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_1000062327993714907675696 | 1000062327993714907675696416216580974561106058633595031264122176753090693008132565570507891823132965514599429179860333320312031506291077675019066216225460 | 2025-04-16T18:42:12 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -170.792466 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4903174274561621071149379 | 4903174274561621071149379529040732744551865590807276732563380760687462100701400848599170088342151418062311148478742015289526690488375940075339084639331139 | 12297302972844442478260223437992010209877467218386451758436762716087735452701930461117456692488874317158949397121623006083360035501106963687366967982483393 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.3777184949680157,
-0.007261493351765304,
0.29493655309080363
],
[
0.7443048468308958,
0.033827428141434274,
-1.910910325378068
],
[
-0.6079620163970683,
-0.008659032762798263,
0.06883952686752491
],
[
-1.4121499146421612,
1.2692739719826922,
-0.2376732... | [
false,
false,
false
] | C10H20OSi | C10H20OSi | A20B10CD | [
"C",
"H",
"O",
"Si"
] | [
0.3125,
0.625,
0.03125,
0.03125
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 32 | 4 | 0 | [
0,
0,
0
] | [
"10954223"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8079/MD_1157353475879676146728079.json | null | {"nuclear-gradients": [[-0.010376471657109858, 0.0005492396989884964, -0.002361853367594579], [0.001655335762517039, 0.0005526950709474244, -0.005761047375925995], [0.004969111545004731, 0.000482629184744315, -0.003405613236112476], [0.001224129485992118, -0.004217254052715847, 0.0011321568413870924], [0.0014538170783607797, 0.003977338037725096, 0.0012440707655580249], [-0.00016399521091838896, 0.00017918489662053496, -5.022092529286383e-05], [-0.00011599043455023775, -4.0985097684794744e-05, -2.0499497149826376e-06], [0.0009012318762889719, 2.5998185657926676e-05, -0.00038978958173904927], [0.0003757141675512601, -0.0013803834439492942, 0.015990776664747127], [0.002001693709975343, 0.002197200292411665, -0.0007192431578521294], [0.0021252748703041425, -0.0024529710580785025, -0.0008499626206498654], [0.00044224075658834676, -8.462740463134543e-05, 0.0007096593788308742], [-0.0002617692322231292, 0.00015219186553103197, -0.0028751310176186894], [-0.00046166521208072586, 0.0012732283533521522, 0.0015719398400435409], [-0.0009365938201310124, -0.001168021621442852, -0.00047678592246068333], [-0.000946489119604143, 0.0012124029423505485, -0.0004476526746987985], [-0.000479329594920333, -0.0013340442497921461, 0.0015333624650523004], [0.000641741745495757, -0.0017261129846903994, 0.00019590617602845682], [-0.00037205142656178674, 3.409936478101148e-05, -0.0021294816673867556], [-0.000371426408476892, 4.9376219373414694e-05, -0.0021170413569609526], [0.0006693657641024601, 0.0016597290067426108, 0.00025882342935830345], [0.0016320606838194035, 1.30723924100525e-05, -0.0005651190363582896], [0.0002523010301979231, -6.127326985179969e-05, 0.002163382228415967], [0.001006277405280822, 0.0005191743841660279, -0.00143937378806016], [-0.0002078559500101868, 0.0018135365316325179, 0.0005193016271975192], [-0.0018481610061709811, 0.0001221476941198125, -0.0011847518892899556], [0.0010169869034109486, -0.00045238019303142944, -0.001454514668568337], [-0.0018495157885336118, -1.4898888780888749e-05, -0.001137894583144812], [-0.00019090113375673886, -0.0018616907846369867, 0.00046174928309971003], [-0.0016993327438904072, 1.0354649767490426e-05, -0.0009519144265502824], [-5.0623222623205745e-05, 0.0010543208463136761, 0.0012938944799324103], [-3.51108233284092e-05, -0.0010832765683495191, 0.0012444180663283386]], "hash": "11573534758796761467280790451508203743287037564546397925862812994641812546856000366935233176066881888173901717832970175943733501688905405380125327726436072", "id": "MD_1157353475879676146728079"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000044284406326030894478 | 10000442844063260308944780311911126424655364480969836755040955906229559875864570464564526756096095049608884497683864992584039059030834230674146599969865380 | 2025-04-16T21:14:40 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -122.109383 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5406384403138570463461440 | 5406384403138570463461440825810557986493794353895510502173340913693815786516183404856291459956154871773516365399646930726897233344323205147980334374976013 | 5247930692559210263850127488025962034278540420528070357860859428014787097514429247398593767691563764676037634529587960483228445610309370108720881828283216 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.3333138023466016,
0.7985134907149835,
-0.5729038458845436
],
[
-2.263317959275702,
-0.4560097554469129,
-0.3293413907077828
],
[
3.7566375235510945,
1.2266595618860443,
1.0138899813579185
],
[
-1.4842260587054463,
-1.3298290812104299,
0.581100308679675... | [
false,
false,
false
] | C5H15NO2Si | C5H15NO2Si | A15B5C2DE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.20833333333333334,
0.625,
0.041666666666666664,
0.08333333333333333,
0.041666666666666664
] | [
14,
8,
8,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 5 | 0 | [
0,
0,
0
] | [
"123732527"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1255/MD_1089125940151352457901255.json | null | {"nuclear-gradients": [[-0.0004479852212674881, -8.375388178115425e-05, -0.0003927204299320994], [-0.0006739191069845979, 0.0005105468357087764, -0.0008157554918992212], [-1.0395994470074809e-05, 0.0002028034116833368, 0.0003110707715509296], [0.0007110350022837104, 0.00024810958128004373, 0.0008204889483069608], [0.0002573219761132131, 5.7972983677427016e-05, -5.036685122226532e-05], [3.34467776778286e-05, 0.0004445497603989048, 0.00016687696148512336], [-8.836252493055208e-06, 0.0001692138869347721, 0.00012184659183910511], [0.0005082114768301222, -0.00022537948569947627, -0.0002373709752565239], [-0.00020240746035088113, -0.0001810923733776221, -0.0006597703744886301], [-3.970985878113612e-05, 4.872547435127447e-05, 0.00020417824138807192], [-0.00021597290938236516, -7.545128474692498e-05, -7.690081622254421e-05], [-4.182709517722007e-05, -5.745634600923121e-05, -0.0003321989436666848], [0.00017685796483283718, -0.00037823830900245934, 2.178125729392908e-05], [-0.00010886742103570157, -5.402458801346714e-06, -0.00034418771591959615], [-6.109748667082186e-05, -0.00033880052206389976, 0.0001455204380031297], [0.00037224111939276845, -2.0946444648851826e-05, 0.0001695064034076687], [-5.882377375973827e-05, 0.00023241847366886498, -0.000244773601778571], [-0.00036104994219744897, -0.000493299916708826, 3.0209984580579947e-05], [-0.00042199298089516446, -1.643155512849627e-05, 0.00039398615885619207], [0.00026006498328211237, -0.00010675574890721729, 0.00019875669483140126], [0.00024263903509377818, -0.00015228112762061052, 0.00018849804764763976], [0.00016276165262748537, 3.8340256706806096e-05, 4.251866167098061e-05], [-6.039452894259362e-05, -1.697813095832396e-05, 0.00018862666224690874], [-1.1299955725568928e-05, 0.0001995869210442341, 0.0001501793772775154]], "hash": "10891259401513524579012559449924364126717693446724044445392410901796024883353196891755989547924240740798791524663586547568819406397253849574582105583658117", "id": "MD_1089125940151352457901255"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000083067278370628989121 | 10000830672783706289891210694469093468362532303073171232358703142698428062852706794544415680986317591434274276997024060732242220819402129032936918142805727 | 2025-04-16T18:04:13 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -107.869745 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1201239824858208619934335 | 1201239824858208619934335720210133321510140437107492159933660750709564301866047564774187462443343234681013579588586321313232632251561095032875096186824571 | 8955667597681109909565856669460929201481669311007252856055643720603584314473437737730767963723608219721726663043268836274748649152243509702326240518938970 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6293946660527111,
-2.119875635992851,
0.8631349473446635
],
[
2.075388998916541,
0.07687799239128752,
-1.171204551928681
],
[
1.6547474029833524,
1.4201512499838767,
0.6170579083577648
],
[
-0.8124781654246735,
0.18979028686789853,
1.1462760803516265
... | [
false,
false,
false
] | C5H11NO2Si | C5H11NO2Si | A11B5C2DE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.25,
0.55,
0.05,
0.1,
0.05
] | [
14,
8,
8,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 5 | 0 | [
0,
0,
0
] | [
"153671621"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7724/MD_1893939658597514893137724.json | null | {"nuclear-gradients": [[0.00014739436911069578, -0.0006690231120204495, 0.00024327974906556882], [-8.689123534260496e-05, 0.00021641781429154362, 0.00015206002728107587], [5.3693259488411385e-05, 0.00010579163359712609, 0.00012187998418998444], [0.0005409583412421782, -0.00025154781035811115, -0.00011822685940876815], [0.00036944625044616256, 0.0011450072532593956, -9.342069487610839e-05], [2.043992828312794e-05, 8.100665191595071e-05, -0.0002552239690371062], [0.0001069408611752102, -4.503939035685266e-05, 6.208563641043795e-05], [-0.00036021904859217385, 0.00019735721893303728, -0.0001896575539666644], [-0.0005813890392990036, -0.0005087863065304678, -0.00017187004463577022], [-0.0001158941710730998, -3.8584086197928205e-05, 0.00018221039617002062], [-3.817266013231401e-05, -0.0001473357374121769, 4.128641067269558e-05], [-2.3024587550143824e-05, 9.125140116825435e-05, 2.8162595383815355e-05], [-6.892279701651754e-05, -5.707060226641249e-05, -6.678965747510748e-05], [8.755644738100158e-05, -3.351631432335854e-05, 2.318502460924693e-05], [2.760279044985204e-05, -1.6968680062988485e-05, -2.434090028766186e-05], [-0.00011770254795963548, -8.675052497917527e-07, 2.1654165305106727e-05], [-3.352735362477972e-05, -2.734894178094083e-05, 2.3948381830489768e-06], [6.024400403326735e-05, -5.173850192211842e-05, 9.097019295211539e-05], [-3.070561313547442e-05, 7.705738781535542e-05, -4.237572127355633e-05], [4.217280211584007e-05, -6.606237249906575e-05, -7.263619262373549e-06]], "hash": "1893939658597514893137724811485688464324529603207142490968277118600944307447507331275146369035919393746676319844478614146886355040535215842176350244591481", "id": "MD_1893939658597514893137724"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000077095135501231545190 | 10000770951355012315451907661537415308491616577807704718825351571350768489243051193635267165285241402184748594784776049055107389036393962343904530822286476 | 2025-04-16T16:45:28 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -108.208109 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4001827838447707425832158 | 4001827838447707425832158430160828329696175764640113980469991035409356852496762209140245082328571806692017581379070880673920673776422229843546233943951258 | 6920698841225518168999419713978666720427763102158815194851886797520880575157722258440007649552883426440141707906269112387579278205013851695594089842146051 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.34226768938192426,
3.465559926694222,
-0.40184359469499553
],
[
-0.5623288350270484,
1.661157362252198,
0.5829982570261343
],
[
-2.059410965686496,
1.1059883215388238,
-0.056500551180960965
],
[
-2.3886782608820307,
-0.0928323074238053,
0.762537135678... | [
false,
false,
false
] | C6H6ClN3OSi | C6ClH6N3OSi | A6B6C3DEF | [
"C",
"Cl",
"H",
"N",
"O",
"Si"
] | [
0.3333333333333333,
0.05555555555555555,
0.3333333333333333,
0.16666666666666666,
0.05555555555555555,
0.05555555555555555
] | [
17,
14,
8,
7,
7,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 18 | 6 | 0 | [
0,
0,
0
] | [
"152612141"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3599/MD_1257715269192247101743599.json | null | {"nuclear-gradients": [[-5.519440301683527e-05, 0.00020580281813641503, -7.142571499316204e-05], [-0.0003647877613327515, -0.00014245799402379098, -0.00021642609886531522], [0.0005875809769485184, 0.0004957104092613575, -0.00013092126429224118], [-0.0006348452941468846, -0.00022685770920216633, 0.0003908606368157106], [0.0009649679550518893, -4.862403720603712e-05, -6.413107145665724e-05], [-0.0005614475731541412, -6.280594287907639e-05, 1.5776298095482786e-05], [-6.067518820448822e-05, -3.118856336250167e-05, 8.836027309960952e-05], [0.00016806259747737356, 4.157098685253073e-05, -3.1751639928247845e-05], [6.876849048804045e-06, -5.018267480439393e-05, -6.447042842370456e-05], [5.741549533295129e-05, 0.00010224456248133453, 8.336594982837475e-06], [4.693852629796184e-05, -1.6174067130870766e-05, 3.7265908311177686e-05], [1.687235847710679e-06, 1.4482551736122652e-06, -4.466223440309483e-05], [3.011156296425884e-05, -0.00016853409613860567, 3.1712882683961246e-05], [-9.106426325391003e-05, -2.3162396994112808e-05, 2.0896578943790485e-05], [-2.322127509942297e-05, -2.353557417460708e-05, 1.3005664417573755e-05], [-4.913119709538202e-05, -5.46972047655323e-05, 2.4737077516621574e-05], [-3.304381830173112e-06, 1.903732978904683e-05, -2.5298882687835826e-05], [-1.9969861835478916e-05, -1.7594101012601727e-05, 1.8135420183493568e-05]], "hash": "12577152691922471017435998151110989857180875823907360295708331164567467239975684778394042165055965004937525409227132478964988553547379335513116997191590911", "id": "MD_1257715269192247101743599"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000065559891026535859480 | 10000655598910265358594804195295577863247880223100652741813256072337057951465555225314022598251441055254350988747817181886602596842312215935365019670110591 | 2025-04-16T16:57:08 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -129.179941 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9310536488428796298256048 | 9310536488428796298256048882453073349788786597129552722067550999553823726502408949201382782243133211715272447111039169793501034080063941717370853107210616 | 6773186390925395445606365742998737413843755010303830267886825021513270049689513976423796190462116931742346261007668138835421635883106974292947613768763005 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.845230481805467,
