[
1.44616,
-6.57044,
2.23534
],
[
2.43993,
-6.50686,
-0.40574
],
[
0.6781,
-7.07836,
1.17309
],
[
1.16334,
-7.05027,
-0.14398
],
[
0.435,
-7.56672,
-1.18013
],
[
4.69152,
-8.45514,
2.957
],
[
5.08383,
-6.2077,
4.6051
],
[
4.34775,
-4.86835,
2.74222
],
[
3.02671,
-4.9852,
3.84113
],
[
4.2047,
-5.59272,
0.46373
],
[
1.08536,
-6.61881,
3.25214
],
[
2.82185,
-6.47255,
-1.41538
],
[
-0.29277,
-7.49737,
1.39274
],
[
-0.34551,
-8.06667,
-0.93024
],
[
3.07383,
-6.06026,
6.08487
],
[
2.85683,
-7.01379,
5.8323
],
[
1.93748,
-7.73629,
6.70836
],
[
2.08772,
-8.81565,
6.68612
],
[
2.09058,
-7.42561,
7.74187
],
[
0.906,
-7.54126,
6.4149
],
[
-2.13098,
-4.86169,
9.14545
],
[
-0.89853,
-4.92482,
8.25398
],
[
-0.22174,
-5.94996,
8.25863
],
[
-1.86323,
-4.98963,
10.19428
],
[
-2.67575,
-3.92449,
9.03139
],
[
-2.82445,
-5.65214,
8.85844
],
[
-0.61049,
-3.84852,
7.5057
],
[
0.46442,
-3.75325,
6.50938
],
[
1.8734,
-3.65858,
7.11568
],
[
2.66398,
-2.81031,
6.7132
],
[
0.19879,
-2.57432,
5.54464
],
[
-1.20463,
-2.46907,
4.95275
],
[
-1.89057,
-3.62376,
4.50718
],
[
-1.81579,
-1.20427,
4.78021
],
[
-3.16214,
-3.5174,
3.91481
],
[
-3.09437,
-1.09287,
4.18446
],
[
-3.75864,
-2.24843,
3.73613
],
[
-4.95847,
-2.16463,
3.09296
],
[
-1.21054,
-3.03698,
7.54364
],
[
0.45058,
-4.67006,
5.91999
],
[
0.9126,
-2.61143,
4.72171
],
[
0.41451,
-1.62986,
6.0442
],
[
-1.43273,
-4.59632,
4.61162
],
[
-1.31276,
-0.29642,
5.07879
],
[
-3.69262,
-4.39841,
3.58493
],
[
-3.53035,
-0.1183,
4.02151
],
[
-5.21036,
-1.25501,
2.91764
],
[
1.45298,
-5.18776,
8.31795
],
[
2.18811,
-4.54451,
8.0612
],
[
3.48225,
-4.63086,
8.72459
],
[
4.02724,
-3.68809,
8.67693
],
[
3.32839,
-4.86555,
9.77785
],
[
4.0724,
-5.42946,
8.27506
],
[
5.08326,
-0.249,
-1.15716
],
[
3.64439,
-0.65194,
-1.47043
],
[
3.15065,
-1.62785,
-0.90513
],
[
5.78997,
-1.03513,
-1.42296
],
[
5.37269,
0.64968,
-1.70186
],
[
5.16615,
-0.05696,
-0.08741
],
[
2.96351,
0.07572,
-2.36317
],
[
1.57847,
-0.16083,
-2.75546
],
[
1.34315,
0.44026,
-4.14253
],
[
1.98513,
1.42998,
-4.51891
],
[
0.61583,
0.41154,
-1.67838
],
[
0.72248,
1.90464,
-1.38761
],
[
1.71068,
2.38054,
-0.49902
],
[
-0.10547,
2.82283,
-2.05952
],
[
1.80942,
3.74119,
-0.24402
],
[
0.02088,
4.18524,
-1.80323
],
[
0.96845,
4.63999,
-0.89696
],
[
3.35646,
0.89564,
-2.80297
],
[
1.45267,
-1.24191,
-2.81503
],
[
0.7551,
-0.12987,
-0.74266
],
[
-0.41164,
0.19325,
-1.96952
],
[
2.34428,
1.67078,
0.01205
],
[
-0.84555,
2.45945,
-2.7571
],
[
2.54991,
4.09537,
0.45786
],
[
-0.62189,
4.88998,
-2.30977
],
[
1.03741,
5.69621,
-0.68236
],
[
0.40226,
-0.16069,
-4.87707
],
[
-0.07483,
0.34863,
-6.16815
],
[
-1.02645,
1.5254,
-5.9405
],
[
-1.76285,
1.5455,
-4.94514
],
[
-0.76075,
-0.75476,
-6.99782
],
[
0.46056,
-1.99377,
-7.50147
],
[
-0.07067,
-0.98394,
-4.53253
],
[
0.79561,
0.71612,
-6.71163
],
[
-1.21926,
-0.35762,
-7.90344
],
[
-1.56473,
-1.22978,
-6.43562
],
[
0.46348,
-2.65813,
-6.34237
],
[
-1.05585,
2.44222,
-6.91492
],
[
-2.00951,
3.55804,
-6.94315
],
[
-3.41308,
2.97712,
-7.16332
],
[
-3.58049,
2.01529,
-7.92377
],
[
-0.50166,
2.29814,
-7.74692
],
[
-1.77209,
4.22461,
-7.77226
],
[
-1.9454,
4.12948,
-6.01717
],
[
-4.40561,
3.55017,
-6.48497
],
[
-5.77102,
3.05992,
-6.42509
],
[
-6.68168,
4.26757,
-6.14174
],
[
-6.16492,
5.33185,
-5.78405
],
[
-5.88329,
1.96818,
-5.31964
],
[
-5.42321,
2.3856,
-3.93521
],
[
-4.10046,
2.32895,
-3.54458
],
[
-6.10696,
2.8818,
-2.84294
],
[
-4.02693,
2.7538,
-2.29117
],
[
-5.21109,
3.10968,
-1.80186
],
[
-4.29024,
4.40197,
-5.95466
],
[
-6.03623,
2.65194,
-7.40045
],
[
-5.31601,
1.08547,
-5.61478
],
[
-6.91404,
1.62632,
-5.22597
],
[
-3.31926,
2.01155,
-4.10053
],
[
-7.16399,
3.09121,
-2.77057
],
[
-3.11754,
2.78183,
-1.70925
],
[
-8.33696,
3.17169,
-6.56015
],
[
-8.00207,
4.08971,
-6.30483
],
[
-8.96232,
5.17143,
-6.08625
],
[
-8.62957,
6.09472,
-6.56049
],
[
-9.9341,
4.90315,
-6.50068
],
[
-9.09144,
5.35468,
-5.01955
],
[
6.28069,
7.08239,
1.17657
],
[
4.88115,
7.01009,
0.60939
],
[
4.31763,
5.92405,
0.49985
],
[
6.35807,
6.48716,
2.08643
],
[
6.98444,
6.66108,
0.4587
],
[
6.57744,
8.10609,
1.40478
],
[
4.30767,
8.15806,
0.26088
],
[
3.02508,
8.28203,
-0.43197
],
[
3.28731,
9.25638,
-1.57572
],
[
4.13247,
10.12964,
-1.42241
],
[
1.95764,
8.86684,
0.51674
],
[
1.48183,
7.96325,
1.62668
],
[
2.18139,
7.66652,
2.7497
],
[
0.22598,
7.21689,
1.71553
],
[
1.43026,
6.82097,
3.54103
],
[
0.22554,
6.4991,
2.94948
],
[
-0.92567,
7.08277,
0.90633
],
[
-0.85777,
5.69856,
3.34462
],
[
-2.00875,
6.25561,
1.27372
],
[
-1.98097,
5.56238,
2.50114
],
[
4.83461,
9.01867,
0.21854
],
[
2.67204,
7.33438,
-0.8387
],
[
1.0836,
9.13789,
-0.07544
],
[
2.305,
9.80605,
0.94724
],
[
3.14584,
8.07983,
3.00546
],
[
1.76107,
6.47802,
4.43157
],
[
-0.95694,
7.60841,
-0.0366
],
[
-0.81992,
5.16917,
4.28521
],
[
-2.87294,
6.14027,
0.63632
],
[
-2.80251,
4.91844,
2.77829
],
[
1.86518,
8.35551,
-2.69477
],
[
2.54582,
9.10131,
-2.67024
],
[
2.65225,
9.98483,
-3.82288
],
[
3.1735,
10.92035,
-3.61991
],
[
3.17723,
9.4589,
-4.62031
],
[
1.6484,
10.22628,
-4.17229
],
[
1.29077,
-5.6011,
-4.61442
],
[
0.53436,
-4.4825,
-3.94378
],
[
0.09286,
-4.39937,
-2.62595
],
[
-0.54812,
-3.18596,
-2.51595
],
[
-1.29992,
-2.54568,
-1.44834
],
[
-0.8495,
-2.68399,
-0.17033
],
[
0.51801,
-3.08378,
0.20363
],
[
-1.63462,
-2.13695,
0.94562
],
[
-1.41176,
-0.64992,
1.17713
],
[
-0.30299,
-0.15895,
1.88304
],
[
-0.13261,
1.21827,
2.05504
],
[
-1.10673,
2.06288,
1.51515
],
[
-2.21806,
1.62301,
0.8643
],
[
-2.34627,
0.2748,
0.6989
],
[
-2.31726,
-1.90406,
-1.73026
],
[
-0.56973,
-2.63292,
-3.75276
],
[
0.17353,
-3.41723,
-4.63683
],
[
0.7582,
-5.99013,
-5.48225
],
[
2.27131,
-5.2688,
-4.95533
],
[
1.46952,
-6.41642,
-3.91343
],
[
0.21751,
-5.14474,
-1.8544
],
[
1.03793,
-2.26449,
0.70017
],
[
0.52107,
-3.9296,
0.89114
],
[
1.15618,
-3.36326,
-0.63466
],
[
-1.39941,
-2.68812,
1.85612
],
[
-2.69709,
-2.31574,
0.78048
],
[
0.44875,
-0.82644,
2.27769
],
[
0.73037,
1.61259,
2.57097
],
[
-0.99411,
3.13214,
1.6171
],
[
-3.22481,
-0.04375,
0.15753
],
[
-3.09843,
-0.82246,
-4.22369
],
[
-2.58233,
0.02538,
-4.34535
],
[
-2.94005,
-1.17993,
-3.30329
],
[
-5.83258,
0.31689,
2.40865
],
[
-5.50092,
1.07353,
1.84518
],
[
-6.83004,
0.35735,
2.46741
],
[
-4.92419,
2.36837,
0.88549
],
[
-3.93212,
2.24275,
0.89079
],
[
-5.2112,
2.71737,
-0.0066
]
] |
[
false,
false,
false
] |
C73H99N17O18S
|
C73H99N17O18S
|
A99B73C18D17E
|
[
"C",
"H",
"N",
"O",
"S"
] |
[
0.35096153846153844,