1.8374259079338422,
0.04036608487629207
],
[
-1.6181873091386265,
0.06981893665354084,
0.026594838081942174
],
[
1.5720224717509446,
-0.036893071479795356,
0.006488522145355606
],
[
-0.001465825589620487,
0.5311524720820207,
0.05351645... | [
false,
false,
false
] | C5H17OPSi2 | C5H17OPSi2 | A17B5C2DE | [
"C",
"H",
"O",
"P",
"Si"
] | [
0.19230769230769232,
0.6538461538461539,
0.038461538461538464,
0.038461538461538464,
0.07692307692307693
] | [
15,
14,
14,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 5 | 0 | [
0,
0,
0
] | [
"89266470"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0612/MD_7977090335964202212250612.json | null | {"nuclear-gradients": [[-0.0011531679861079675, -0.003736869144521658, 0.0014695969188472007], [8.592355787585452e-05, -0.0007767278270606188, -0.00028960963256424233], [0.002693115148387183, 0.000742070229562661, -0.0003559347228085035], [0.00025033845108059265, 0.00029478844115221815, 0.00025780464519407106], [-0.0002147081812299907, 0.0004855526555468591, 0.0008149360091939779], [0.000353485545207277, -0.0002587659122809771, -1.0049574109939823e-05], [-0.00015179891525568447, 0.0003741122300776128, -0.0006262270967585006], [-0.0001514958326848161, 0.0018422401947401918, 0.0031175485384329895], [-0.0004269088316934453, 0.0016800619241418703, -0.0026884492767404186], [0.00034107471728056054, -0.0002611827969635101, -0.000165373404075176], [-0.0002410436315417055, 5.831810174189225e-05, 0.00014553414435769556], [0.00018527431230106104, 0.0001362554104389096, -0.0005367919612666823], [5.4439404588505505e-05, 0.0005009137861676468, 0.00032754899514456255], [6.7018180637692685e-06, 0.0005434861363648451, -0.00023598200291125555], [6.887295525131217e-05, -0.0006493157300761683, -3.397581882342881e-05], [0.00030925855923478394, -0.0003691165784197649, 0.00011502968740523623], [0.00017871074485225494, 8.876150039234935e-05, 0.00045570909357676076], [-0.00025931972490446153, -3.714915540197352e-05, -0.00011999950886834425], [-0.0002766722292096782, -0.00046478574323091247, -0.0003355915359262013], [0.00025956061308893296, -0.00016135018511411159, 7.857591163362732e-05], [-0.00018306862355678798, 0.0001136777284357559, -0.0004995483435676429], [0.00019734465481454174, -1.920116835483482e-05, -0.0002489550561729219], [-0.00033966031385342175, -0.0009537982391679642, 0.0007869522028942899], [-0.0002680104343817346, 0.00018180918475495036, 0.0004345227612298285], [0.00020919132688333313, 2.121975466806948e-07, -0.001460895124767922], [-0.001527437104490269, 0.0006460027595280494, -0.0003963758485490596]], "hash": "7977090335964202212250612815552881184833030999070301645035153420120017445012095850957380291146688255931795207057285305582220667670448366373138604487856129", "id": "MD_7977090335964202212250612"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000012090929923968997254 | 10000120909299239689972544198615623226694073677686557894786894332617341498397722049532539204043621370917758827683372005776571670081287490498850842145563768 | 2025-04-16T18:24:27 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -123.115622 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1156790712570249707115080 | 11567907125702497071150802253096618666258491178801236159054959484198493230050220056484391514108155513509590318396294686841256157564515686728216614829216673 | 11599745740273380482224774446711539323723601749042979267143731582820861833257596187439053326653597138660345107582889240251130685122842904426239495471385690 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.7172968142196985,
1.3974482963449106,
0.8071102379162551
],
[
0.6097625378813438,
0.07748310445411785,
0.39815925748297365
],
[
0.5190643650078608,
2.0814723561932893,
-0.7520276598805626
],
[
-2.815078334302683,
0.1678263265809017,
0.151527912786316
... | [
false,
false,
false
] | C5H11N3O2Si | C5H11N3O2Si | A11B5C3D2E | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.22727272727272727,
0.5,
0.13636363636363635,
0.09090909090909091,
0.045454545454545456
] | [
14,
8,
8,
7,
7,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 5 | 0 | [
0,
0,
0
] | [
"150087292"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7622/MD_1252304622990690674117622.json | null | {"nuclear-gradients": [[0.002832969685269347, 0.0009299749641224436, -0.0005272936858442637], [0.0013250298068240287, 0.0005885804242594322, -0.0006243261352549421], [0.00020144299516240837, -0.0005753013876123063, -0.0007936798038042883], [0.000457451641901703, 1.833966137656486e-05, 4.238893578920983e-05], [-0.00077992274889619, -0.0006844207929574978, -0.0005555048471205185], [-0.0004473336328004447, -0.0015022948927019355, 3.441872138468679e-05], [-0.0017907420537737351, 5.3321293905200395e-05, 0.0004708066211126026], [0.0002674582317874403, 0.0004963525884980508, -0.0005806398950241818], [-0.00011496247647307274, -0.00027451564712916554, 0.0002451359516394979], [0.00020709967995813537, -0.0006829614254340312, 0.00011225814828275749], [-0.0021329899427425347, 0.0007981291067164813, 0.002149391783506875], [-0.0003994071507507792, -0.0003311045068216518, -6.381446764277008e-05], [6.656808441770302e-05, 9.789279458796325e-05, -0.00011912584517721333], [-0.00010174316722147918, 8.022591412912026e-05, 0.0006338781576470382], [5.667299440822991e-05, 2.388083425404502e-06, 0.0004538807925724444], [0.00033920542468561223, -0.00026110127504226725, -0.00012633833367491358], [-0.000316712537392677, 0.0005173058692387486, -0.00032961079635595816], [-8.106722197767313e-05, -0.00025626412710289144, -5.4452786461755407e-05], [-0.00021007227794987465, 0.0007556204616495811, -1.6514717357396773e-05], [0.00047301888363980316, -7.537663981141578e-05, -0.0003104420898964481], [-4.0800681712593035e-05, 0.00019283461568615136, -0.00023515385057706244], [0.0001888364636366405, 0.00011237491701802044, 0.00019473814225660105]], "hash": "12523046229906906741176224172486827322840760265679134084142192475217736158278129661401371645699913304653161656024982691022477741627001695271071103519607114", "id": "MD_1252304622990690674117622"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000061882039874211944887 | 10000618820398742119448871602605044886880579096689241274921752213712019415793559041429504247095517190308802401111887245675255134358431729944994794286186386 | 2025-04-16T21:37:17 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -128.569026 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7731692468608882618783108 | 773169246860888261878310874418957564806904575575439444896180702677495650292944658997796322700783622527676339689180456390800448619734376717560059725790757 | 1703575667214681478370300749376153397266055924771172974865054070346349966015948819076164476580989688781847204363676757396638314396755306606523417711499779 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.999569307487836,
1.0596886108558967,
-0.2780390087590679
],
[
-3.3098827751839925,
-0.9732336009745519,
0.8883379034568336
],
[
-2.7118170974661764,
-2.84600010385658,
-0.41710585527934885
],
[
2.2940943297506085,
-0.5217371763511087,
1.25805336217706... | [
false,
false,
false
] | C4H16N2OSi3 | C4H16N2OSi3 | A16B4C3D2E | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.15384615384615385,
0.6153846153846154,
0.07692307692307693,
0.038461538461538464,
0.11538461538461539
] | [
14,
14,
14,
8,
7,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 5 | 0 | [
0,
0,
0
] | [
"154344860"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4032/MD_6109939013026244335584032.json | null | {"nuclear-gradients": [[-5.089992976215262e-05, 5.0986354069107464e-05, -1.703018370156985e-05], [-1.4421129042490843e-05, 3.522754344178786e-05, 0.00010963662694300403], [7.531748411342427e-06, -0.00010633355060363315, -0.00011746818786705716], [-3.2327307863794094e-06, -5.2745575559953905e-06, -3.947531494208994e-06], [-5.285185101138674e-05, -3.2016120507446964e-05, 5.163917727086441e-06], [-2.084591772516372e-05, 2.5562580953713974e-06, 3.738003278927673e-05], [2.16420084536455e-05, -5.064918073603083e-06, -1.4374978535348405e-06], [-1.7839178540729035e-07, 4.367149582816291e-06, 6.199878265619282e-06], [3.018884303742777e-05, 5.6568510798847086e-05, -4.6838005620177244e-05], [1.7245484254823265e-05, 4.7955690722819995e-05, -6.9580174117398205e-06], [7.155697456129457e-06, -7.79073029496366e-06, -1.2033460180216803e-05], [3.4423957229907056e-06, 2.8352038502067385e-06, 2.569259546348653e-05], [3.1960030773066074e-05, -1.0003787360604021e-05, 1.2767356529750543e-05], [-1.307558439487847e-05, -4.40457490948319e-06, -2.8396475120812994e-05], [1.6759149133907297e-05, -5.433350184997165e-06, -6.376487083747325e-06], [-2.4847730762973226e-06, -8.7209900806543e-06, 3.890725506411501e-06], [1.7892686931092545e-05, 1.3871741016545152e-05, 1.157549729958065e-05], [-1.96415986207188e-05, -1.4466752095991624e-05, -3.0909326530135076e-05], [-9.266562785569573e-06, -3.16213639276158e-05, 1.622856237102884e-05], [3.7353123818739957e-06, -1.0259682829199973e-05, 1.0538944399947913e-05], [-4.796045560849031e-05, -5.273595458479906e-06, 1.2932196249204053e-05], [7.970137730033733e-06, 1.945765739554852e-05, -1.1765753149067873e-05], [2.8110127240742902e-05, 1.1592464431613444e-05, 5.2690170900384155e-05], [1.2430341203166586e-05, 1.1154999840996672e-05, -5.4039509587374036e-08], [9.820628083381737e-06, 7.705601856291921e-06, 4.385263367720571e-06], [1.8974333785311126e-05, -1.7615201219284317e-05, -2.586680229064584e-05]], "hash": "610993901302624433558403240133494395854470542168265148244495213605293789262979477036424023220732397431784805491518409487042621478448933608503234116027035", "id": "MD_6109939013026244335584032"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000018428123127931968015 | 10000184281231279319680158675143467649172664651836735834243773851088778300229888849320122134907571129906565057422388799418949455039307166296236139271781901 | 2025-04-16T20:58:52 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -130.266612 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2610792654296004611413856 | 2610792654296004611413856311204550357400731804825514271924731725545155821803014795848693676691086997290850210643534668948228732852977359122474438473770036 | 3083279794125949103665574273171415136870156426482623473559194968702874899985365215631915468984843762268488038486737137675420755136738678463974432787089290 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.3151155071240175,
-0.5323818988830333,
0.008343826577434179
],
[
-0.06414515862577161,
0.5555895382315955,
-0.061318569565714194
],
[
-1.5397863422032532,
-1.179725862939279,
0.06693206560334902
],
[
1.3141843061056642,
-1.7186433472137659,
-1.45324277... | [
false,
false,
false
] | C7H14O2Si | C7H14O2Si | A14B7C2D | [
"C",
"H",
"O",
"Si"
] | [
0.2916666666666667,
0.5833333333333334,
0.08333333333333333,
0.041666666666666664
] | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"560162"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1584/MD_1215106140428240083841584.json | null | {"nuclear-gradients": [[-0.0005052461989932851, -0.0038772910855986546, 0.0007452556626461697], [-0.0029031403785585307, 0.003465274831182689, -0.0017771734056664362], [-0.000812354375309501, -0.0011573599834639348, -0.0013839298694955711], [-0.0002841962709273585, 0.00045044063341352517, -0.00013975458748468383], [-0.0006954309727278532, -0.00030525561742871193, 0.0005900574574826071], [0.001937231109424457, 0.0023789543154655573, -0.000996939662190588], [0.0024715271352811876, 0.00040086664798794254, 0.003272354800066578], [-0.0007331104096572669, -0.001918016329264607, -0.0007553092960037689], [-0.00022929141204523047, 0.0006932277060872241, -0.00010562838329262604], [0.00038615106005003645, -0.0009359895898195811, 0.0004954330451618567], [0.0001642386099607732, -5.524007033094775e-05, 0.00010128258433038579], [0.0001468216918546731, -0.00014289698385626108, 0.0005723258706273181], [-0.0002480000725127638, -0.00011143632443989659, 6.701050041737385e-05], [2.9898599795429575e-05, -0.00013973774267529845, 0.00018654003644268206], [0.00022136916349072724, -6.958563398786604e-05, -0.0007246171088299008], [0.0004600740643071177, 0.00023647269585634812, -0.00022075992054858097], [0.00016173416531280226, 0.0005495675049136608, 0.00014264586277240774], [5.5078922974332796e-05, 0.00019125116985114834, -0.0001884709480308675], [-0.0001878312315848074, 0.0005057993560695915, 0.00017648936913369054], [0.00043992558546560305, 0.0002828950349639322, -0.00024831075805662947], [0.00026674301845819147, -0.0003475855749440957, -8.557138639288451e-06], [0.00037388507933722035, 0.00029521545711131916, 0.00022524373380763778], [-0.0007410407665952946, -0.0003556153467261619, -0.00026819946113938655], [0.00022496388319933879, -3.395507036692166e-05, 0.0002430116164896203]], "hash": "12151061404282400838415847917773717699069995836561280997685041847780981565216563861590964590884278741505498726459138479564623242943701079288230118986954290", "id": "MD_1215106140428240083841584"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000041025024851507024025 | 10000410250248515070240252384827275801898835048562471782312220061283908703240188051660192240845837710332578813403183761626336866118482561539238257426089340 | 2025-04-16T18:07:29 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -142.810557 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1298705432955627478504442 | 12987054329556274785044421638249988253835973405697141763235474332544750874512997835725705144401213099791676799865273358407999413332656246750689583285709416 | 9794951804872693285812090368521019592575330667403421942025763177615036144189906439079029831005145669470833195581231692634948745739820720267076387085284229 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.4069006346001816,
-0.049352713520934836,
1.3433681304674692
],
[
0.5337693685683835,
-0.9482227740678304,
0.6690183933438332
],
[
-1.5443338763311523,
-0.0038880867419204762,
0.41655074500364314
],
[
-2.783138106446542,
-0.29107440291269776,
-0.3340958... | [
false,
false,
false
] | C6H15N3O2Si | C6H15N3O2Si | A15B6C3D2E | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.2222222222222222,
0.5555555555555556,
0.1111111111111111,
0.07407407407407407,
0.037037037037037035
] | [
14,
8,
8,
7,
7,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 5 | 0 | [
0,
0,
0
] | [
"152422620"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9182/MD_6810479827556286881009182.json | null | {"nuclear-gradients": [[8.7997687698017e-05, -1.929194529355536e-05, 8.860555466907396e-05], [8.411863162856069e-05, -1.529485452092956e-05, 1.4430443394462599e-05], [0.00019033295745857502, 0.000281391003248974, 8.175621861327938e-05], [-0.0002668131959948526, -0.0001727553459774942, 6.371753586997006e-05], [0.00018967382184557408, 0.0002553242048968726, -0.00035447016183424757], [-9.938421756829421e-05, -0.00015058199146317702, 0.00020193633658755416], [2.84685713639999e-05, -3.9913247530585854e-05, -0.00012811516195217358], [-4.856092676075379e-05, 2.9957734554905625e-05, -0.00011944282088946879], [-7.809848130989328e-05, 7.403338930514327e-05, -4.0076173851337576e-05], [-6.302498432054339e-05, 6.457723399724397e-05, -0.000105936665531673], [-3.091019873167571e-05, 0.00010511062584894992, 9.3807874178696e-06], [-0.00017124465563384033, -0.00026636320604846224, 2.87137282529135e-05], [8.667233858172663e-05, -0.00013176297127843512, 9.17778850187704e-05], [-3.6307866915835494e-05, -2.79872537910963e-05, -3.032943350630355e-05], [-4.266255063928605e-05, 1.5154629764028352e-05, 2.277758954023165e-05], [4.029077642567306e-05, 3.935068277194411e-05, -5.522887779672287e-06], [-1.4099639752309296e-05, 1.0006074380769815e-05, 2.270053224356559e-05], [7.328148333447416e-05, -3.591854925657369e-05, 6.70069968753139e-05], [-3.315411017682964e-05, -5.370017959001639e-05, -1.7613972129339415e-05], [2.1412218804846526e-05, 1.9050444195224347e-05, 1.1659909590977118e-05], [6.228259475838986e-05, -1.766420395403574e-05, 8.018565082652512e-05], [-5.89141861540362e-05, -2.183036095833576e-05, 1.6738866217679682e-05], [-8.129499909221603e-05, -5.326105227663146e-06, -4.512021997400959e-05], [-1.1032351625950811e-05, -2.9503860715281314e-05, 5.030208886953552e-05], [6.390772063434339e-05, 6.752070010537915e-05, 2.2496239975173152e-05], [2.4949121995205968e-05, 1.2455492286683303e-05, -8.824738867649249e-05], [8.211444014693041e-05, 1.3961860249523492e-05, 6.068852216182256e-05]], "hash": "6810479827556286881009182487124271925019062093313254659660092190018554276793193911210894222835855551608559413633038436939234960545178869070644787874677698", "id": "MD_6810479827556286881009182"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000068241221662693220257 | 10000682412216626932202579212984602085790744367248024353387312287130147631593259296477658377547604869919061347573294034112668871293786861512677996744720597 | 2025-04-16T20:16:40 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -113.405122 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5292916664483214488156166 | 5292916664483214488156166773571528737984614117539482911468698533168387395434901569379396614917190033411152705932060783231833351673994596477939298339765869 | 1537833925209528663176308858715705525742066841531542405878212790016795258574998834493256855824195818103532728383181156991078617418406506497423896214258265 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9698993101344758,
0.054515763617932644,
0.003271965092998215
],
[
-1.707071495379678,
0.6092493717384544,
0.7773674614296364
],
[
-0.9016896682141614,
-0.2616113065949491,
-0.05906403436374648
],
[
-1.7749739480375204,
0.7885607664428628,
-0.6439010337... | [
false,
false,
false
] | C6H14OSi | C6H14OSi | A14B6CD | [
"C",
"H",
"O",
"Si"
] | [
0.2727272727272727,
0.6363636363636364,
0.045454545454545456,
0.045454545454545456
] | [
14,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"13230433"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5458/MD_7807665173151849059535458.json | null | {"nuclear-gradients": [[-0.007321253356162284, -0.0031651494604920814, -0.0018675598261292136], [0.008116607945058595, -0.00673171589742804, -0.01024960351042337], [-0.002308302131183292, -0.0016171333431897264, 0.00883390540412709], [-0.0017923581652212637, 0.002559878095394918, 0.001531925478163948], [0.008454898788628576, 0.01033054368546917, 0.000988363891624892], [0.00012196727014260708, 0.0017705826846246653, -0.0009799525389730343], [0.0003495745822532823, -0.001258642303052326, -0.00038319608624804184], [0.00025522604279798136, 0.0006367562061545708, 0.002113743952111219], [-0.001903619899629378, -0.0030402983602687457, -0.0002618863015095566], [0.0029463904037667623, 0.0018041049016747407, -3.9962349989033734e-05], [-0.0017098210899172096, 0.0005166380171468361, -0.0009970291004938153], [0.0008412179633368487, -0.0014275198577953223, -0.00012576858157014074], [-0.0018460841992521222, 0.0001417085993367851, 0.0008551984447777569], [0.00022474502835924138, 0.0008053791162784046, -0.001945544085262756], [-0.0001433196059610003, 0.0020478766531062467, 0.0005531633865298853], [-0.0021180504477145623, -0.0002749583178289892, -0.0002408539495614061], [-0.0019889391045379927, -0.0004814578952653353, 0.00013995225575434095], [0.0007336293671148942, -0.0019737526274189684, 8.754813664610981e-05], [0.0008553641345497594, -0.00026750815340740366, -0.0014831842397758825], [-0.002106059379985105, -0.0002475202977086564, 0.00015960913050224398], [-8.717705802605206e-05, 0.0013496222694170186, 0.0017746101995121297], [0.0004253629115817096, -0.001477433714747756, 0.0015365202901866412]], "hash": "780766517315184905953545875191926531285570321979225326405825277523322057687449044497246670907472129923279204874236790941917952571767063491428443242005933", "id": "MD_7807665173151849059535458"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000052310160825174910798 | 10000523101608251749107984731242108498248277036694295667340089735157343957409381445315558748677037781916813590827755020133825943664426088457706752591794740 | 2025-04-16T21:37:22 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -121.650015 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1247936514726559386318134 | 12479365147265593863181346311318447141689535128784485450120098521260847597987470194979897393157102976479101396705313808003858528354586709376846718830536619 | 13200603931315878276777659627800556615614568120342966195705544185472561947225869514991618122885584013888203597457523651502563363665730220226325968402524595 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.0268054080187152,
0.16208349361184296,
-0.11070315689888728
],
[
1.0336687021397444,
-1.4261412246843483,
-0.486149117303995
],
[
2.773609343944579,
0.6204066045378176,
0.125247066402031
],
[
3.748392316475762,
0.5860536505848115,
-0.46904923701728984... | [
false,
false,
false
] | C6H12N2OSi | C6H12N2OSi | A12B6C2DE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.2727272727272727,
0.5454545454545454,
0.09090909090909091,
0.045454545454545456,
0.045454545454545456
] | [
14,
8,
7,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 5 | 0 | [
0,
0,
0
] | [
"85440384"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7920/MD_3141691642093525414737920.json | null | {"nuclear-gradients": [[0.00024185056313294728, -2.8659553495280677e-05, 0.00016410062831064419], [0.0001100132516278895, -0.0001495984143527588, -0.00013444914087810947], [-0.0004179500533662261, 1.995047527565917e-05, 0.0002555088748280658], [0.0004018685550572816, -3.193216698004672e-05, -0.00025773951253125544], [-0.00028952532797224946, 0.00022598077296076004, 0.00014427591839403343], [7.341889257391384e-05, 1.9222294179025134e-05, 2.926484306335756e-05], [-3.0059287206411084e-05, -6.105037588858859e-05, 1.2819059256437341e-05], [-2.1432355630972652e-05, -2.023420399349573e-05, 4.732344562973812e-05], [-0.00014226331691721708, 0.00010127946559856712, 5.1867210069614735e-05], [1.6327611438491294e-06, 3.5115169049557994e-05, 3.1631274309270186e-05], [0.00010932998520567721, -3.072121749282253e-05, -3.344244614916932e-05], [6.368027160428378e-05, -7.148120925844684e-05, -0.000156713129750454], [-2.5294867971511493e-05, -3.7326378547405767e-07, -3.1182910963650116e-05], [-1.0443056302847097e-05, -2.4190542803407694e-05, -2.189812690447911e-05], [-6.3250452352251e-05, 2.0197128345869787e-05, 9.364699179923438e-06], [9.182552755251121e-06, -8.01114670528844e-06, 1.9482954656869298e-05], [2.6908628767249493e-05, 1.8417152080799526e-05, -3.6318546663804664e-05], [-2.3621639087202636e-05, 8.67071394218972e-06, -2.1865655197223114e-05], [-3.751209054088729e-06, -5.3600962873434595e-06, -1.793877250475338e-05], [2.5205547797012836e-05, -1.2076972608868238e-05, -4.038925988413259e-05], [-1.690119588676742e-05, 2.4516444570119894e-05, -1.2039594676500222e-05], [-1.8598247917611218e-05, -2.9660452350726433e-05, -1.6618115944226273e-06]], "hash": "314169164209352541473792089010180634927203319168247911082901334883218161392290761832201325113287815511734063928188217269337438634259527285635523011714082", "id": "MD_3141691642093525414737920"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000030897430755265323757 | 100003089743075526532375738707424283052733761658417605549182750389489289781713054443609968460940535964365880129453913708582196625693545627884975210371408 | 2025-04-16T16:03:23 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -101.762877 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5727730581647510302528237 | 5727730581647510302528237424473242490473173935872454220190533910893808343887554918784283882420207800050887935459312576945638786605802739595352023633989368 | 4328839213242376894810078336617809492143580840306231790146866038385860564325082072435765243675134303725452444141648380154649710088247628757981612188303116 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.41116018722401637,
-0.6824775364506017,
-0.6021460751219014
],
[
-1.9197158493373934,
-0.20887502632230756,
-0.5251280711855414
],
[
0.9974628876862863,
0.4059288731375144,
0.5594745889372269
],
[
-2.7733758018138026,
-0.19363211053489573,
-1.828206870... | [
false,
false,
false
] | C4H12O2Si2 | C2H6OSi | A6B2CD | [
"C",
"H",
"O",
"Si"
] | [
0.2,
0.6,
0.1,
0.1
] | [
14,
14,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"20802072"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5029/MD_1136872672077735987695029.json | null | {"nuclear-gradients": [[-0.0002747895926244689, -0.0004521684735540693, -0.0006069714111197464], [0.0005187915355120391, 0.0013370033064294784, 0.0008917070180114962], [6.884236800465858e-05, -0.000110842047307479, -1.9924149149261268e-05], [-0.00024338827258927164, -0.00017281315684288461, -0.00035118609504839225], [0.00024270711936040298, 0.000278513589231397, -0.00023977911614427478], [-0.00021011719912104846, 7.059517798795255e-05, 0.0004852199455957947], [-0.00013435681330357902, -0.000395658794083634, -0.0005713658317953709], [-0.00014483845336584101, 2.3270777061175607e-05, -1.9308422965409098e-05], [-5.36712638082861e-05, -1.0848132156641538e-06, 4.193981166064705e-05], [5.074164841697144e-05, -4.574355496032214e-05, -2.0947730372683385e-05], [2.870497917168126e-05, -0.00020307305364769264, 0.00012948385807118502], [-4.5763872367420125e-05, -8.643621799502262e-05, -8.462219819909124e-05], [2.0833674583274998e-05, -3.1337488222169576e-05, 0.00010343069050007533], [0.0001018478098639553, -0.0001602732712843949, -2.7341971646870033e-05], [0.00014721593142526826, -1.4699384405799868e-05, 0.00018483801187778423], [2.6588097392432108e-05, -0.00014887745307406915, 0.00015759882300448076], [-6.238580434014301e-05, 3.556187730066938e-05, -6.850919835645663e-05], [-3.3144646619584245e-05, 6.285615006754977e-05, 5.711348432343287e-06], [-3.4669288811647825e-05, 2.0562651050249974e-05, -8.879107290421465e-06], [3.085204322060611e-05, -5.355820535270729e-06, 1.8905724934170767e-05]], "hash": "11368726720777359876950292276454238306483125412191961683671108765821972724319049891765331983994263096333897546328272719826591224921141257776501643393874124", "id": "MD_1136872672077735987695029"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000055011295959033197742 | 10000550112959590331977423469665441735811330894987805155433360489516667684926354870394982376823644200934805871490623058983634392588570920005293085904100455 | 2025-04-16T21:21:56 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -151.328205 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1135439849864069047890958 | 11354398498640690478909580233044816846890022938843646223756212924524809623500808874694111436032024197518459631763583933638920872389137640674460292823523538 | 5260785435188567367165048427653620120335197870041219336557514352485881307548144881785002820417013373447746107906079452781251258184813619955520871326025988 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.4385646191390955,
0.1528298016947189,
-0.06854033336638019
],
[
-1.7068884982236512,
0.2729117637674624,
0.03789688338901809
],
[
-3.7640342024309184,
0.9978741264178633,
0.030236918914563017
],
[
-3.408019876591997,
-1.2675622823809445,
-0.13592989161... | [
false,
false,
false
] | C8H16O3Si | C8H16O3Si | A16B8C3D | [
"C",
"H",
"O",
"Si"
] | [
0.2857142857142857,
0.5714285714285714,
0.10714285714285714,
0.03571428571428571
] | [
14,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 4 | 0 | [
0,
0,
0
] | [
"15727083"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6001/MD_6897101615373858718756001.json | null | {"nuclear-gradients": [[0.0003396367226540251, -0.00022227277846314082, 8.009412918813774e-05], [-0.00023201108412937435, 0.000316638016759116, -0.00031954024454669544], [-0.0001789181106860898, 0.00014764046627821985, -0.00010520748511233797], [8.627662168825654e-05, 0.0003856628023878281, -0.00012165375557705442], [-7.316068122726063e-05, -1.1498017941739725e-05, 0.0002798531690266479], [0.00011093522788489767, 0.00037709499838649627, -5.349579950289306e-05], [0.0003878063822682321, 8.574137412162276e-06, -1.868233303661325e-05], [-0.0006365766835586597, -0.00037849598459755893, -0.00015966619156113638], [0.00012964863347366887, -0.00020806524563856868, 0.00040885760511600504], [0.00036969327607038567, -0.0006448597103678172, 6.522249076839978e-05], [0.00013253115660634413, -0.0005483755133223303, 0.0005423581930154903], [-0.00018300525130141558, -0.00021641490912876438, -4.061354670693096e-05], [5.2683902055117434e-05, 3.936595851329983e-05, -4.777326366841628e-05], [-2.311852245311314e-05, 3.9627330964088734e-05, -5.7271405134628734e-05], [8.91430789877533e-06, -3.138915948068783e-05, -4.398833529643151e-05], [-2.0698474981839485e-05, -3.829318330374455e-05, -4.099418337752417e-05], [-4.8877961129259974e-05, -8.164406575378189e-05, 3.1534916976285166e-05], [1.1406335397388687e-05, 4.309725650842613e-05, -2.5360055823050326e-05], [-0.00010217076328773748, 1.8834007802820445e-05, 6.50749892053597e-05], [-6.698812451810843e-05, -7.422848281560836e-05, -1.823363994655791e-05], [-0.00011337366464784032, 7.271095516096699e-06, -1.6278825736859208e-06], [6.061735899906602e-05, 0.00042548092714536737, -0.0002873722359537872], [4.843485977001345e-05, 0.00013188498314935365, -9.30602371691165e-05], [4.069729019430882e-05, 7.573817201569783e-05, 6.409845242838028e-05], [4.4993432764956365e-05, 0.00011349789958667379, -9.010268245932856e-05], [8.634745190644496e-06, 0.0001349154774092329, -6.073611207821401e-05], [-0.00011708586232281992, 7.103317154507973e-05, -2.340052420160696e-06], [-3.6925068672561686e-05, 0.00011918034943378321, 5.0625496219857445e-05]], "hash": "6897101615373858718756001713840466267254172751379340957579870588471211353819809972672556220236309805221567058996880259908538356538757592194318507220547515", "id": "MD_6897101615373858718756001"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000009084843363291612197 | 10000090848433632916121976793834770130261439860664899678659428870977452107319485516015700111067011675590224237420207620075071411672705094982517570945279457 | 2025-04-16T16:23:41 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -135.738169 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1219717195710003942453624 | 12197171957100039424536246518866219864636492509183915281592760691673013350784336123316222189734125107128479589286227053447138331875203601335336409290929807 | 7646710649851583335142312569447484644205322625493253083405131479794669760773397038111886245923144049705564378978932867816129692896305158821907473429656822 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.6815194038223757,
-0.9018047530536516,
1.1136058693729722
],
[
-1.3817072824287318,
0.27150143097589974,
-0.4291022616271034
],
[
2.0606108606590756,
-1.7442091930319128,
0.48890257681074545
],
[
2.723014351924033,
-0.30680161702911984,
-1.13430597847... | [
false,
false,
false
] | C6H15NO2SSi | C6H15NO2SSi | A15B6C2DEF | [
"C",
"H",
"N",
"O",
"S",
"Si"
] | [
0.23076923076923078,
0.5769230769230769,
0.038461538461538464,
0.07692307692307693,
0.038461538461538464,
0.038461538461538464
] | [
16,
14,
8,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 6 | 0 | [
0,
0,
0
] | [
"85824347"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0291/MD_6574659310346824124710291.json | null | {"nuclear-gradients": [[0.011534441781641952, 0.005953407274657452, 0.0049175004000345905], [-0.007857099734164751, 0.0011606237983468166, 0.013201252666593206], [0.011315961051258927, 0.004062367271228732, -0.022458588549190375], [0.005698518090630424, 0.0002637481478601413, -0.010499323184652286], [-0.011383444423813569, -0.009597933686706351, 0.006965251162406607], [0.0039907852368806385, 0.0015674758674280877, -0.001731855294955565], [0.002539038852190772, 0.001205828973152097, -0.006320567435976996], [-0.0007888390409910508, -0.007730579900725779, -0.005829783783241166], [-0.0005147530087548133, 0.00014908131407765399, -0.0024015925528948555], [0.003786458334412175, 0.0012926694331073473, -0.00196113156504483], [-0.01083093387536039, 0.004511258553485774, 0.028425475610439666], [-0.0054196635736061165, -0.001381422798035293, 0.001932266641048527], [-0.0024664322310460653, -0.005297609945150333, -0.0035726615395594136], [-0.005721277237331645, 0.0025425092282069257, -0.002178072098560153], [-0.0007395264358099883, -0.006737556034609834, -0.002504954651070242], [0.007640299857271456, 0.008975549903489225, -0.00010710012075735133], [0.002536533699786584, -0.005277840311380209, -0.0015650918354329795], [-0.002178378201983321, -0.0014002889250490976, 0.004640359847041687], [0.004941167222230665, 0.0015328433494614466, 0.000829858314179914], [-0.002667262142274888, 0.00431296719745141, -0.0021286630368078418], [0.0039048948208328066, 0.003764420534465103, 0.001514987145691632], [-0.0030847117318006092, -0.001068995656540291, 0.004378953244051664], [-0.005312610934038256, 0.00222752874878977, -0.004728583470171884], [0.004187247071634248, -0.003531609606020519, -0.0024730854515103693], [0.0030600656841444553, 0.001537807147017631, -0.006550425260866388], [-0.006170479131939633, -0.0030362498780079085, 0.010205574799205206]], "hash": "657465931034682412471029148683484267910820356315571564882486713802580855856960271727160360125193276536263571613032208523352919492192194355418754549964668", "id": "MD_6574659310346824124710291"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000060508860900338554602 | 10000605088609003385546024993411607293866905874224659988129154103326439261094564532265164054868131591493554114615423956184386274582847191140217172192772747 | 2025-04-16T21:37:17 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -84.94388 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8633637781665069739939219 | 863363778166506973993921934084510398059522596770285060448442074600225975457591442997807460344445116670750843383100107343453436831344921089898702684698939 | 13168570587649180368704864968440430479595102515864692731093575953626874996707087055815387210481221695930219304953226606334797609530006246761930941127838211 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.9217281642690052,
-1.8643242401102065,
-0.15986517413366602
],
[
-1.6034397395737863,
1.970880381874301,
-0.42692617636847024
],
[
-1.147063756971665,
0.7288579443107117,
0.6173972785600131
],
[
-0.6681773299927843,
-0.48275265379248644,
0.11107797321... | [
false,
false,
false
] | C4H10OSi2 | C4H10OSi2 | A10B4C2D | [
"C",
"H",
"O",
"Si"
] | [
0.23529411764705882,
0.5882352941176471,
0.058823529411764705,
0.11764705882352941
] | [
14,
14,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"123576366"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7802/MD_1093267007138597189697802.json | null | {"nuclear-gradients": [[0.0049438081167117775, 0.003934095966923122, -0.000321737327079724], [0.002060659857556372, -0.005766034467055224, 0.004244932579854808], [-0.0018281597875115243, 0.0018360077095037881, -0.005880080113142331], [-0.00549687053450625, -0.002236669117242014, 0.0003530673591740433], [-0.00277308914619041, -0.004260656522357988, -0.00022570412113965795], [-0.002194624428305276, 0.0023309197310096494, -0.00010716772261769254], [0.0026923192050872765, -0.0013049473473354355, -0.0008566933996481008], [0.0018683891122494877, -0.0011604945859729197, -0.0010810885015848659], [0.0006865002876091227, 0.0007945163496790789, 0.00331705666488829], [-0.0015474122277452658, 0.0026482398342623894, -0.0006232559322933823], [0.001353247011340301, 0.002078142730087092, 5.681437001821518e-05], [0.00024773072946054485, -7.97104460946509e-05, -0.0028352515540784524], [-0.00196885048252985, -0.00015514251068589826, 0.0017880495675528297], [0.0018609599913158316, 0.001440010731355156, 0.002190516756230314], [0.0014879861638442417, -0.0010210335731544963, -0.0009259421941154707], [-0.0009589540003285483, -0.000671926736852134, 0.0005794586695971702], [-0.00043363986805783155, 0.001594682253930488, 0.00032702489838400844]], "hash": "10932670071385971896978025220737527477025332369672978302613224897984438219947779428961145053347853502792193712910767533418747862190251962585733977404592581", "id": "MD_1093267007138597189697802"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000043347810393275320790 | 10000433478103932753207900535666775506739428441108360472449393636007529218640537861445884082519911605044505772727282857004208388222625578229195284874312368 | 2025-04-16T16:45:28 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -96.970563 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9883959260892884736037866 | 9883959260892884736037866181483183644547390469382456099062161426170629808947736897213342442284708957861071202379478993046207655614398646262966661968920976 | 10330590031846760460334319370323306252248941053419785483959490595965412986401141359153065417816431916686832220059413487914168750461234825137858788771679194 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.001737390221678,
-0.5034297160470352,
0.092409050236812
],
[
-0.1305476915744868,
-0.9304096205781343,
-0.17559124924527328
],
[
0.25052045362661746,
0.40343299878214345,
0.23661243083150565
],
[
-0.9309146693627852,
1.2704050862117207,
-0.229564020066... | [
false,
false,
false
] | C5H12OSi | C5H12OSi | A12B5CD | [
"C",
"H",
"O",
"Si"
] | [
0.2631578947368421,
0.631578947368421,
0.05263157894736842,
0.05263157894736842
] | [
14,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"153978186"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5224/MD_4493333547644792228075224.json | null | {"nuclear-gradients": [[6.467529216363209e-08, -0.00026770456325166337, -0.00014706168564785653], [-3.234043191841013e-05, 7.855531017482546e-05, 7.026072424034702e-06], [7.295048679629218e-05, -1.813624879667679e-05, -0.00015220460249832778], [2.0104816328776263e-05, -0.0002886218633535142, -0.00012475415698193814], [-4.26901679144002e-05, 0.0006350472432461071, 0.00016388471665062702], [7.973217691039863e-05, -0.0001990668859674672, 5.199475212257141e-05], [0.0003388127650278342, -0.0005082279183614463, -0.00032787021796137623], [-0.00012346440587818007, 3.8769379046393185e-05, 0.00014849330847602142], [-1.429950666008694e-05, -5.4288707310900746e-05, 3.210837718372055e-05], [-3.157875963284987e-05, 0.00016929041471710517, -6.265078203340551e-06], [1.2523501425323792e-05, 5.99216261625275e-06, -3.3482343179372366e-05], [-0.00014868319340992023, 1.436848836969647e-05, 6.403791926892488e-05], [1.290484822762502e-05, 4.8894245826741683e-05, 0.00013401429909580805], [-8.179239393503373e-05, 0.00016219813281122234, -6.486720666431559e-05], [-5.1262679505215955e-05, -1.589003778617352e-05, 0.00016227052927857553], [3.4270196281579486e-05, -4.273719214532291e-05, 8.397966727520554e-06], [-6.881480464029605e-05, 0.00014353469757626413, -2.0129082603203876e-05], [8.838252644967776e-05, 0.00017343561265038455, 0.00011414237989610891], [-6.481964924527769e-05, -7.541227006182777e-05, -9.735947384181996e-06]], "hash": "4493333547644792228075224582727883049117606854047850125774568879000101163807391053943825456109418852731382437670079896270881261873745479431310960856533628", "id": "MD_4493333547644792228075224"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000280592581074741613919 | 10002805925810747416139197169724178056009996094965899355448294302829572738226857412806071363098684219740402427542768651568165515084322397133429689654864717 | 2025-04-16T21:56:50 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -98.028965 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1025868966244685321187472 | 10258689662446853211874720979637173231186787834614566989437947097969423277256862334212837638543736035685763554379312170090904414796410958514135009309941317 | 374232768997198149094632460638451530202539402747042363625423969798577170494099076575065691172192130523393545235594489379066720671245541582147184293438894 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.6050490615461537,