0.47596153846153844,
0.08173076923076923,
0.08653846153846154,
0.004807692307692308
] |
[
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
6,
8,
6,
16,
1,
1,
1,
1,
1,
7,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
7,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
8,
1,
1,
1,
7,
6,
6,
8,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
7,
6,
1,
1,
1,
6,
6,
6,
6,
6,
7,
6,
6,
6,
6,
6,
6,
7,
6,
8,
8,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
1,
1,
8,
1,
1,
8,
1,
1
] | 208
| 5
| 0
|
[
0,
0,
0
] |
[
"OMol25_validation_data0049_20556"
] | null |
data/MD/0430/MD_1176189475454238736080430.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C73H99N17O18S1", "data_id": "biomolecules", "homo_energy": [-7.853369274948532], "homo_lumo_gap": [7.844008558156149], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [407.999986064215, 407.999986064215, 815.999972128431], "lowdin_charges": [0.004805, -0.549622, 0.025638, 0.0844, 0.072569, 0.083525, 0.10597, -0.186522, -0.440388, 0.045918, -0.080762, -0.208442, -0.008984, -0.027839, -0.004335, -0.015715, -0.328874, 0.028275, 0.128578, 0.154219, 0.116904, 0.104993, 0.116548, 0.105485, 0.107277, 0.108709, 0.109345, 0.114298, 0.041728, -0.053508, 0.087797, 0.074297, 0.077311, 0.015159, -0.508776, 0.012089, 0.087917, 0.074327, 0.088686, 0.13274, -0.194277, -0.463783, 0.050255, -0.098848, -0.23724, -0.043737, -0.034354, -0.011439, -0.004474, -0.312941, 0.041599, 0.147816, 0.139764, 0.120673, 0.119849, 0.102743, 0.107123, 0.111385, 0.111661, 0.027954, 0.076952, 0.026019, -0.044293, 0.087655, 0.086086, 0.076049, 0.009665, -0.526792, 0.019529, 0.083095, 0.073274, 0.083716, 0.11669, -0.171761, -0.407024, 0.064147, -0.065157, -0.197061, -0.043492, -0.037231, -0.061786, -0.073064, -0.081785, 0.138684, 0.138157, 0.099962, 0.113668, 0.109552, 0.086981, 0.089578, 0.098074, 0.074956, 0.139283, -0.276248, -0.387412, 0.006407, -0.479236, 0.7345, 0.096884, 0.13593, 0.077925, 0.07784, -0.196186, 0.107012, -0.047348, -0.462388, 0.047718, 0.156311, 0.133351, 0.126101, 0.111733, -0.193624, -0.442598, 0.051198, -0.049678, -0.225312, 0.126983, -0.072842, -0.180216, 0.029643, 0.137847, 0.152317, 0.121367, 0.113933, 0.090967, 0.104698, 0.112866, 0.140229, 0.028416, -0.054467, 0.087346, 0.083423, 0.086423, 0.005062, -0.545483, 0.027619, 0.083588, 0.086189, 0.073814, 0.111492, -0.196373, -0.468066, 0.054764, -0.076333, -0.165007, -0.047804, -0.123184, 0.0742, -0.197445, -0.037102, -0.024559, -0.084347, -0.10074, 0.133344, 0.137491, 0.115045, 0.128304, 0.128986, 0.151967, 0.096601, 0.09875, 0.096331, 0.097993, 0.144993, 0.035042, -0.05094, 0.087983, 0.084658, 0.082397, 0.002879, -0.28579, 0.064511, -0.14306, -0.363087, -0.026205, -0.016174, -0.083071, -0.173855, -0.0308, -0.045242, -0.101078, 0.061966, -0.056702, 0.065681, -0.027552, 0.113397, 0.087703, 0.086958, 0.071445, 0.108818, 0.073978, 0.086977, 0.072981, 0.113332, 0.132817, 0.108773, 0.108533, 0.092553, 0.123564, -0.106106, -0.001213, 0.013353, -0.102401, 0.009404, 0.085965, -0.131245, 0.003672, 0.015484], "mulliken_charges": [-1.083843, 0.7442, -0.671528, 0.312001, 0.296332, 0.283729, -0.02863, -0.266748, 0.166341, -0.737271, -1.60865, 0.605413, -0.611669, -0.2353, -0.549126, -0.830841, 0.773799, -0.533429, 0.24613, 0.670937, 0.621675, 0.224004, 0.626923, 0.392653, 0.422071, 0.364529, 0.290713, 0.028705, 0.087921, -1.054424, 0.405795, 0.323483, 0.301043, -1.218322, 0.74909, -0.66155, 0.311171, 0.343101, 0.313902, -0.047487, 0.49335, 0.24376, -0.707992, -1.340366, 0.511081, -0.316115, -0.354729, -0.732641, -0.454424, 0.253242, -0.59447, 0.374897, -0.141118, 0.427087, 0.475048, 0.403727, 0.412985, 0.425199, 0.460591, 0.352113, 0.139644, 0.018962, -1.002786, 0.34304, 0.358234, 0.304482, -1.359278, 0.586201, -0.520047, 0.378407, 0.338704, 0.311779, 0.172528, 0.437006, -0.792595, -0.763749, 0.028221, 0.414975, -1.03042, 0.048816, -0.5933, -1.467314, -0.003224, 0.384609, 0.842548, -0.584657, 0.18405, 0.591557, 0.48569, 0.587717, 0.482828, 0.474287, 0.725318, -0.420018, -0.532062, 0.051792, -0.879455, -0.274677, -0.236993, 0.6964, 0.50378, 0.308591, 0.429256, 0.035098, -0.822765, 0.688045, -0.721532, 0.351578, 0.475655, 0.241439, -0.092312, -0.284685, 0.255218, -0.694289, -1.401616, 0.651122, 0.994459, -0.927831, -0.372981, -0.747507, 0.305808, 0.542039, 0.31971, 0.692879, 0.109217, 0.454638, 0.61227, 0.28403, -0.139863, -0.86915, 0.281462, 0.34572, 0.292117, -1.264914, 0.721357, -0.590135, 0.330095, 0.303617, 0.345193, -0.142215, 0.755052, 0.366989, -0.720257, -1.38377, 0.406226, -0.657159, 1.234326, -0.000213, -0.77161, 0.047442, -0.904252, -0.928846, -0.602118, 0.340568, -0.119134, 0.380957, 0.387804, 0.466251, 0.192901, 0.373457, 0.401941, 0.468653, 0.493305, 0.173183, -0.070964, -0.936428, 0.325848, 0.308212, 0.328909, -1.386037, 0.130354, 0.005432, -0.653669, 1.017434, 0.753475, -1.061556, -2.431917, 2.183245, -0.229832, -0.801853, -0.938423, -0.290025, -0.973968, -0.876162, -0.201186, -0.633531, 0.343938, 0.341906, 0.32628, 0.822889, 0.22695, 0.118333, 0.501997, 0.187384, 0.640872, 0.303113, 0.628931, 0.453779, 0.708846, -0.753862, -0.114894, 0.477056, -0.653754, 0.428147, 0.241095, -0.856319, 0.454321, 0.516053], "n_basis": 4987, "n_scf_steps": 14, "nl_energy": 81.3850412904389, "num_atoms": 208, "num_ecp_electrons": 0, "num_electrons": 816, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "pdb_pockets_300K/5fzk_ABS03_state0_frame0_0_1/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "11761894754542387360804309339752794326929748251334948535266771577350274973789416414536712794139298558609719271106015025034606619168190038259727570233896805", "id": "MD_1176189475454238736080430"}
|
PO_1001848798700278596599618
|
10018487987002785965996183491448123352323009281952624606611897841298414900505450589476174084848944153052910578719400866648134317747973476066742342198982128
| 2025-06-18T14:10:50
|
DS_lcjsp7ctc1hy_0
| 1
|
ORCA
|
ωB97M-V
| -145,082.730225
|
[
[
0.5646919439747842,
-0.16343403592473535,
-0.5264887934050521
],
[
0.5726136676762739,
-1.8205996223122114,
-0.6906456179048112
],
[
-0.6201170132999902,
2.2437164340176183,
1.2008646749707035
],
[
-0.9117850347198801,
-1.7974711078203893,
-0.8637024709324566
],
[
0.6410189522867947,
-0.5832122185022258,
1.1277814734948945
],
[
-0.26248872371559784,
0.9768736474251318,
-0.359200005065013
],
[
1.363935105459042,
-0.037815479605936925,
-0.33885044192289454
],
[
-0.3476350793322297,
0.09073979096439887,
-0.17519477688899918
],
[
-0.2894428343106834,
0.16976918316821546,
0.3700907874982401
],
[
0.027545515788693218,
0.0957946830035273,
-0.033051636466540614
],
[
-0.040397433016617044,
-0.2169601397343572,
-0.25529297675729146
],
[
-0.13501434499550397,
0.18513317121764347,
0.20183511003069868
],
[
-0.44207432806931907,
0.24348492749130435,
0.21037713812750097
],
[
0.46639753144585433,
0.9196413495520309,
0.05832959336274491
],
[
0.5468612393670257,
-0.36877633661927317,
0.2738227129450778
],
[
-0.48913025028728113,
-0.8009085679711174,
-1.2459868703557282
],
[
-0.48311649096311654,
0.8729318063779902,
-0.5262528175391737
],
[
1.0722087714150716,
1.8793067050694678,
0.26640610820861776
],
[
-1.0206805691781162,
-3.961068567454611,
0.10936918311820655
],
[
0.1540783564603604,
-0.7995308679496292,
0.2961771196389199
],
[
2.585262832073933,
0.9124306901942683,
2.7667173714560573
],
[
-5.497869544384125,
2.990023919866587,
-1.7324762889655105
],
[
1.8345103713235955,
-1.11641292863633,
-2.0080857644757812
],
[
-1.4318314658715683,
-1.1566882856656742,
1.0898481859332534
],
[
1.6330647834511072,
0.5838472810307932,
1.1460358445134113
],
[
0.22220524199965336,
-0.4328353252751724,
0.19831429251908056
],
[
-0.120322700473284,
0.3678988704664412,
-0.49778499555514577
],
[
-0.31944534788702694,
0.3116334617208424,
0.06848462886004139
],
[
-0.8405763218557205,
1.3973816119787705,
1.5602290249621376
],
[
1.0012441591033905,
-0.7673307294920398,
-1.2722572217247117
],
[
0.9022124569765175,
-0.39439614741749496,
-0.05653280349446933
],
[
-1.525590143550715,
-1.3223711628504775,
-0.41698822690542936
],
[
0.24325615071481888,
0.1235196103842992,
0.39686209264481903
],
[
-1.3703085107204376,
0.1288485820410199,
0.32486333114188126
],
[
0.3200070825479233,
0.09124501277356284,
0.2674711620621958
],
[
0.5190792849138506,
0.1739582304416744,
-0.23044578251710413
],
[
0.286029231808949,
-0.0632766019051175,
0.21921252911705447
],
[
0.08751315909860538,
0.1432077314774328,
-0.084811135161269
],
[
0.26086214088939175,
0.23083628169458922,
-0.3115855877763811
],
[
0.47839877341790027,
0.07751382962045889,
0.275112378387707
],
[
-0.07594807909962084,
-0.04048994131531282,
-0.1038563261495703
],
[
-0.21020857659157835,
0.047441330610805264,
-0.3406532481730197
],
[
2.318598122289917,
0.5481493107255752,
0.8233914269885515
],
[
-2.0954511365535686,
0.7132480846502977,
-0.7244091414681524
],
[
0.02860609592243438,
-0.7488773550738829,
0.15673044957055193
],
[
-1.5994584057247943,
0.32994341999388405,
0.06829873808750929
],
[
-0.28093423055749,
0.15739065748992664,
-0.052731015808268826
],
[
-0.391671034972035,
-0.08590987046879128,
0.22079571171863616
],
[
-0.017210245946244603,
-0.34033479131152833,
-0.05370284145421182
],
[
0.12434328905495452,
-0.5977339130927117,
0.44365550521028424
],
[
0.193004141338915,
-0.44624285793800883,
-0.019934124262094455
],
[
0.23552170618167254,
-0.007351298711255113,
-0.13831055091807087
],
[
0.32202087353932074,
-0.24605808772851206,
0.03667864054670058
],
[
0.9172832878214627,
0.6985833852912333,
-0.10786066535804022
],
[
0.14763681696007008,
-0.12693346999636912,
0.5542190686808013
],
[
-0.14255950489969021,
0.046544066962143464,
-1.0346233541372976
],
[
-0.49883477705479784,
2.849266809840486,
-1.4987401626414878
],
[
0.41110605665094924,
-1.824988495738384,
0.4259493962710861
],
[
2.3215718604297595,
-1.296979408919802,
0.1747334181030634
],
[
-1.907156433807068,
-1.2548141880807484,
0.3390926912809578
],
[
0.28706610636976143,
1.1430064676969771,
0.3176412560852245
],
[
-0.07223355466127288,
0.9631266776974311,
0.5037164281498985
],
[
-0.16567624373814865,
0.712224117028325,
0.30802193568287667
],
[
0.5947531815517448,
-0.43475979613603355,
-0.4620738097786855
],
[
-0.17590697251820234,
-0.008838476313578904,
0.2925021387701645
],
[
0.0653920543231528,
-0.07662479350253157,
0.040288315390251045
],
[
-0.053017488144029894,
-0.5236060723239597,
-0.21032242504811668
],
[
-0.6013445135334697,
-0.04102097700215621,
-0.3085705062945979
],
[
0.008599363701608168,
0.043021603944378456,
0.12012909639068836
],
[
-0.20705923209262186,
-0.08870429986068928,
-0.1798894059260917
],
[
0.1330664256720495,
1.0039907659728944,
0.08639827726201667
],
[
-0.17512782535764737,
-3.1598421596868076,
1.0698479843149478
],
[
0.21133168595890156,
0.3642391619516117,
-0.8288474625730528
],
[
-0.7038573867582342,
1.3513125306503417,
-0.615053636619792
],
[
0.2526292108378704,
-0.357245555139038,
0.6330371676109432
],
[
-0.6296605889975139,
0.4611729980073944,
0.14792807154807058
],
[
0.3752773714511872,
-0.29485115021692476,
-0.15842331544123767
],
[
-0.1688750562656462,
0.6895762445975976,
-0.2576994780750589
],
[
0.17362532397933061,
0.02156122130897144,
-0.3622599265892991
],
[
-0.4634044586087858,
0.2538000913055206,
0.1845054106226029
],
[
-0.2592450711455974,
-0.23497781497805653,
0.2771129539078622
],
[
0.9085975864692095,
0.1457902505308509,
-0.1882595300526105
],
[
-0.5548425098222064,
-0.11325113780700112,
-0.5549424228985632
],
[
-0.3960316776833749,
0.6120230770958145,
0.010532524891807697
],
[
-0.28316723382089415,
-0.9010796288385143,
-0.003907768566473986
],
[
0.5682817184783705,
-0.5459437154239303,
0.23891597398618097
],
[
0.10364292457114481,
-0.08004837188528159,
0.15316787734045637
],
[
0.3161590150013414,
0.11215579635590678,
0.4016532923239074
],
[
0.09310561742709769,
0.32006323544518617,
-0.4162038346940311
],
[
0.23011488151537687,
0.10964747934530022,
-0.3466605283167309
],
[
-0.16778588546260273,
-0.13846399436626886,
0.13468966606389468
],
[
-0.014763686838213717,
0.15093096599995337,
-0.05697611313485637
],
[
0.009925178857402031,
-0.08503399840003914,
-0.05659584694872226
],
[
-0.2610910719320786,
0.46146497250433416,
0.4948008701577509
],
[
0.2672416139547039,
0.5552089948943603,
-0.019749056242635815
],
[
-0.06884782291990146,
1.3742856990774837,
0.5509117041696758
],
[
0.5859521919250749,
1.069562283310193,
0.20764909462421677
],
[
-0.3497172102507904,
-2.3063451178773957,
-1.8076482033844676
],
[
0.38204292139621465,
0.05955991773995176,
0.2660305214305889
],
[
0.4470085839390532,
-0.30021375190552263,
0.11106333454056953
],
[
-0.6962836361847456,
-0.047590403183300566,
0.13712650640124546
],
[
0.29274361679722144,
-0.18590213680891451,
0.218970742557595
],
[
0.132772908513097,
-0.5068410900566517,
-0.08323031797477343
],
[
-0.03725580182772413,