-0.7854249449316814,
-1.7521828571200593
],
[
-1.5136675061881033,
-1.9552292056875065,
0.9640774947087107
],
[
-3.339323431678856,
1.7236882511907996,
-0.12034451941044697
],
[
-2.7754413519956658,
0.22306838217025926,
0.40163559384... | [
false,
false,
false
] | C5H9Cl2NOSi | C5Cl2H9NOSi | A9B5C2DEF | [
"C",
"Cl",
"H",
"N",
"O",
"Si"
] | [
0.2631578947368421,
0.10526315789473684,
0.47368421052631576,
0.05263157894736842,
0.05263157894736842,
0.05263157894736842
] | [
17,
17,
14,
8,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 6 | 0 | [
0,
0,
0
] | [
"123950536"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7661/MD_1208210965951400383047661.json | null | {"nuclear-gradients": [[-0.0003358771936682338, 0.003144774838093494, 0.007676504435753382], [-0.00017136879221748218, 0.0028740363543288167, 0.0003757402998665796], [0.006226379869989015, -0.011373868520706154, 0.005398680626855697], [-0.013037374548884342, 0.016445662450027897, -0.0008535431308467052], [0.009512529282032662, -0.004381840128484968, -0.0023338310891302095], [-0.005123615657441429, 0.001664858094735675, 0.0023305132193761303], [0.0030846137240100424, 0.001900884116646448, -0.0002696956833636804], [0.010869730252023653, -0.01492591840581579, -0.01370245736266649], [-0.002248444350463983, 0.0008095624526626333, 0.00022518422270513354], [-0.008454869541671019, 0.003477074657203945, 0.0018825100402404347], [0.0017591573871389588, 0.0015686607173824706, -0.001509383083141495], [0.0015513270771642215, 0.00020904072708433674, 0.002454206485175083], [0.00010744912612708281, -0.0005775416294267009, 0.0010371338882430416], [-9.670034682123508e-05, 0.0002835424735492168, -0.0010411257728317126], [-0.0005943903375081535, -0.001501654521051972, 0.0011787748017008017], [-0.0007064994315314882, -0.0001576433353168984, -0.0018360096508662717], [-0.0022351709588730034, -0.001934092903268422, -0.0008704142884354739], [0.0007012746765173649, 0.0025815651165819044, -0.002032041440157827], [-0.0008081502359226278, -0.00010710255422593127, 0.0018892534815235843]], "hash": "1208210965951400383047661957999817311234863150122234621196418012524810430636366572047778300076635569519512548581580416959295607758568854752240510322411564", "id": "MD_1208210965951400383047661"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000225345182579656910408 | 10002253451825796569104081035394789459762388041067645172888787757824059014557633782666152992509957985443613366014865836960206385289276755576802189999393168 | 2025-04-16T17:23:25 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -157.961398 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3893321183076299791929726 | 389332118307629979192972667600683192501655341185968720899788662020913625521737296986266746904276559914728334329301076706836782467732869171479499874867610 | 11889216304594594018523971847472195240534481916519546678393725335250471779919191452482498641509252051283325039691725780287160252841364125343699939784173415 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.7054555930237172,
-0.5682770453913565,
-0.1726040927073975
],
[
-0.3856085953876734,
-0.06804494047850436,
0.8033491170811008
],
[
1.540718136507014,
-0.5589555468651218,
-0.4264322335619822
],
[
-3.1932457836897803,
-0.42081712540338967,
0.9796551743... | [
false,
false,
false
] | C8H19NOSi | C8H19NOSi | A19B8CDE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.26666666666666666,
0.6333333333333333,
0.03333333333333333,
0.03333333333333333,
0.03333333333333333
] | [
14,
8,
7,
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
] | 30 | 5 | 0 | [
0,
0,
0
] | [
"102055575"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8388/MD_1177862282839409761168388.json | null | {"nuclear-gradients": [[0.00025411473039122054, 0.00048380965546018177, 0.0006066827693180033], [-0.0006925402762030975, -0.0001585642638456128, -0.00043864063227694246], [0.00016583249597703124, 0.00046141070984176186, 0.0007865582762494085], [0.0002704847616842412, 0.00012058463313542653, 0.00039567733210096146], [3.302138294498006e-05, -8.552314574488699e-05, -7.536471335251584e-05], [1.216276513805202e-05, -8.107541661865324e-05, -4.946527316254495e-05], [0.000697251616506831, -0.0015916727016470405, -0.0005677469827900831], [0.00013390239765842638, 0.00092083089031723, -0.00016085456352567967], [-0.00039217300687604157, 0.0008388823509534746, -0.0002784965633641185], [-0.0002971204705372595, -0.0007053006586849926, -8.795573363077858e-05], [7.815779605287473e-05, 8.55195171237978e-05, 0.00012127408211308885], [-9.079574997410565e-05, -1.7097633982307687e-06, -9.15755153715589e-05], [6.658473810288282e-06, -0.00021270827658400522, -4.753180844757428e-05], [-0.00013998031342747134, -7.033273735374401e-06, -9.845554370206855e-05], [0.00010129330527871537, -2.758447879348714e-05, -2.8464515193578863e-05], [4.919405958364247e-06, -1.158062391438401e-05, -5.97282198422256e-05], [-2.7515431547216158e-05, 0.00018449796134437015, -4.876711597898172e-07], [0.00015778156867748532, 6.881142740748266e-05, 2.617086900130439e-05], [-0.00016001231377214099, -8.282634714566758e-05, -7.904968032300428e-05], [-2.9222290086772633e-05, -8.66114271398183e-05, -2.441325743557545e-05], [-9.803359437800965e-05, -6.461455895178797e-06, 6.888784572760933e-05], [-0.00028229116967875385, -0.00028095742880879845, -0.00015321982599388533], [-1.985811946617898e-05, 0.00022086463039538333, 0.00017385405871609552], [0.00039292293087388343, -0.00020307224674182396, 0.0001152021576681907], [9.851395670236316e-05, 0.00014844748835741078, -3.7896392450752415e-05], [-0.00013307747562913696, 6.864832591586211e-05, -3.409865042378902e-05], [0.00011295157502474797, 7.217346767077425e-05, 2.983533206878183e-05], [-9.407650534513898e-05, -8.094636022631181e-05, 2.9363257514211665e-05], [-4.913690857550785e-05, -3.7262992465204925e-05, -4.453656579135983e-05], [-1.4135537182673406e-05, -1.3590196533684655e-05, 4.476127760169952e-06]], "hash": "11778622828394097611683887412978937279583351894018128440439637216617251856284510740278485184158694264848030488908053566674690279268856511961173467352415972", "id": "MD_1177862282839409761168388"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000295861267145287928098 | 10002958612671452879280980995509463220959036583420469785555805139380113376688769142964454752448696384633286100903531041105310311408880711665569885002119750 | 2025-04-16T21:22:14 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -160.042159 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1303739003299418985368867 | 13037390032994189853688679162673992653318919858930926117845883646763515183068944051385288632866913789201167641950649800622554620301443797396596006646374695 | 8037803169620042454795984643907082491452449445662463499649807871040078030480685519633199593692121757427222821243003239685459353158818184561864776510623069 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9115739155682354,
0.07503751954392379,
0.018322614805282817
],
[
1.7828406560008352,
-0.5008915321046062,
-1.2945279669205627
],
[
1.9114437691659814,
0.5709794116305098,
1.2780915504333343
],
[
0.03726209199647841,
-1.2207691729336902,
0.7933465596768... | [
false,
false,
false
] | C7H18N2O2Si | C7H18N2O2Si | A18B7C2D2E | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.23333333333333334,
0.6,
0.06666666666666667,
0.06666666666666667,
0.03333333333333333
] | [
14,
8,
8,
7,
7,
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
] | 30 | 5 | 0 | [
0,
0,
0
] | [
"89400392"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7636/MD_8729293716124326253597636.json | null | {"nuclear-gradients": [[0.00010493587512054776, 0.0007502847594146837, -0.0005802257718586097], [-0.0005786546542203759, -0.0005505878454272978, 0.000686770706028642], [0.0005264989233930358, 0.0005806794307198751, -0.0006255522732247209], [0.0016306753535224351, 0.00044887551940121957, 0.00015360870213422593], [-0.0006012459462585252, -0.0009908890035478929, -0.0004597825469137195], [0.0006663553117922424, 0.000559513332258871, 0.0004788533765931295], [-0.0004478983626856499, 0.00021091508737297083, -0.00025673649414811634], [-1.4432343816059112e-05, -6.5425811937074975e-06, -0.00014734850840728803], [-0.0002219544104487926, 0.00036210115566630405, -8.213087195907134e-05], [-0.00042101124859814413, 0.00020223977786604165, 0.0006161154173952284], [-2.023757557359941e-05, -0.0004535030567776563, -6.745015345488542e-05], [-0.0005200024274164439, -4.173460515460715e-06, 0.0002803725492599038], [-0.00016953168834699876, -0.0003238582164444652, 0.0005948324275343375], [-0.00020656921274260902, -0.00025721313000437484, -0.00044026322502125953], [-0.00026713640126375515, 0.0001700501953798086, 0.0003884027942116451], [0.0004775044504200446, -0.000532529313967709, 0.00023969886863833788], [0.0005662299512452103, 9.950420895295748e-05, 0.00014981447493852244], [-0.00010919645680710582, -0.00039089920173463567, -9.254544351541395e-05], [-0.00019555693669561064, -0.0004417271158483605, -0.00016895942428969747], [0.0004903328654257479, 0.00013450990586379277, 0.000145733468801672], [6.478118431079788e-05, 0.00013592324061396057, -0.0006379636416352281], [0.00024144240845080245, 2.8590296436989826e-05, 0.00016214352090032074], [-0.0006460327190642632, -0.00028624685837934594, -0.0005723806626458879], [-0.00010947341709851538, 0.00025389221350912333, 0.00021053364904657085], [-0.000182815793921198, -3.3672773149992045e-06, -0.00023764142241018894], [0.00014035874429562737, 0.0004394741133306774, -0.0002192360379418506], [-9.181862353289671e-05, 0.00017416797472886108, 0.0004013317265448165], [7.082183422183651e-05, -0.00029059900590651107, 0.0001500548825247785], [-1.838750506381936e-05, -5.775671573541534e-05, 0.0002735458314101384], [-0.0001579811786439667, 3.9171571281695555e-05, -0.00034359591853633194]], "hash": "8729293716124326253597636151021002114369549381869438315922137187960281449615190496514961506409291689472269572861669822319135603590426193976833471385055154", "id": "MD_8729293716124326253597636"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000214464017003834853467 | 10002144640170038348534679035641287716163480612379433989168219136493807421170117991892983038512439646786410165630782530153526083946285774158889606351044235 | 2025-04-16T20:03:40 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -186.957828 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1070973664011121894018526 | 10709736640111218940185260712233821489294581763689705801012816798997033698500333765956582539261278365356367694912146960424359087860895702093061787767661707 | 3118005172399001330239403570819055596942982265505070133665508558799380930466108566562150174552983014118992829748890736763263851004531996799298182804000214 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.8211892419249183,
0.04197348337718187,
0.03698125735244908
],
[
1.2200890311166999,
-0.04647579748367401,
-0.5041465489421545
],
[
0.10098655343964485,
0.06550195334556132,
0.40673659813708246
],
[
-0.7480443495790658,
1.2711656524696333,
-0.0360043307... | [
false,
false,
false
] | C11H22OSi | C11H22OSi | A22B11CD | [
"C",
"H",
"O",
"Si"
] | [
0.3142857142857143,
0.6285714285714286,
0.02857142857142857,
0.02857142857142857
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 35 | 4 | 0 | [
0,
0,
0
] | [
"68738805"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4095/MD_9908897760600561550954095.json | null | {"nuclear-gradients": [[-1.8378179556741287e-05, 6.179571864445022e-05, -9.467065397772724e-06], [-5.290763164953218e-07, -8.470038506036051e-05, -3.842683067132546e-05], [4.4796422887834955e-05, 0.0001289548016457989, 2.5531123256772485e-05], [-5.649164621136457e-06, 2.1785503551387147e-05, 1.3047286940483486e-05], [-6.700763670359835e-07, -5.317386321669556e-06, -1.5229344229661053e-05], [-5.786222524600885e-05, -8.785116370390016e-05, -4.831093039965755e-05], [2.3336157762260092e-05, 5.683708694034521e-05, -1.1691756623268039e-05], [-3.329745938015274e-06, -5.384623087518374e-05, 4.831863290468693e-06], [2.186008858739954e-05, 1.63882114897169e-05, 4.200460944406423e-05], [1.3699716292653435e-05, -1.1205886740555653e-05, 9.413737892077084e-06], [4.558075483413731e-05, 3.745027596389451e-05, 4.597820268906444e-06], [-6.944362081283402e-05, -1.9843339087575787e-05, 7.625178759103327e-05], [3.3931434136333265e-06, 2.847490495198031e-06, -8.003229894532049e-06], [-9.127084168020544e-07, -3.362168526922138e-05, 3.5379705854045457e-06], [-1.1478443960211474e-06, -6.157556129454818e-06, -1.800824439169969e-07], [-6.013337747167335e-06, -3.7660047029580996e-06, -1.3625273456466326e-05], [-8.156661517087388e-06, -8.871012951186078e-06, 3.37654434062307e-06], [4.144862256839155e-06, 2.068196167910382e-06, 9.570443390031762e-06], [8.866251145709136e-07, 2.8275312155145495e-06, 6.00075327962978e-06], [1.743537214386058e-05, 7.841588972228537e-06, 7.972177962330174e-06], [2.269107250778918e-06, -4.618038074581207e-06, 6.69911481463445e-06], [-5.396206292942339e-06, -4.335804180133293e-06, 1.948845625915004e-06], [-2.5383510992545426e-06, -4.486679993028716e-06, 1.302530279310417e-07], [2.823295454430874e-06, 1.5272343655692186e-05, -1.8724087331563772e-06], [-3.5807656214913386e-06, -5.783942563567594e-07, -6.948501650496905e-06], [-1.2034486464970886e-05, 1.8684860700677017e-06, -2.5674019258655477e-06], [-8.86786299669687e-06, 1.3097587018375815e-05, -4.592707850137469e-06], [1.044394872003142e-06, -6.164607971154054e-06, 1.7109194534375642e-06], [-6.226813147234695e-06, -1.682405375956042e-05, -1.368771034272932e-05], [9.435070962770931e-06, -2.124736991651655e-06, 1.421885190881303e-06], [-1.988472148418257e-05, -1.4390723273682526e-05, 7.817853218750328e-06], [2.7521349116398218e-05, -1.1217004712358709e-05, -1.0243598322263421e-05], [2.1998254137378685e-05, 1.0970024653903156e-05, -2.9896678870165676e-05], [-4.713907418506624e-06, -3.383850363960337e-06, -1.3478691582337244e-05], [-4.888859626325111e-06, 3.299697934050237e-06, 2.357222820377419e-06]], "hash": "9908897760600561550954095479596922935847050119888740223612190936100476737968487920088549457259771160173626201189829822521214411241881494436586301635823818", "id": "MD_9908897760600561550954095"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000225343585129324515484 | 10002253435851293245154848958396776517505691536066082602324301141902477924607784130547875459261334767001620556429877648699861687813614697353789855976907939 | 2025-04-16T20:48:50 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -120.601765 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2373562213670850675247196 | 2373562213670850675247196835583692166109812771948807320719063542186296806819904592378681232922204383017635805952389701274877549966804955670580549210917385 | 3282392496681404590573444284728956655123117122556412658200935717582451407228255310935100575757426504619259455462925350785013657356797025761735626866776873 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.528313325732477,
-1.2263064633729128,
-1.581008332865184
],
[
-2.2723119764513333,
-0.013300070099371883,
0.06070031992720853
],
[
0.5167027233342446,
-0.2290012069741475,
0.02100011068321877
],
[
2.0843109855729938,
1.4584076866860116,
-0.11120058609... | [
false,
false,
false
] | C6H13ClO2Si | C6ClH13O2Si | A13B6C2DE | [
"C",
"Cl",
"H",
"O",
"Si"
] | [
0.2608695652173913,
0.043478260869565216,
0.5652173913043478,
0.08695652173913043,
0.043478260869565216
] | [
17,
14,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 5 | 0 | [
0,
0,
0
] | [
"153307629"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3567/MD_9428935196276412645853567.json | null | {"nuclear-gradients": [[0.001967359858318897, 0.008250256762036461, 0.011866195897422532], [0.00021165055491046883, 0.007115054591077266, -0.005986458104870994], [0.002487102531532012, 0.009227341131433704, -0.0011534727661914794], [0.008245658348267917, 0.007234962096763304, -0.0007608139355098665], [-0.0007574953120461493, -0.009670664989671673, 0.0027400100933469766], [-0.0005730130688452225, -0.006086687073160277, 0.001642889517021857], [0.00018887213834330847, 0.003468154785183333, -0.0030543752643303517], [-0.008296250332806116, -0.0056864404675382695, 0.0003017454917773216], [-0.005764072646462019, -0.0067135456747208465, 0.0007749136323686866], [-0.004588826845267274, -0.0017025958662570788, 5.458801855403731e-05], [-0.0013316089576752327, -0.007022621866091491, -0.0023175389139928225], [-0.0015751500048230215, -0.006305851666396824, 0.0025064104080837085], [0.0005336243263282897, -0.003176660840086572, 0.00404829295403316], [-0.00034715457480353313, -0.0037357926801221053, -0.004717933866111804], [0.0036617315923637545, 0.003004759799979448, 1.2960381013843561e-05], [-0.003381239010487128, 0.003478290788744523, -1.6507345780142877e-05], [0.004524732504627435, 0.002121496552477103, -0.00025716002782592314], [-0.0007370653205228989, -0.0036141608573844438, -0.004980645586984272], [0.004718935708144366, 0.005476219313933102, 0.0012156807334209058], [0.004648906895436411, 0.00544813513201793, -0.001965300924471544], [-0.0007263070763651796, -0.0025282673829359796, -0.002114662118154031], [-0.0007235504511824547, -0.002245114066963666, 0.002418831335974385], [-0.0023868408569866304, 0.00366373247768305, -0.00025764960879417977]], "hash": "9428935196276412645853567319248452138068990515776858528639451887896937607254714973382519837125961426868551620431981406889550323878131722530870716255369255", "id": "MD_9428935196276412645853567"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000246542953237152031964 | 10002465429532371520319641282547977589689143756457311038812688066515583999813162451214494593113539465335279912695726550845461941845755908676316261650320146 | 2025-04-16T21:38:17 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -96.288806 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8490360466008049823540975 | 8490360466008049823540975281887934557439661802855819239605625542592550607520399234603725883288688130201959319259560747953656121585381560978994063215015671 | 12773822600158274082204315980191193562822077858545148420076929547464757668768427785962287818940795554161834651054638363571951920220678981237197916292011129 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.128333801868168,
0.46042774965038713,
0.6419056132770234
],
[
-0.7589612844255823,
0.9183897638324467,
-0.27888018883190135
],
[
-0.05544786298522928,
-1.812088223889594,
0.10443630414685856
],
[
0.5419614494385534,
0.5102191990049492,
0.0251087880036... | [
false,
false,
false
] | C5H10O2Si | C5H10O2Si | A10B5C2D | [
"C",
"H",
"O",
"Si"
] | [
0.2777777777777778,
0.5555555555555556,
0.1111111111111111,
0.05555555555555555
] | [
14,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"123509936"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8624/MD_1130586211394674752108624.json | null | {"nuclear-gradients": [[-0.0003373189733891104, -0.0002224170060202454, 0.00015046491766449374], [-0.0003562132805632757, 0.0002722424240801089, -0.00011254886913785697], [-6.12414574884136e-05, -0.00020599206330070414, 9.361756056452645e-05], [0.0006544499675924912, 6.239412242104528e-05, -0.0002766120778891405], [0.00011488765877671291, 7.109152028418988e-05, 0.00012908460578021973], [-2.262708958304967e-05, -0.00021468191692052937, 9.91307593387626e-05], [-0.00024243550211047832, 0.00010796102969239887, 0.00013554559075491273], [-0.00024197681988621459, -0.00017701181355122124, 0.0003534168230931875], [-4.7684748555796314e-05, 1.193496941265354e-05, -1.1200907923929928e-05], [-1.5045599960465835e-06, -2.3298553733683495e-05, -0.0001416422603182654], [2.7711226827739235e-05, 0.0001261626520380937, 1.8031451286622747e-05], [-1.7158927655415775e-05, 1.6710904958550148e-05, 3.9220674772788616e-05], [0.00016828863378072785, -0.00011860892806461494, 3.606864491007416e-06], [6.392052595020498e-05, 8.270663742459525e-05, 4.712194974931394e-05], [5.704071073776378e-05, 9.187841308726923e-05, -0.00023228682221360282], [8.986209953569166e-05, 0.00011851123675047601, -0.0001224194648236742], [0.0001260274143692132, 1.2967378315013634e-05, -4.6355317289815e-05], [2.5973121657256084e-05, -1.255100687339607e-05, -0.00012617547789955073]], "hash": "1130586211394674752108624188727414273776884878938506660878530109363825630733763075795361274588616951227427878588176475474114038846184377295671431358821463", "id": "MD_1130586211394674752108624"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000291655470842104506387 | 10002916554708421045063875670632516546039988056867173527230936396192012019548308779467201606454669162507721830380191932847775997474399361733174967742043022 | 2025-04-16T20:25:58 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -176.176427 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9002370978082236758501391 | 9002370978082236758501391904190838777610722355767932684671174693809002516866660814094614444625214491915819288258073965252945678069572000477215863573726591 | 888813474465432370484011981396625367376986851563836106567192090744223744165604254015387234891231464651283624179577396951353216697619756868000148016464074 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.326307706182553,
-0.8181280309968297,
0.06186283376693295
],
[
-1.0098113055939733,
0.028192041816432506,
-0.579409680115795
],
[
2.516708776094784,
-3.0289068532775842,
0.21261559116189957
],
[
0.9312767484572537,
1.4581306066029955,
-0.1603190531817... | [
false,
false,
false
] | C9H22O2Si | C9H22O2Si | A22B9C2D | [
"C",
"H",
"O",
"Si"
] | [
0.2647058823529412,
0.6470588235294118,
0.058823529411764705,
0.029411764705882353
] | [
14,
8,
8,
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
] | 34 | 4 | 0 | [
0,
0,
0
] | [
"123199222"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4681/MD_1272236203532312684544681.json | null | {"nuclear-gradients": [[-0.0003202799228487908, -0.0008368788757249211, 5.928962240035331e-05], [-0.00015377583088344032, 0.0002750499162220051, -0.0008053657439725551], [-0.0002391907742969309, -0.00018733167203915057, -0.000702015723141371], [0.00032591092788867253, 0.0003181709507306035, 0.00042993455230347496], [0.0004487557507165231, 0.0004575100108377962, 0.00064582078994726], [-0.00034572295314411146, -0.0005603907261494626, 9.868823790993351e-05], [-0.0002113072637357316, 0.00010757365163694557, -0.00029793558584274453], [0.0003472639775279938, -0.000281261615849774, 0.0002422383345164383], [-0.00025082154015377655, -0.0005446687276425778, 0.00011104101446333752], [0.00019504822410214485, 0.0003559082107060842, 0.0003474219689600614], [7.605224583600402e-06, 0.0002235286388545866, 0.000330854767023506], [-0.0005896605353551812, -0.00041937075751335734, 0.00023670085304320547], [-2.4654587166039177e-05, 1.911394358500465e-05, -6.910307511649739e-05], [8.052464048527969e-06, 0.000241151191205999, -0.0002910682713125723], [0.0002878081037869521, -0.0004326917141641963, -0.00011503147464805747], [1.2358982681876761e-05, 1.95240801749395e-05, -0.0001518586180877562], [4.761207871810949e-05, 0.0001364813801989019, 6.031480077926769e-06], [0.00015091479988807384, -0.00015189503446107663, -0.00012473040407226326], [-0.00024741642779030023, 9.743912594022525e-05, -9.285416487880136e-05], [-5.0720012898448764e-05, 7.815248024242874e-05, -9.245597383030613e-05], [-3.1061132338018534e-05, 2.324149608565916e-05, 0.00014905249154223576], [0.00011788804945642637, -1.5723945747851505e-05, 0.0001088562455634802], [-7.912680582650078e-06, 4.913480524300805e-05, -0.00013572132085997062], [0.000100525412392064, 5.709454126621015e-05, 0.00011370572842999889], [4.946609030184378e-05, -0.000203962482969811, 7.909428352355175e-05], [6.840956593197327e-05, 0.0004199129513127741, 7.774470236717818e-05], [-0.0003679359261299631, 0.00027831810564205186, 0.0001630091385847417], [-3.5715685084114695e-05, 0.00015251311261967637, 0.00010388439405619942], [8.092355488857992e-05, -0.00014626752415707267, -0.0003279120512346399], [3.63968476607614e-05, 8.338636410100117e-05, -1.7028552387061934e-05], [7.006584892416047e-05, 0.00033076516321915245, -7.642420056668206e-05], [0.00016886620144229933, 5.54584934536758e-05, -0.0001272949087462518], [0.00016175896956622778, 0.00016699237433157429, -1.4447523735086521e-05], [0.00019054419790068673, -0.00016597791119105174, 0.0001378789877197347]], "hash": "12722362035323126845446813489093353438320002155454019412898829683403773589814669267669235705284137019124282753736936384037676597944090689868544006591296733", "id": "MD_1272236203532312684544681"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000292708180649339201776 | 10002927081806493392017763694132339522953992331625084409172041868363890995028622689720379522275311703098044030623362322507782421022878771407040686618936022 | 2025-04-16T16:10:12 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -127.247044 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5811747269433093382255408 | 5811747269433093382255408549098830954757572361919567290841391778376346312654444328050472645441165770683079960895831957055045081907091898943078279203715892 | 11611644481480055262676420295731861953696007677117472190674676361962642546795739451302920966561331198641128512222994907537153305951998608480483656824298875 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.990679340762186,