0.1402129102900832,
-0.004290965810432248
],
[
0.008986469022665308,
0.3578183455443589,
-0.08617263723162365
],
[
-0.09926896354442853,
-0.16733794783617756,
0.2627748360968893
],
[
-0.5053804976630135,
1.009392345588347,
-0.12639045296789364
],
[
-0.41403639456616737,
-0.6448010967433667,
0.32102451956737554
],
[
1.0651881165952084,
0.27288801403157414,
0.3689433554931831
],
[
0.43937610936494736,
-0.6245018243828627,
-0.48790254843549596
],
[
0.6042207040120416,
0.04347545510851904,
0.010736824764358176
],
[
-0.11706207862114373,
-0.2358091555367083,
0.31548214633222943
],
[
-0.04684365192501261,
-0.30756731318772973,
-0.517316639298123
],
[
0.14878394043272453,
0.07766861004240123,
-0.22253496029383749
],
[
-0.7651014286174663,
-0.03238659487285943,
-0.4432338442601423
],
[
0.0311804902892522,
0.20459400677423714,
-0.5255998601312589
],
[
-0.10399634843825768,
-0.26133069876472026,
0.20254077505738133
],
[
-0.3518024779154435,
0.47917966892873637,
0.7369143196976852
],
[
-0.531484292956691,
0.6583812018633588,
-0.059436813311337135
],
[
-0.2945986678675105,
-0.4737577775967832,
0.8870342054334204
],
[
0.013808521942008038,
0.1856094424030355,
-1.0403775862888567
],
[
0.9851955376527199,
0.4050861266787337,
-1.4712247801841094
],
[
-0.12010168842892914,
0.05388796089573755,
0.13106631295049812
],
[
-0.21194705383577336,
-0.3065749187149506,
0.24844515150491922
],
[
0.36009202366283155,
-0.1390133877310636,
-0.1358942279854892
],
[
-0.48759190772820227,
0.2980840041528362,
0.05890495487142029
],
[
0.07422739389063918,
0.17449096305673178,
0.3640358905204031
],
[
0.08928521495261045,
-0.09412778527672228,
0.4573195825658351
],
[
-0.052715846298477136,
-0.2056287730302989,
-0.07658632979634787
],
[
0.11965745319133446,
-0.2189016312994254,
0.7052466053227506
],
[
0.23267965995564877,
-0.7158007789048034,
0.4892590111432757
],
[
-1.647317694896911,
0.48338861654215937,
-1.1077938702830263
],
[
0.3541820854921226,
0.002328802574393687,
0.7343726811876039
],
[
1.1084315039149482,
-0.8451341681943523,
-0.173341936967595
],
[
-0.20317213519711827,
-0.3640330623067131,
-0.371004043409767
],
[
0.25834122547234806,
0.27641253393202275,
0.29657805749602434
],
[
-0.36323159796904086,
0.20444807094783435,
-0.683032837982401
],
[
0.45874099134435015,
0.11882888942430558,
0.6124298770685673
],
[
0.1712064299433944,
0.04709741982610413,
-0.41196773622918437
],
[
-0.03459311577171195,
-0.08468155155220099,
-0.010000357919488313
],
[
-0.011425880463370619,
0.07549443362374862,
-0.18517384607271203
],
[
-0.13559675132737073,
0.712365579134891,
-0.022455708166010356
],
[
0.47359620946198483,
-0.25620067908557265,
0.08384995388321372
],
[
1.69803779934954,
1.5496359762973646,
0.005017456774286558
],
[
-0.8434578088072028,
0.008254990118303218,
0.11978390005430997
],
[
0.33009141270297043,
-0.20187079694525947,
0.20728929442078467
],
[
0.12025405201371822,
0.06557537399233036,
-0.05089360250699178
],
[
-0.16428363131720428,
-0.29157767284801184,
-0.4142941733884919
],
[
-0.420498554315361,
-0.04784309122098319,
-0.00191079259101517
],
[
-0.4885467640920055,
-0.06223648775407836,
0.03735545779374548
],
[
-0.12540633744791602,
-0.6763012780237203,
-0.1825973948232106
],
[
-0.3939612709961108,
0.2498554531169428,
-0.2785070061466851
],
[
0.5000076115609976,
0.0044495000432721995,
0.032029417194848954
],
[
-0.44005817166283545,
-0.2524740190393913,
0.5463182737606174
],
[
0.4512917335952876,
0.035338478634188465,
-1.2660103661704256
],
[
-0.547823603352624,
0.21761119452578978,
-0.43363139029580006
],
[
-0.010620559470666601,
-0.27639006248870424,
0.9447907512805089
],
[
-0.5910906448232254,
-0.06566988775164266,
0.28761287720913453
],
[
0.055782041314948315,
0.1512040171762038,
0.15461463719804702
],
[
-0.11713011001590444,
0.075142860951051,
-0.10010153823269051
],
[
-0.046739882193624016,
0.015308400794903176,
0.5192531943447505
],
[
0.03692999161063885,
0.586402340700385,
0.13092891318723238
],
[
0.4078997365016565,
0.04403976087276997,
0.5671307897727514
],
[
0.5408974622920731,
-0.6576259659640009,
-0.6159470950354891
],
[
-0.15467341262073145,
0.07310819260041486,
-0.13783633661536246
],
[
0.0326168628892906,
-0.1638573938030913,
-0.008261777831159164
],
[
-1.3159198017353728,
-0.36166271070211026,
-0.07992907268963167
],
[
0.27186918861631043,
1.9359979913747098,
0.41754157976939
],
[
-0.5058044211841075,
0.340320393132743,
-1.3286270172665042
],
[
0.9867771261702217,
-2.072376563810124,
0.6203973149877006
],
[
0.04199403677770938,
0.11248104093025409,
0.07308001330764928
],
[
0.40492095899923913,
0.17113078808270432,
0.0327249006522477
],
[
0.09297649661663351,
-0.19971518389282653,
-0.17667722366115066
],
[
0.10048108450988534,
0.5705035631532159,
-0.24529282452607148
],
[
0.1279873652613885,
-0.3545546897902602,
0.20476004862887232
],
[
0.05738661549643967,
-0.45226191373508373,
0.006857492600985227
],
[
-0.2791204714070745,
0.17077911256587253,
-0.01885287245738292
],
[
0.09359361284378635,
-0.08715418164824675,
0.18908130610678348
],
[
0.33045717786618506,
0.4336910913156921,
0.6183344159222316
],
[
0.9916785747611523,
-0.7463373620699487,
-0.4771981709954718
],
[
-0.6274223921053336,
0.23877327775000493,
0.884504959641508
],
[
-0.19601392634778791,
-0.441770269386613,
-0.9343399874753751
],
[
0.1042603493307002,
-0.4762183749291298,
0.15292747917680838
],
[
0.2865529141401984,
0.12702099035455713,
0.17059543294222534
],
[
0.05243749864931637,
0.024638317803665807,
0.05280717188962983
],
[
-0.7257033834747527,
1.1291880212960204,
0.48893726326949044
],
[
-0.46193898111877424,
-0.17213228426135851,
0.15313614992506153
],
[
0.30977856491675454,
0.22839882429243336,
-0.5299785005660804
],
[
-0.17215321304266437,
-0.040258953389942384,
0.09492950672472995
],
[
0.2153071773877337,
-0.3351306724337033,
-0.6359657057538132
],
[
0.3059729719975893,
-0.42103658340332867,
-1.0251170594384145
],
[
2.3988919317014212,
0.7058248978892502,
1.6157574012201286
],
[
-1.1635385277551997,
-0.3849025025471163,
0.6727120177408047
],
[
-0.6863513610820852,
-0.8355329997816875,
-0.01581994751831928
],
[
0.05152892214589466,
0.12438782056505489,
0.03338536568195783
],
[
-0.05531209504380841,
-0.1651180571998815,
-0.08987770000962697
],
[
-0.42820595084121765,
0.4958960573426441,
0.4394782850122561
],
[
-0.4606877279602616,
0.32125036528603695,
-0.030501976113993315
],
[
-0.22536265976314301,
0.06324106925675799,
0.16351399723906107