0.9214919178811779,
-0.605067541809888
],
[
1.3150900530100935,
1.1438709318856055,
-0.6914211985706354
],
[
-1.1837647621157124,
-0.13977791497872644,
0.13940696532117433
],
[
-3.40157173464793,
0.3670525643024972,
-0.0927164214257111... | [
false,
false,
false
] | C6H14O3Si | C6H14O3Si | A14B6C3D | [
"C",
"H",
"O",
"Si"
] | [
0.25,
0.5833333333333334,
0.125,
0.041666666666666664
] | [
14,
8,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"152423420"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4969/MD_6630214046863410352844969.json | null | {"nuclear-gradients": [[-0.0004151615407174946, 0.0008878423820520823, -0.00034059528271842144], [0.00028696440584111415, -0.0005721565268347494, 0.00021009321968496736], [-0.0007257993644491688, 0.0002336031224343298, -0.0003852467404759315], [-0.0008297799695024155, 0.000812872843672305, 0.00027282590308400415], [0.0005484143559662963, -0.0006610476441874297, 0.0003512303100938247], [0.00011038187678989713, 0.0009827421828811557, -9.014433037760143e-06], [-0.00026124615430668497, 6.837983078315804e-05, 0.0014164480626686752], [0.00019656545850315474, 0.0006557860001019174, -0.00015541597107804605], [0.0013777602845890331, -0.0008640258846731891, -0.001429707777598925], [0.0006632344283105979, -0.00011311028753653284, 0.0008906474136319733], [-0.0001723013622315633, -2.4770961747811464e-05, -0.00014582597199831], [0.00028439589874262514, -0.00011164770270807162, 0.0003189255678287463], [-0.0004968747660961913, -5.897496736824735e-05, -0.00010172443312684464], [-0.0001487565264972216, 1.0636855632179139e-05, -0.0005117599407573674], [0.00024253618918119643, -0.0005057851458733672, 2.3084231590276603e-05], [-0.0002577867443475288, -0.00014328579354500073, -5.807260229634084e-05], [0.00023442710988382442, -0.00032007097120042595, -0.000448543890702677], [0.0001033324831495927, -0.00022632746385915605, -0.00019612159579955872], [0.0001238513491793457, -0.00025864902790617505, 2.3389169541127688e-05], [-0.0001349633482085494, -0.00012868914114549628, 0.0002986408515337639], [-7.404245029138173e-05, 9.829324484512676e-05, -7.243031453510815e-05], [-0.0003272182485415102, 0.00032026528896467974, 2.3063325631083783e-05], [-0.0003807703480527594, -3.719494841586727e-05, -0.00010427074321189643], [5.2836983105791836e-05, -4.468528436541349e-05, 0.00013038164204874425]], "hash": "6630214046863410352844969040497596736920762986095963177481015800929472174566532893251428579438892910402060442615853544411319683050563943986134220643672225", "id": "MD_6630214046863410352844969"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000207690806351374374316 | 100020769080635137437431657624585803592167034027292399043626423092557544580135528599264954954560066658659059786005289397329304527272324052318705335904465 | 2025-04-16T15:09:30 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -89.45287 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8481154167973285832829221 | 8481154167973285832829221848358674257832779476963192797773347172211252606683782837476631525100916573928158160100254254345354686208056300633254452752279012 | 7994581145093446046516317861837487733529183407734964051747234530728941707888774605661376757148286500551180707783848955300955079971060363216016127679149945 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0407254983806721,
0.5354050657656196,
0.06898478614929146
],
[
-0.9794828889319903,
-0.5938970560605592,
-0.7369859901479168
],
[
0.5374105699268107,
1.5946025053030968,
-1.0928183220153427
],
[
-1.08592567989322,
1.304930130771843,
1.1450992498364603... | [
false,
false,
false
] | C3H10O3Si | C3H10O3Si | A10B3C3D | [
"C",
"H",
"O",
"Si"
] | [
0.17647058823529413,
0.5882352941176471,
0.17647058823529413,
0.058823529411764705
] | [
14,
8,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 17 | 4 | 0 | [
0,
0,
0
] | [
"23077926"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2927/MD_5587683961082561152752927.json | null | {"nuclear-gradients": [[0.004837564545500974, 0.00017812096456121696, 0.004458736273756356], [-0.002647737102346575, -0.003646794515606812, 0.0011398839851971484], [-0.001034409917866089, -0.0018846420177659699, -0.00031428833318209706], [-0.001826153308495648, -0.0011422526082397108, -0.005071618037422447], [-0.003951933296619244, -0.0015108712311652785, -0.00048784167783980797], [-0.001083649953108573, 0.0014955126456931908, -0.0005326488344801663], [0.0020071832766185927, 0.00038315961441327036, -0.001730751131270848], [-0.0014651125418962616, 0.00039658049523379397, 0.0016809591499392451], [0.002306863273480931, 0.0011969149803807628, 8.45250475163264e-05], [-0.0001765791578292487, -0.0009423644286809507, -0.0009638197641770159], [0.00017540119008670706, -8.803202685577067e-05, -0.000913085335179169], [0.0017207547003238717, -0.0012810990778260195, 0.0005143011101803736], [-0.00031912713115819563, 0.0033651817406392575, -0.001234254032896248], [0.0015016193842389489, 0.0017205644445565885, 0.0036921322902563492], [-0.0001929351071373303, -0.00014082043433449664, -0.00011299363301243828], [-0.0013494998526828203, 0.002208523629027651, 0.0002023110043787589], [0.0014977509988899546, -0.0003076821740307224, -0.0004115480817643167]], "hash": "5587683961082561152752927140630521800635202055767140505858273068747388514148737327677689772627098585228691011389303781048357162182989521934313494037742900", "id": "MD_5587683961082561152752927"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000222284457385104692038 | 1000222284457385104692038313902010375188680198698497715706249682782345445100427267657456995222778735533617723207879067562207892419370419264355141821362801 | 2025-04-16T18:49:01 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -169.802995 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4953460419277945668703461 | 4953460419277945668703461000631523575176368829243204300978840204694241876310201212768033882305680418946505363727464214899891230377457045216802977149478554 | 4220911154967838869554557089488944302813539155149872811681686931406162556328905860036647797821051554365701269288084602894843965099625090602034912070698422 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.4149292020038,
0.03957524375611427,
0.3460687271658586
],
[
1.5910132855614947,
-1.4226126421931407,
-0.4551171632894598
],
[
2.1555583566038856,
1.1818016778035387,
-0.6524734760520756
],
[
-0.44254310600091923,
0.36332831484241834,
0.5172857386073758... | [
false,
false,
false
] | C10H18O2Si | C10H18O2Si | A18B10C2D | [
"C",
"H",
"O",
"Si"
] | [
0.3225806451612903,
0.5806451612903226,
0.06451612903225806,
0.03225806451612903
] | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 31 | 4 | 0 | [
0,
0,
0
] | [
"9837061"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3506/MD_4179213685558347310463506.json | null | {"nuclear-gradients": [[-0.00014527346452104686, -0.00018521678726699526, 0.00021732581109005966], [0.0002922012493523213, 0.0002622068143787829, -0.00040391175940893706], [0.0002846702396505594, 9.301278416656633e-05, 6.615306068925484e-05], [-0.00045054049791298534, 0.0003622634576071231, -0.0011401156164298322], [0.0008503433241364697, -3.214028278843234e-05, 0.00023399342736740277], [-3.8533428316127234e-05, -0.00042006184893691437, 0.00013745665550325917], [-0.0007576016125065347, -0.00046045240696067114, 0.00011808199610996382], [0.00043275888488419504, -0.0007969397209618799, -0.00038579312399248235], [-0.0006787475865142843, -0.0001332119633924327, 0.0005317979530218059], [0.00024154007239017021, 0.0008255122568119965, -6.839318243325143e-05], [0.00017918644938762172, -0.0002699478532308765, -0.0002011825912878435], [1.4608566940889e-05, -0.0003652015536243018, 3.597656178098285e-05], [2.542926855247124e-05, 0.00022880608837593764, -0.0003072243903433386], [1.7287391680440088e-05, 0.0003431402744544093, -2.9675506156213442e-05], [4.1043056945600795e-05, 4.885200722850717e-05, 5.671473183884384e-05], [3.743617455611999e-05, -1.5469115169213234e-05, 8.652328028878403e-05], [-2.958908712180976e-05, -9.00027303504044e-06, 8.140030146118293e-05], [0.00010037742615419133, -8.663786205661098e-05, 2.6698010085618973e-05], [3.645587392940966e-05, 0.0002545812707677886, 0.00019251787233059045], [-0.00011246801919719918, 0.00014703226005375973, 0.0001282032175515438], [3.7802367721460935e-05, 4.468083253148475e-05, -1.900941592408997e-05], [-4.111987174496217e-05, -4.2657553502118517e-05, 7.104402162834239e-05], [-3.6136585782423776e-05, 7.067367405751929e-05, -2.603267945393392e-05], [-4.253130990423029e-05, 8.999358540067585e-05, 0.00013286373593703673], [-2.7315122701643837e-05, 1.6892117860790846e-05, 0.00015449388422005678], [-6.642829527392393e-05, 0.00014633382552611986, 2.146333866545596e-05], [-0.00010581123976069649, 3.210948397075426e-05, 7.350321019847397e-05], [-1.1985148283318385e-05, 9.009204293316283e-05, 1.2200048926457002e-05], [1.7053632753224485e-05, -2.804532909845133e-05, 0.00011475943828784024], [-5.639556071475553e-05, -9.352556078908059e-05, 6.365025232770081e-05], [-7.717148779202761e-06, -0.00011767466531235954, 2.451745611926479e-05]], "hash": "4179213685558347310463506035035588639864499938215081573605284181487119045878761545462255265524937471043898595277577711701543433342586374412693720593816620", "id": "MD_4179213685558347310463506"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000260188307171841677415 | 10002601883071718416774153532735861034438620659251371328313340908135855175726816686169506932857615102488739784784981796260049885265096526423278978299546385 | 2025-04-16T16:23:19 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -153.892574 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2517019297905811120298771 | 2517019297905811120298771528256552353763536403594741178035977006665106009690565378986664001000274626887173175698773443958076815013418417818441516662928876 | 11646763323514517442831435690499252302201373750380011539405605623373408977111230065044843376067024249635301195922359911533398497558569043205030261268997403 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.9372102102633997,
0.3034015991089797,
0.07130037579588086
],
[
0.40250212142835967,
-1.4140074526700634,
-1.2717067026594906
],
[
0.4529023870680847,
-0.8553045079693814,
-0.18570097875589167
],
[
-0.5220027512685808,
-1.0466055162407981,
0.95320502396... | [
false,
false,
false
] | C9H18OSi | C9H18OSi | A18B9CD | [
"C",
"H",
"O",
"Si"
] | [
0.3103448275862069,
0.6206896551724138,
0.034482758620689655,
0.034482758620689655
] | [
14,
8,
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
] | 29 | 4 | 0 | [
0,
0,
0
] | [
"10797256"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4096/MD_2927794031253539460554096.json | null | {"nuclear-gradients": [[-0.01495479320023087, -0.011218667223728362, 0.0004573385647037932], [0.01456768677545884, 0.016043204875392722, 0.014389914276912441], [-0.01484121075208606, -0.010624883317773406, -0.010435372275135326], [0.015189849032894345, 0.0049568518075837256, 0.009785010110826145], [0.0017141492679862975, 0.002401955441358024, -0.0022449117084395787], [0.002284969459941828, 0.001993773382828695, -0.00028107735866222066], [0.0016165284188378204, -0.00020727248866414565, -0.0009263167278126473], [0.003962651612902503, 0.005651876884499731, -0.002783055740758576], [0.0006213197516369065, -0.0035419626138539404, -0.0019723671613361728], [-0.004663471824192969, -0.0019634232526657748, 0.009769320977144998], [0.004024076256515277, 0.0025473655289590847, -0.004872498841482339], [-0.002744915075980174, -0.004390163789994394, -0.0026027130271714135], [-0.004440411483589484, 0.003902680277600527, -0.0042298053804655095], [-0.004678290991748204, -0.0031426185461499796, -0.001171298823647005], [0.0014096029957548083, 0.0005528499429137125, -0.005606007867322815], [-0.0025402391605190977, 0.005004181971043228, -0.00010964438314549672], [-0.004226269259175187, -0.003533427967375794, -0.0010466676827411837], [-0.0015626513557145307, 0.004197238264755226, 0.002661973919796711], [0.001882624580785206, -0.0008005163257056577, 0.004797167451900317], [-0.004727557418372223, -0.0035918030494929624, -0.00107635455731456], [0.003123353451242322, -0.003001143373520787, 0.0027019869562230773], [0.0035394337527990625, -0.0020728625895506487, -0.0036936620749694962], [-0.0015222509707841292, 0.0030116666995405085, 0.0023006540130736473], [0.003178660020738382, 0.0009662407158032602, -0.00417521282864897], [0.005411414062537742, 0.003910182081776305, 0.0007513456541528062], [-0.002903898377461793, -0.0016665526609979855, 0.0025279485529396558], [0.0038651246288683066, 0.001070448739286125, -0.0065384745179572525], [-0.0001380401552499248, -0.005885819310497136, -0.0009597548972302651], [-0.0024474440437950093, -0.000569400103369899, 0.00458253537656723]], "hash": "2927794031253539460554096556212300529707554779114332973528923416572378227049762458337231508435650761028471783747237125315754196780637990729432182615334055", "id": "MD_2927794031253539460554096"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000182271767444807480010 | 10001822717674448074800106015505844710253640578826024395751536333005497965793884135040445744296131401430867653448787650650716493695633097662666738337426712 | 2025-04-16T17:26:48 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -150.831794 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1190848533399110287015062 | 11908485333991102870150622556927509789300080578111141488197613455325837866650142758491576876251096087752397990783776076524603227220701537883645485993191948 | 7095838581115179109193590666735328746867567262407789051483275813939510286791781129354448870684459044197542857123225038422111680750151584441340573263851524 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.127673428019407,