],
[
0.3907337135331097,
-0.5116024135147603,
-0.2668908640350797
],
[
0.1976409205505307,
-0.061116977931451495,
-0.13938352376998084
],
[
-0.343002311041847,
0.810584555491399,
-0.3657239227167823
],
[
0.06349658550813059,
-0.10016895256264612,
0.6063434069415367
],
[
0.27397348244578706,
0.07741880164047567,
-0.28618951439207
],
[
-0.10826597409084737,
-1.1878917101968487,
0.6682330014310226
],
[
0.2735061587000688,
-0.486917147363841,
0.6363584675022502
],
[
0.05441056336357811,
0.2741630756071497,
-0.24162761385006334
],
[
-0.21800791577339287,
-0.02447104181942047,
0.042066541892306956
],
[
0.01736816311427947,
0.15211403349750402,
-0.03498978559724791
],
[
-0.3082925700219739,
-0.12943253103489938,
-0.35674547553658303
],
[
0.28237574536423743,
0.4003889779603538,
-0.47913837700886275
],
[
-0.08922433122517531,
-0.25968154165106144,
0.09923466502567918
],
[
-0.08708753864929748,
0.4736205835217858,
-0.1236670888727147
],
[
-0.019937209586119883,
0.9149658495238959,
-0.40314612635361113
]
] | null | null | null | null | null | null | null | 6.493711
| 0.898034
| null |
CO_1138626828887759981098295
|
11386268288877599810982952174916749717826660694889604589489682870953815605104948155193702174601674327511257324967794476686930041041780759619965084960916493
|
7232439841459120963990987967996562056258357116930821879571770968580402958891767638786308800464932921764268061039854290449703794251368692230499989063830045
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
20.603795,
18.66287,
13.802925
],
[
20.121315,
17.71179,
14.824025
],
[
20.225565,
16.50468,
14.713305
],
[
19.415175,
18.37647,
15.975985
],
[
19.950715,
18.226,
16.818995
],
[
19.404685,
19.37375,
15.816575
],
[
17.980325,
17.83748,
16.106215
],
[
21.207445,
18.07955,
13.107625
],
[
21.246015,
19.46801,
14.159875
],
[
19.735875,
19.08025,
13.292425
],
[
17.434795,
18.50041,
16.777795
],
[
18.062215,
16.814,
16.472115
],
[
17.623275,
17.78029,
15.077935
],
[
19.406385,
21.45067,
18.502915
],
[
18.078695,
21.54672,
18.491875
],
[
19.904525,
22.25691,
19.481105
],
[
19.794415,
20.18774,
18.788175
],
[
20.080985,
22.01879,
16.752845
],
[
20.071945,
23.51478,
16.709105
],
[
21.385585,
21.44845,
16.631765
],
[
19.089445,
21.08233,
15.671365
],
[
18.169385,
22.14425,
15.078065
],
[
17.249805,
22.77945,
16.067435
],
[
18.810205,
23.01922,
14.092245
],
[
16.911445,
20.99509,
14.048375
],
[
16.308635,
21.70963,
13.111145
],
[
17.584245,
19.95086,
13.532345
],
[
16.020055,
20.46512,
14.881005
],
[
16.115795,
17.61971,
18.641255
],
[
16.079635,
18.33085,
19.658845
],
[
15.101035,
19.15056,
20.054785
],
[
13.956745,
19.5294,
19.270695
],
[
12.928575,
18.38161,
19.088595
],
[
17.273135,
18.40862,
20.622765
],
[
14.234325,
19.90482,
18.285765
],
[
13.438945,
20.28251,
19.864665
],
[
12.559685,
18.03253,
20.053035
],
[
13.319405,
17.52257,
18.543255
],
[
12.023225,
18.74925,
18.605605
],
[
16.788425,
18.61527,
21.576945
],
[
17.910475,
19.25559,
20.368695
],
[
17.865495,
17.49693,
20.700435
],
[
12.121975,
10.76628,
14.648955
],
[
13.224315,
10.78529,
15.198585
],
[
14.091485,
11.85367,
15.211055
],
[
13.799355,
13.12823,
14.596215
],
[
12.708765,
13.90516,
15.352505
],
[
13.764585,
9.60776,
15.975195
],
[
13.455495,
12.99499,
13.570495
],
[
14.703035,
13.73473,
14.536075
],
[
11.714125,
13.46427,
15.286145
],
[
12.570165,
14.89352,
14.914285
],
[
12.914975,
14.09307,
16.406195
],
[
13.838885,
9.80063,
17.045415
],
[
14.681665,
9.29311,
15.477145
],
[
13.049875,
8.78904,
16.058765
],
[
11.932215,
21.48222,
18.385535
],
[
12.369735,
22.5068,
17.836145
],
[
11.705325,
23.59712,
17.339615
],
[
10.322885,
23.69491,
17.286295
],
[
9.903855,
24.98298,
16.649775
],
[
13.891225,
22.61482,
17.700845
],
[
9.928785,
23.4748,
18.278435
],
[
9.837805,
22.89721,
16.723725
],
[
10.133635,
25.84456,
17.276655
],
[
8.835925,
24.98922,
16.431655
],
[
10.455895,
25.21487,
15.738965
],
[
14.403925,
21.83773,
17.133945
],
[
14.270615,
22.48675,
18.714635
],
[
14.247955,
23.58781,
17.363025
],
[
20.609375,
15.18447,
18.362865
],
[
20.409705,
16.59074,
19.023615
],
[
21.035355,
16.56515,
20.450965
],
[
20.908655,
17.58598,
18.223575
],
[
21.661435,
15.07746,
18.098615
],
[
20.156135,
15.0351,
17.382895
],
[
20.213975,
14.43994,
19.053835
],
[
19.330925,
16.65632,
19.165095
],
[
22.122665,
16.63778,
20.426825
],
[
20.848685,
15.61384,
20.949225
],
[
20.721025,
17.44913,
21.005825
],
[
21.866805,
17.54774,
18.269165
],
[
19.889715,
21.32612,
10.949095
],
[
21.362285,
21.32186,
10.561815
],
[
21.825705,
22.56919,
9.765215
],
[
22.133765,
21.20438,
11.742315
],
[
19.579395,
22.26039,
11.417015
],
[
19.638005,
20.4708,
11.576125
],
[
19.235045,
21.14808,
10.095985
],
[
21.547195,
20.39125,
10.025275
],
[
21.505795,
23.50375,
10.226045
],
[
21.429825,
22.51093,
8.751325
],
[
22.914395,
22.57682,
9.712285
],
[
22.038035,
22.02446,
12.232115
],
[
22.835745,
25.00879,
12.463485
],
[
21.861065,
24.60985,
13.552475
],
[
20.970325,
25.72422,
14.070735
],
[
21.044175,
23.66016,
13.031295
],
[
23.373205,
24.12785,
12.112545
],
[
23.489725,
25.80106,
12.827795
],
[
22.406715,
25.437,
11.557575
],
[
22.425205,
24.21669,
14.398205
],
[
20.062365,
25.41415,
14.588015
],
[
20.671415,
26.36712,
13.242835
],
[
21.527365,
26.304,
14.806715
],
[
20.206785,
23.59634,
13.496385
],
[
17.860605,
12.13421,
16.022515
],
[
17.817385,
13.40341,
15.143025
],
[
17.372345,
13.11022,
13.723335
],
[
16.844365,
14.35809,
15.610665
],
[
18.074175,
12.38792,
17.060845
],
[
18.607365,
11.46898,
15.589025
],
[
16.866715,
11.69302,
16.097665
],
[
18.799625,
13.87397,
15.186335
],
[
17.495915,
14.07239,
13.226275
],
[
16.365715,
12.6991,
13.799275
],
[
18.041995,
12.43511,
13.190495
],
[
17.032575,
14.48646,
16.543235
],
[
14.624305,
17.10382,
15.514845
],
[
14.557395,
16.73693,
14.044805
],
[
14.367745,
17.89988,
13.115305
],
[
15.733595,
16.06236,
13.694505
],
[
14.954785,
16.25491,
16.113375
],
[
13.646605,
17.46615,
15.832545
],
[
15.267185,
17.96485,
15.697655
],
[
13.768815,
16.0008,
13.888695
],
[
15.297985,
18.44857,
12.968085
],
[
13.562555,
18.59268,
13.359825
],
[
14.119685,
17.5417,
12.116165
],
[
16.012925,
15.40374,
14.334665
],
[
23.195745,
16.59418,
9.149595
],
[
24.725345,
16.50214,
9.275805
],
[
25.339805,
16.1187,
7.939665
],
[
25.170655,
17.78268,
9.653075
],
[
22.948195,
17.47008,
8.549905
],
[
22.685035,
16.70985,
10.105575
],
[
22.845945,
15.61882,
8.811365
],
[
24.930235,
15.67653,
9.957335
],
[
26.402855,
15.98562,
8.140425
],
[
25.188675,
16.89763,
7.192315
],
[
24.931735,
15.15974,
7.620335
],
[
24.655005,
18.00246,
10.432435
],
[
16.857755,
17.48769,
10.193475
],
[
17.870815,
16.60458,
10.918405
],
[
19.316205,
16.89743,
10.421655
],
[
17.890175,
17.01891,
12.275175
],
[
17.182435,
18.52066,
10.318585
],
[
15.888855,
17.42891,
10.689335
],
[
16.843255,
17.266,
9.126355
],
[
17.718625,
15.52988,
10.818625
],
[
20.072055,
16.49512,
11.096145
],
[
19.542665,
17.96298,
10.459305
],
[
19.387615,
16.53227,
9.397125
],
[
17.029055,
16.81367,
12.646575
],
[
25.571105,
17.47452,
16.911315
],
[
24.764595,
18.14703,
17.978555
],
[
24.236845,
19.54406,
17.567665
],
[
23.621805,
17.32022,
18.228175
],
[
26.507775,
17.98667,
16.691155
],
[
25.001415,
17.47766,
15.982045
],
[
25.814035,
16.42481,
17.076225
],
[
25.344485,
18.1562,
18.901455
],
[
23.581445,
19.94939,
18.338545
],
[
23.531305,
19.61059,
16.739485
],
[
25.082125,
20.21714,
17.424245
],
[
23.912275,
16.53894,
18.704445
],
[
21.607305,
13.31666,
15.816985
],
[
23.013805,
13.40987,
15.336025
],
[
23.651165,
14.74927,
15.802305
],
[
23.786355,
12.41223,
15.881255
],
[
21.046035,
14.19857,
15.508255
],
[
21.490475,
13.17708,
16.891675
],
[
21.085635,
12.46747,
15.375585
],
[
23.000625,
13.2796,
14.253915
],
[
24.692965,
14.84299,
15.495775
],
[
23.546025,
14.95296,
16.867935
],
[
23.165665,
15.58342,
15.295765
],
[
24.297055,
12.00039,
15.180415
],
[
19.407315,
13.21443,
10.319795
],
[
20.650835,
12.42691,
10.757655
],
[
20.376765,
11.23778,
11.649035
],
[
21.303025,
11.95364,
9.591625
],
[
18.578875,
12.58042,
10.003855
],
[
19.626935,
13.83678,
9.452305
],
[
19.018735,
13.85094,
11.114755
],
[
21.516565,
12.9282,
11.190465
],
[
20.021285,
11.63467,
12.599935
],
[
21.232135,
10.62609,
11.935865
],
[
19.626635,
10.5849,
11.202765
],
[
20.602095,
11.46749,
9.151225
],
[
25.136135,
17.4867,
12.724895
],
[
23.990605,
18.49088,
12.787175
],
[
24.456575,
19.77546,
13.551415
],
[
23.681775,
18.90106,
11.490905
],
[
26.026275,
17.9453,
12.294275
],
[
24.857135,
16.69841,
12.025715
],
[
25.447905,
16.94451,
13.617615
],
[
23.192515,
17.96401,
13.310195
],
[
23.582015,
20.26736,
13.977185
],
[
24.872415,
20.55468,
12.912665
],
[
25.102855,
19.55645,
14.401385
],
[
23.074695,
19.63528,
11.609115
],
[
17.114565,
14.27495,
20.543905
],
[
16.466875,
13.99601,
19.211095
],
[
14.954965,
13.95267,
19.253405
],
[
16.902345,
14.93387,
18.215975
],
[
18.199045,
14.17204,
20.506415
],
[
16.803065,
13.52793,
21.273995
],
[
16.844795,
15.24971,
20.950295
],
[
16.874465,
13.03033,
18.912045
],
[
14.443825,
14.84007,
19.626715
],
[
14.691165,
13.20365,
20.000055
],
[
14.554925,
13.562,
18.317755
],
[
16.628585,
15.77932,
18.579105
]
] |
[
false,
false,
false
] |
C53H128F6N2O23S2
|
C53F6H128N2O23S2
|
A128B53C23D6E2F2
|
[
"C",
"F",
"H",
"N",
"O",
"S"
] |
[
0.24766355140186916,
0.028037383177570093,
0.5981308411214953,
0.009345794392523364,
0.10747663551401869,
0.009345794392523364
] |
[
6,
6,
8,
7,
1,
1,
6,
1,
1,
1,
1,
1,
1,
6,
9,
9,
9,
16,
8,
8,
7,
16,
8,
8,
6,
9,
9,
9,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
] | 214
| 6
| 0
|
[
0,
0,
0
] |
[
"OMol25_validation_data0077_27590"
] | null |
data/MD/2509/MD_1191897604211919742322509.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": 0, "composition": "C53F6H128N2O23S2", "data_id": "elytes", "homo_energy": [-9.150263932869876], "homo_lumo_gap": [9.384145795749312], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [365.000032271224, 365.000032271224, 730.000064542448], "lowdin_charges": [0.025535, -0.365997, 0.137577, 0.106036, 0.106476, 0.047793, 0.05437, 0.083787, 0.09556, 0.075958, 0.087503, 0.090092, 0.086879, -0.584216, 0.128865, 0.123689, 0.108955, 0.716867, -0.285663, -0.302467, -0.311869, 0.616799, -0.325501, -0.304174, -0.612212, 0.162794, 0.097436, 0.120703, 0.034757, -0.452693, 0.003514, -0.186081, -0.05266, 0.043277, 0.106091, 0.112909, 0.075843, 0.056769, 0.071968, 0.090106, 0.077201, 0.064031, 0.080682, -0.48021, -0.040303, -0.191913, -0.054684, 0.010422, 0.129537, 0.077295, 0.076671, 0.055096, 0.06957, 0.084719, 0.089675, 0.084192, 0.056247, -0.427858, -0.000473, -0.274248, -0.067667, 0.019003, 0.127083, 0.123674, 0.076869, 0.082254, 0.083051, 0.072775, 0.085614, 0.086281, -0.033262, -0.469205, -0.026609, -0.053706, 0.059434, 0.055143, 0.075158, 0.109736, 0.065542, 0.077594, 0.077241, 0.052567, -0.040488, -0.443381, -0.028155, -0.082025, 0.073849, 0.0526, 0.080523, 0.132889, 0.06491, 0.077112, 0.081478, 0.064923, -0.046736, -0.527519, -0.037388, -0.067628, 0.072751, 0.081745, 0.078244, 0.134766, 0.070712, 0.08469, 0.082153, 0.010866, -0.021519, -0.432659, -0.01955, -0.086499, 0.061437, 0.079425, 0.074509, 0.112482, 0.076219, 0.077737, 0.063708, 0.030247, -0.030734, -0.4798, -0.031693, -0.069408, 0.078905, 0.086387, 0.059747, 0.107874, 0.067793, 0.092205, 0.075886, 0.033934, -0.058316, -0.520756, -0.05884, -0.055572, 0.089999, 0.054935, 0.073965, 0.122246, 0.076337, 0.084105, 0.076843, 0.002407, -0.034244, -0.462621, -0.050849, -0.079591, 0.078948, 0.058084, 0.082982, 0.112076, 0.068737, 0.064809, 0.078956, 0.023483, -0.064764, -0.433884, -0.028032, -0.086555, 0.090269, 0.060977, 0.077974, 0.13921, 0.076262, 0.063735, 0.088842, 0.095614, -0.069135, -0.503048, -0.040769, -0.025671, 0.052998, 0.079001, 0.074885, 0.139741, 0.07117, 0.058296, 0.070078, 0.098097, -0.037564, -0.486609, -0.062679, -0.062257, 0.086411, 0.079356, 0.053177, 0.136583, 0.054978, 0.081951, 0.084237, 0.079313, -0.042361, -0.454792, -0.023084, -0.055821, 0.095808, 0.066921, 0.069424, 0.108098, 0.05452, 0.090734, 0.062759, 0.05242, -0.04152, -0.463087, -0.029843, -0.079454, 0.07139, 0.086463, 0.07615, 0.128901, 0.084455, 0.08075, 0.074252, 0.039495], "mulliken_charges": [1.231323, 0.405575, -0.796704, 2.621218, -0.025405, -0.78198, 0.070125, 0.104595, 0.013399, -1.136501, -0.048343, -0.254506, 0.293957, 0.536351, -0.178684, -0.223261, -0.189812, 0.544186, -0.575226, -0.404434, -0.759778, 0.844146, -0.635694, -0.833967, 0.409912, -0.197576, -0.302018, -0.261499, -0.035968, 0.214191, -0.348883, 0.475921, -1.13922, -0.890985, -0.249632, 0.314761, 0.368645, 0.077777, 0.40646, 0.517197, 0.037112, 0.037776, -0.580828, 0.679403, -0.227259, 0.42603, -1.160777, -1.041911, 0.402278, -0.062063, 0.468308, 0.370921, 0.093032, 0.264698, 0.255385, 0.368391, -0.608873, 0.546882, -0.239266, -0.18007, -1.226523, -0.3604, 0.331293, 0.297564, 0.305666, 0.369979, 0.305692, -0.125199, 0.249756, 0.389783, -0.755191, 1.470464, -1.687702, 0.167538, 0.253755, -0.370609, 0.438984, -0.857275, 0.249131, 0.485963, 0.403736, -0.035886, -0.556214, 0.610309, -1.537746, -0.119722, 0.188008, -0.397262, 0.526839, 0.402431, 0.174263, 0.426291, 0.356126, -0.198345, -1.517774, 0.984547, -1.516047, -0.170435, 0.252992, 0.45867, 0.306875, 0.152959, 0.309304, 0.365623, 0.39373, 0.275273, -1.471813, 2.079419, -0.636474, 1.156665, 0.127591, 0.421476, 0.235026, -1.001491, -0.126304, -0.080584, 0.448215, -0.788168, -0.253464, 0.974024, -1.648824, -0.703382, 0.049323, 0.785417, -0.502802, -0.015716, 0.031712, 0.398181, 0.51398, -0.285405, -1.006919, 0.717649, -1.610639, -0.639449, 0.257065, 0.10999, 0.464948, 0.153432, 0.425769, 0.374113, 0.357377, 0.290794, -1.360736, 1.002972, -1.635124, 0.966389, 0.120928, 0.245109, 0.443841, 0.456637, 0.195599, 0.267644, 0.5836, -0.803248, -1.135508, 0.659186, -1.330166, -0.632248, 0.483643, -0.080441, 0.456933, 0.215945, 0.3792, 0.002571, 0.540265, 0.191474, -0.370307, 0.069032, -0.635689, -0.619419, -0.391575, 0.351682, 0.345222, 0.420139, 0.460466, 0.064909, -0.008569, 0.401972, -0.558466, 0.539844, -1.015261, -0.621728, 0.428143, 0.46467, -0.357573, 0.16327, -0.022737, 0.372608, 0.375024, 0.357624, -2.000168, 2.953109, -1.236637, -0.197082, 0.463504, 0.409946, 0.285808, -1.252422, 0.027183, 0.293585, 0.422355, 0.239548, -1.474334, 0.993656, -1.356086, 0.764528, 0.242084, 0.505634, 0.191073, 0.433171, 0.165334, 0.54509, 0.078041, -1.04544], "n_basis": 4439, "n_scf_steps": 15, "nl_energy": 74.2328578170942, "num_atoms": 214, "num_ecp_electrons": 0, "num_electrons": 730, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "ml_elytes/elytes_md_eqv2_electro_3390_C3H8NO+_5_group_1_shell_0_0_1_0/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "1191897604211919742322509082028724486000372060515153032090794872958419562212664318964932846487927032938849864362878964571837767298672506678485629680057775", "id": "MD_1191897604211919742322509"}
|
PO_1001802975344121516844782
|
10018029753441215168447821326213876059831987824165713564608117374003718081354524790730427759005729900826518258075080549306980879509769400350335210232990271
| 2025-06-18T14:05:23
|
DS_lcjsp7ctc1hy_0
| 1
|
ORCA
|
ωB97M-V
| -44,393.274035
|
[
[
0.2131948617157909,
0.07661142376508803,
-0.14716820766267452
],
[
-0.3779833034656224,
-0.07305970159114854,
0.3899835169963266
],
[
0.21138789027823146,
-0.3824913732433107,
-0.2946110091636122
],
[
-0.17724296924328012,
0.383062723830753,
0.14121744037069572
],
[
0.15324938131679475,
0.021475140768661978,
0.030793847766798884
],
[
0.4154392914005299,
0.15791012321167466,
-0.20531355575903426
],
[
-0.2768952842978682,
0.12483231291298501,
0.5037977264379685
],
[
0.5291192892470655,
-0.2990537214940284,
-0.7923486964170348
],
[
-0.1415078207835557,
-0.009038816686963417,
0.2078743232780731
],
[
0.19211993889529416,
-0.09642635167566675,
0.40368430970778013
],
[
-0.1723025941475622,
0.06729333383175623,
-0.1816099882909392
],
[
-0.31540948695143056,
-0.05381823257276286,
-0.7794224228800981
],
[
0.24991767381812224,
-0.20390155721879671,
0.3246650990732475
],
[
-0.19188118623779304,
0.42776186986982423,
-0.4502202005612563
],
[
-0.09846081433803452,
-0.3405866051740704,
0.307802774832937
],
[
0.1816239750931878,
0.28642554168001527,
-0.06854736378189177
],
[
-0.04106571420052493,
0.13243475699991,
-0.014002177446670788
],
[
0.14925635496308476,
0.06684303079024488,
0.1571050593293061
],
[
-0.06406629058942602,
-0.0919906841684419,
0.06200884226306881
],
[
-0.10481066829270254,
-0.028624247912117325,
0.06662474411544579
],
[
-0.04390899455615888,
-0.020566409999039005,
-0.044818599500922394
],
[
-0.006129921773722017,
0.0458513602963676,
-0.05511910802601784
],
[
0.10937972464196011,
-0.09065468744336412,
-0.035892757095356755
],
[
0.06831375333109972,
0.03317191268146525,
-0.03164272325032853
],
[
0.015381163019836205,
0.1116425527042767,
0.13061210183188793
],
[
-0.03066770943622593,
0.09053477118290912,
-0.051142022513105886
],
[
0.10741879553553173,
-0.04441858724102554,
0.045037091863989846
],
[
-0.030967654353564706,
-0.08696757096677539,
-0.07564000949568177
],
[
-0.20554238395758687,
-0.10379148292296922,
0.10826489422743849
],
[
0.020840026818027452,
-0.0832450246859613,
-0.15928437795466777
],
[
-0.13313178311932147,
-0.0427301950901767,
-0.10215230169032596
],
[
-0.06972780875402085,
-0.015502724786438106,
0.1876918304319316
],
[
0.03099819906141645,
0.029494309287288252,
-0.06640311500628583
],
[
0.005458915220258335,
0.08336740920563666,
-0.11783736912666691
],
[
-0.27947615784513946,
0.07703503875377943,
0.25880278994655226
],
[
-0.1387025927575687,
0.1891017720894855,
0.03250388860789282
],
[
0.144143304566077,
-0.022938047155319063,
0.002287870608989665
],
[
0.002922213228617834,
-0.09645370821535891,
-0.04181735055518648
],
[
-0.09173912741623527,
0.053037799860530636,
-0.08161252832203982
],
[
-0.08674918144784212,
0.06699287469374655,
-0.022030961891842983
],
[
0.0409216809906045,
0.09880837608949909,
0.10387648359986977
],
[
0.07245107000506562,
-0.16813226450652421,
0.07207568891530511
],
[
0.08040647516049969,
-0.04622298757523051,
0.18798853575904367
],
[
-0.07073912654748933,
0.046345063562503314,
-0.007190039108859366
],
[
0.0435215807026992,
0.005917240104235788,
-0.06875418333572969
],
[
0.06355988607271898,
-0.05142304410975536,
0.26382636594682257
],
[
0.19150349115501347,
-0.25383094454577493,
0.08999951888656431
],
[
-0.03393625028669815,
0.07149307689516997,
-0.05578996031328025
],
[
-0.03769371215106666,
0.10370128861729251,
-0.11297602974806706
],
[
-0.07179060497535547,
-0.1452760812820132,
-0.015177583056224995
]
] | null | null | null | null | null | null | null | 0.998607
| 0.263456
| null |
CO_1028130886998306869445766
|
10281308869983068694457668648133573722678476081116006657194825908937221740743443553901724785643027963340268420472299782950076691223283118488256367256169276
|
2550907001828774693642497828347413573793693837440673036517953293266806079833211821049240323158503130143106381887391275426972236328520559484345490271581741
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.526565,
-0.924937,
1.361285
],
[
1.928251,
-1.495561,
1.635603
],
[
2.88517,
-0.548003,
2.382206
],
[
3.969354,
0.13388,
1.536331
],
[
3.538973,
0.751041,
0.206993
],
[
2.421801,
1.790183,
0.303944
],
[
1.879214,
2.213159,
-1.078241
],
[
0.488563,
1.658422,
-1.422335
],
[
0.58005,
0.387256,
-2.285324
],
[
-0.765785,
-0.354471,
-2.435052
],
[
-0.753829,
-1.84574,
-2.020313
],
[
-2.645364,
-2.434062,
-1.04214
],
[
-3.867529,
-0.679717,
-0.493175
],
[
-3.150836,
0.383831,
0.354161
],
[
-3.519019,
1.792996,
-0.121308
],
[
-2.819516,
3.124729,
0.903574
],
[
-2.307726,
-3.586371,
0.836182
],
[
-2.522189,
-3.055498,
1.864672
],
[
-2.758066,
-2.295692,
3.279371
],
[
0.30566,
-0.110672,
2.052987
],
[
-0.239172,
-1.685534,
1.492544
],
[
0.43141,
-0.532261,
0.351441
],
[
1.773834,
-2.365496,
2.276289
],
[
2.377057,
-1.875248,
0.71545
],
[
3.413456,
-1.144428,
3.130232
],
[
2.301785,
0.186056,
2.939553
],
[
4.390233,
0.944602,
2.142488
],
[
4.791267,
-0.563748,
1.359514
],
[
3.303006,
-0.016575,
-0.534351
],
[
4.416319,
1.272164,
-0.191738
],
[
1.626834,
1.456668,
0.968172
],
[
2.862651,
2.675624,
0.77193
],
[
1.836952,
3.303645,
-1.104233
],
[
2.597832,
1.900552,
-1.839925
],
[
-0.041626,
2.400075,
-2.023837
],
[
-0.075606,
1.443848,
-0.515898
],
[
0.966506,
0.67164,
-3.267948
],
[
1.320296,
-0.280707,
-1.836217
],
[
-1.493905,
0.19596,
-1.83235
],
[
-1.112184,
-0.284347,
-3.467471
],
[
0.121568,
-2.098819,
-1.421616
],
[
-0.686033,
-2.445756,
-2.930703
],
[
-3.589063,
-3.518165,
-2.091924
],
[
-4.754865,
-1.042146,
0.028773
],
[
-4.219812,
-0.248193,
-1.435143
],
[
-2.063801,
0.296311,
0.285023
],
[
-3.447225,
0.314597,
1.400962
],
[
-3.150154,
1.949985,
-1.134379
],
[
-4.604223,
1.880643,
-0.113905
],
[
-2.581074,
2.418611,
2.014459
]
] |
[
false,
false,
false
] |
C15H31InNS2
|
C15H31InNS2
|
A31B15C2DE
|
[
"C",
"H",
"In",
"N",
"S"
] |
[
0.3,
0.62,
0.02,
0.02,
0.04
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
49,
6,
6,
6,
16,
7,
6,
16,
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,
1,
1,
1,
1,
1
] | 50
| 5
| 0
|
[
0,
0,
0
] |
[
"OMol25_validation_data0059_15260"
] | null |
data/MD/6584/MD_2410481304316621834796584.json
| null | null | null |
{"basis_set": "def2-TZVPD", "charge": -1, "composition": "C15H31In1N1S2", "data_id": "elytes", "homo_energy": [-5.0427324238776645], "homo_lumo_gap": [7.7967151692458], "input": "RI-J, COSX, DEFGRID3", "integrated_densities": [91.000010576139, 91.000010576139, 182.000021152278], "lowdin_charges": [-0.094524, -0.228211, -0.217333, -0.220295, -0.225625, -0.197325, -0.197224, -0.210494, -0.217965, -0.292551, -0.298308, 0.646737, -0.306566, -0.389536, -0.595857, 0.650321, -0.04196, -1.005943, 0.47705, 0.076636, 0.03873, 0.039699, 0.098205, 0.102877, 0.096842, 0.100594, 0.103206, 0.102653, 0.099082, 0.107186, 0.088707, 0.107109, 0.097749, 0.10326, 0.10889, 0.084652, 0.104868, 0.08854, 0.054305, 0.097005, 0.012284, 0.014233, -0.115769, 0.027832, 0.027194, 0.061533, 0.078001, 0.057485, 0.061682, -0.159656], "mulliken_charges": [0.141936, -0.794801, -0.777195, -1.004416, -0.637021, -0.462585, -1.187075, 0.12367, -0.694361, 0.015627, -1.216162, 0.88267, -1.572938, 0.300403, -0.738831, -0.312812, -0.512077, 0.223167, -0.456839, 0.564624, -0.277382, -0.390021, 0.416738, 0.386089, 0.345394, 0.407892, 0.344711, 0.336338, 0.273575, 0.421138, 0.378122, 0.402479, 0.404442, 0.465007, 0.493984, -0.201788, 0.424684, 0.092678, -0.443294, 0.480599, 0.332989, 0.472333, -0.400641, 0.448558, 0.421177, -0.368387, 0.551661, 0.313742, 0.481058, 0.101143], "n_basis": 1019, "n_scf_steps": 15, "nl_energy": 18.34953455151545, "num_atoms": 50, "num_ecp_electrons": 28, "num_electrons": 182, "property_keys": {"atomic-forces": "forces", "energy": "energy"}, "reference_source": null, "s_squared": 0.0, "s_squared_dev": 0.0, "source": "omol/electrolytes/outputs_unsolvated_120424/tetrahydroindate_mol1006_-1_1/step5/orca.tar.zst", "spin": 1, "unrestricted": false, "warnings": ["B97M-V or wB97M-V functional requested.libXC variant has now been activated.Any manually given DFX/HFX/RangeSep scaling parameters are IGNORED!", "Analytic gradients for DFT-NL dispersion can only be done using the self-consistent method,Switching to SCNL", "Self-consistent DFT-NL dispersion not compatible with AutoTRAH.Switching AutoTRAH off"], "hash": "241048130431662183479658456696435847585317076105889172545750611418786823003244769285408885281068226806056272345622549631525765811957650072919629843686859", "id": "MD_2410481304316621834796584"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Levine, D. S., Shuaibi, M., Spotte-Smith, E. W. C., Taylor, M. G., Hasyim, M. R., Michel, K., Batatia, I., Csányi, G., Dzamba, M., Eastman, P., Frey, N. C., Fu, X., Gharakhanyan, V., Krishnapriyan, A. S., Rackers, J. A., Raja, S., Rizvi, A., Rosen, A. S., Ulissi, Z., Vargas, S., Zitnick, C. L., Blau, S. M., and Wood, B. M. OMol25 validation. ColabFit, 2025. https://doi.org/10.60732/8baea040
Cite this dataset
Levine, D. S., Shuaibi, M., Spotte-Smith, E. W. C., Taylor, M. G., Hasyim, M. R., Michel, K., Batatia, I., Csányi, G., Dzamba, M., Eastman, P., Frey, N. C., Fu, X., Gharakhanyan, V., Krishnapriyan, A. S., Rackers, J. A., Raja, S., Rizvi, A., Rosen, A. S., Ulissi, Z., Vargas, S., Zitnick, C. L., Blau, S. M., and Wood, B. M. OMol25 validation. ColabFit, 2025. https://doi.org/10.60732/8baea040This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_lcjsp7ctc1hy_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
OMol25 validation
Description
The validation set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory.
Dataset authors
Daniel S. Levine, Muhammed Shuaibi, Evan Walter Clark Spotte-Smith, Michael G. Taylor, Muhammad R. Hasyim, Kyle Michel, Ilyes Batatia, Gábor Csányi, Misko Dzamba, Peter Eastman, Nathan C. Frey, Xiang Fu, Vahe Gharakhanyan, Aditi S. Krishnapriyan, Joshua A. Rackers, Sanjeev Raja, Ammar Rizvi, Andrew S. Rosen, Zachary Ulissi, Santiago Vargas, C. Lawrence Zitnick, Samuel M. Blau, Brandon M. Wood
Publication
https://doi.org/10.48550/arXiv.2505.08762
Original data link
https://huggingface.co/facebook/OMol25
License
CC-BY-4.0
Number of unique molecular configurations
2762021
Number of atoms
283298012
Elements included
Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, O, Os, P, Pb, Pd, Pm, Pr, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Ti, Tl, Tm, V, W, Xe, Y, Yb, Zn, Zr
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 17
Size of the auto-converted Parquet files (First 5GB per split):
6.18 GB
Number of rows (First 5GB per split):
800,001
Estimated number of rows:
1,842,259