-0.08236002352709794,
-0.6338022976880031
],
[
-1.1343940526358713,
-0.9189293458443303,
0.08213166037532035
],
[
1.4556603001124262,
-0.5888790382849539,
0.2498135406451775
],
[
-0.15884605691336143,
2.5055831287313945,
-1.55651908012... | [
false,
false,
false
] | C9H14O3Si | C9H14O3Si | A14B9C3D | [
"C",
"H",
"O",
"Si"
] | [
0.3333333333333333,
0.5185185185185185,
0.1111111111111111,
0.037037037037037035
] | [
14,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"123838140"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7502/MD_2370965374777665704777502.json | null | {"nuclear-gradients": [[6.354676059744263e-05, -0.0006003149810156487, 1.8090040488007617e-06], [0.0010755560705019247, -0.0007949201088850904, 0.001080589332458144], [-0.0007800399324254812, -0.001519788587436732, 0.0005958751059102768], [-0.00012925741387694592, -0.0007390134052513563, 0.0009237787121444963], [7.431927714980446e-06, 0.0024960857315849826, -0.0022260689974420767], [-0.0015330793094602735, 0.0002533236696272552, -0.0009769137786801308], [0.001429843230797451, 0.0011029542962603823, -0.000480726947513629], [-0.0002491568222722777, 0.00044918820207033594, 0.0005773271308910125], [-0.0002313456658341373, -0.000342381580674491, 0.000534616627355309], [0.0002388140049921788, -0.0004068589220568728, 0.0004369692925857551], [0.0002365693556808425, -7.692950447919897e-05, 0.0005782841277908314], [0.000495612920785175, 0.00010531065974038437, -0.00018830765866503134], [-0.00020897622500512097, 0.00030680125035391104, 0.00023761757430398493], [8.219697863444546e-06, 0.0005906449293235381, -0.00030150079012652027], [0.00016039337430032166, 0.0001522572150073449, 2.9495522658492787e-05], [0.00017598422632313993, -6.340048856646182e-05, 1.6860013105645605e-05], [-0.00010435593764399314, -0.00021170296765099067, -3.79417505112961e-06], [-0.00029921947229111625, -1.3791584335711251e-05, -0.00010307389961370462], [-6.757612597175182e-05, -0.00042135040390147024, 0.00012131758796051577], [0.00027618958449954667, 0.00010710690338633629, -1.2475019028285571e-05], [-0.00032840231498494795, 6.461880476878405e-05, -5.184703963943451e-05], [2.761451176283841e-05, -0.00017775809673860018, -0.0002479667645281057], [-8.823701366887388e-05, -0.0001694794054526765, -0.0004258542832154032], [-0.0002758877594340857, 7.054399242277973e-05, -0.00016242099002826302], [5.592850632239624e-06, 4.212435004057015e-05, 0.00026691265293462874], [0.000207187274233134, 7.540269243295603e-05, -0.0002615989100641895], [-0.00011302179781565447, -0.00027867266057425913, 4.1096569448010245e-05]], "hash": "2370965374777665704777502184547990628497586953420776110997235605430116831726196270318405772086650614740906776544270943853032990550305038695455625411163129", "id": "MD_2370965374777665704777502"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000190634223091374269761 | 10001906342230913742697614285067006283466359839505953038096001635336244176827959587590860788029376244718508878054184378688993585596217111878028559302353123 | 2025-04-16T21:38:17 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -136.851024 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2757165518135650677752412 | 2757165518135650677752412592544430248370973933908914066069156048975507727888061237006684710792031202669082995868847962783519898774993516293945680488897308 | 8676224074768730377583145925189790281534445135632548963602722487436443679874958928033014631167057054681400871809990192360564150249405908369260308446231528 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.958521749609615,
-1.7112237300661886,
-1.3302097525926986
],
[
1.735981160729442,
-0.07807909595779543,
-0.2619233497272371
],
[
-1.8320827258419201,
0.29226987949379074,
-0.365776847681884
],
[
-1.0163269295584687,
0.36030300703776963,
1.7708216559674... | [
false,
false,
false
] | C7H15ClO2Si | C7ClH15O2Si | A15B7C2DE | [
"C",
"Cl",
"H",
"O",
"Si"
] | [
0.2692307692307692,
0.038461538461538464,
0.5769230769230769,
0.07692307692307693,
0.038461538461538464
] | [
17,
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 5 | 0 | [
0,
0,
0
] | [
"71442999"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7830/MD_1227409158271180919907830.json | null | {"nuclear-gradients": [[7.964269813705956e-05, 0.00023755528355193537, 0.00016565891750592102], [2.7751492811761413e-05, -0.000378283689953571, -0.00024771610433076444], [-0.00022436798916544563, -8.927065268538219e-05, -0.00015751072824597473], [-1.5054845261169746e-05, 2.8058184653010352e-05, -0.00023891695039694025], [0.00014032553209604443, 0.0001928280297377202, -5.08574445338151e-05], [-0.00022448527405201366, -2.7428012569935824e-05, 8.99382894701266e-05], [6.650461891654716e-05, -2.701998026337645e-05, -2.1572722359145637e-05], [-0.00010326187987151548, -6.820181349527926e-05, -2.803073935409243e-05], [5.48708139283133e-05, 4.391980196567328e-05, 0.0003839671310445959], [0.00010424040594377324, 7.07756735076757e-05, 1.185150071686383e-06], [-5.698695784116404e-05, 6.246887524188644e-06, -0.00010933875706775248], [-5.574570250183492e-05, 2.7549464102418138e-05, 5.78599865770611e-05], [6.575734706300214e-05, 3.800157436754964e-05, -3.767599747842455e-05], [7.644055777790876e-05, 3.734992466522373e-05, -2.3307571981202432e-05], [4.794447631897769e-05, -2.631984320345191e-05, -2.504906133265562e-05], [-1.609742667387356e-05, -1.9517926576090465e-05, 3.623214795432641e-05], [2.24316596575245e-05, 1.740951610250774e-05, 2.495455446630409e-05], [-2.2865524084835278e-05, 1.698962859685278e-05, 3.905701415026888e-05], [6.266292544864131e-06, -2.406135720559486e-06, 3.6882701056464524e-06], [1.1819191982820671e-05, 1.8407600570484474e-06, -1.3180728114226342e-05], [2.2284164776006857e-05, -1.20873284206691e-06, 2.023054204046352e-05], [-6.427558756126965e-06, -4.025339640918719e-06, 6.1240586798554915e-06], [-1.29667376565142e-05, -5.649005692785697e-05, 2.804616860781957e-05], [8.36930186729147e-06, -1.8041242981728297e-05, 3.911258525882357e-05], [5.520558170148823e-06, 3.4760062960947434e-06, 5.406531303087664e-05], [-1.9092161275505875e-06, -3.787308267681455e-06, 3.036676231218598e-06]], "hash": "12274091582711809199078305392540870040767493014369701287151862068985813822857868077849461449180923088945228078977441281632742582743387387962774526398784411", "id": "MD_1227409158271180919907830"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000147567068741068226857 | 10001475670687410682268574403237841592948662912308133556444532650175361993094185569051072848764158936260927941128352596953262507471777657965039700536527191 | 2025-04-16T18:56:50 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -148.098791 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1007399172300332089892297 | 10073991723003320898922974099742713125550560930098463990234118756457040024979761517070268903302732789653067719111728471484536537223874461595818700217472667 | 12704846557840269972082715992575115313853386053892441702771029352998327571091524666553328303045795330751661974914644557402719947516746888359833642008621407 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.8421052908252102,
-1.9395508508321517,
0.9083351207277263
],
[
0.6381229354693875,
-0.8292385726378019,
0.30078012150965494
],
[
2.520767939781629,
-1.8146064193903149,
-0.5563001302905681
],
[
1.084179566702469,
2.5519581226801,
0.739610249281161
]... | [
false,
false,
false
] | C9H13NO2Si | C9H13NO2Si | A13B9C2DE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.34615384615384615,
0.5,
0.038461538461538464,
0.07692307692307693,
0.038461538461538464
] | [
14,
8,
8,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 5 | 0 | [
0,
0,
0
] | [
"154206689"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0797/MD_1395124428910391331190797.json | null | {"nuclear-gradients": [[0.00024367980411421606, 6.978883292374623e-05, 3.932651477106401e-06], [0.00010897133900453824, -0.00022286350231016198, 0.00019421645583142294], [-0.00023889568784321138, 0.00014844147561942963, 0.000312880364729758], [-9.912296740992173e-05, 3.7169859659858425e-05, 0.0001177000938217322], [-0.0001301766040218064, 0.00030953571540673347, -0.0001208468773757484], [-0.0001335696564631026, -2.4187524418296976e-05, -9.695857322705662e-05], [1.3171201205619465e-05, 2.1670141558162295e-05, -9.583462042580203e-05], [0.00011352942708964057, -0.0001309083987827796, -6.022943180530563e-05], [7.937724628388533e-05, -0.000132388420958929, 5.4310870251619357e-05], [-3.07323561529491e-05, -0.00013931856859236615, -0.000377648246243744], [0.00030700646886097047, -8.791763496235795e-05, 0.00015163694361177953], [2.031023958949298e-05, 4.903981178127407e-05, 0.0001134093302745741], [-5.0567729032521315e-05, 8.558799838062403e-05, -0.00017829315953763857], [5.290693081228482e-06, -7.439252336209202e-05, -3.352302474735633e-05], [-3.9060845187126255e-05, -2.0966871906422544e-06, 6.855203976356003e-05], [5.065136887528856e-06, -0.00011985944110463549, -2.1799042009996175e-05], [9.524916005276926e-05, -8.727618804492273e-06, 2.149928150227034e-05], [-0.0001266756401880029, 1.2187137573137483e-05, 2.1114889826419675e-05], [3.129449176528194e-05, 4.873222149309067e-05, 2.007776294958808e-05], [1.364341374416373e-05, 2.7411415493829018e-05, -2.3097448848121694e-05], [1.0174732080662126e-05, 2.480244514547565e-06, 2.9755986667227117e-05], [-9.829264598542275e-05, 0.00010139286407327504, 4.805279802983996e-05], [7.704613924357103e-05, 7.897457452649544e-05, -7.161582413016054e-05], [-5.4631351142728676e-05, -2.0215602636630114e-06, 8.057819111015339e-05], [-7.682262666144771e-05, -5.0933295979197364e-05, -0.0001380071852964096], [-4.526138291532783e-05, 3.2028837254108402e-06, -1.9864226199711514e-05]], "hash": "1395124428910391331190797113823650977073057957493790886544828324942589182703599683890747505653095767708948410561134853296499188415391616006217741446461222", "id": "MD_1395124428910391331190797"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000108781001053991294853 | 10001087810010539912948530048912055596079397379947944474410795966323726770327687334784378026008990921082050578357298900163416682259628933592032479043844637 | 2025-04-16T17:57:27 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -109.610903 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1269553015556655089843456 | 12695530155566550898434563240051618459023441859356982252724074170466800541001798561842608268939882802400645052868260700814043520972947897115889235129622349 | 13353939256504366400346709647323590443113842540594582186372804517937945039355798362857322016966797094428929157800613550064909132946040962238247496618240173 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2011623812188938,
1.132341893856233,
-0.7956318088078617
],
[
2.530523893811051,
-0.21445182646789396,
1.2550040167737264
],
[
2.36288043205039,
-1.4969181650883476,
-0.6281625914180458
],
[
-1.4560816964916747,
0.07372414793476241,
-0.2417206972150778... | [
false,
false,
false
] | C5H13NOSi | C5H13NOSi | A13B5CDE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.23809523809523808,
0.6190476190476191,
0.047619047619047616,
0.047619047619047616,
0.047619047619047616
] | [
14,
8,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 5 | 0 | [
0,
0,
0
] | [
"151928640"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0073/MD_1013173189880415471410073.json | null | {"nuclear-gradients": [[0.0010182325283833254, 0.0029723584780938896, -0.0023398401140127378], [0.0019124288925021927, 0.0006081903364920171, -0.0006195149333180845], [0.00025863227275702927, -0.0006878641587003363, -0.002430489020277373], [-0.0002324045821458745, -5.84595449693707e-05, 9.958896604571338e-06], [-0.0015542429348206974, -0.001774750094957546, 0.0009819411387475907], [3.8043646147762386e-05, -0.0002593984300820033, -0.00019881233415149053], [-0.0002244599102049774, 3.142253846022334e-05, 7.98099475391239e-05], [-0.000855804505028333, -0.0028250477293223536, 0.003917995095611795], [0.00048323177039651084, -0.0007131269367725434, 0.00029090023925898987], [2.3029342291950066e-05, -0.00020629797378025994, -0.0009470193357418991], [-0.00011804980339885084, 0.0005700314738187873, 0.001036810775173623], [-9.999165408791268e-06, 0.0013260511520689793, -0.0005796667617119971], [6.090231005612012e-05, 0.0004372493080961248, 0.0009579992255714807], [-0.0003409145369691388, 0.0009899225992063556, -0.00022279029027921478], [-0.00025273780523528584, -0.0006731263361590671, -0.001619117878799371], [0.0004908749191108127, 6.0344957221579734e-05, 0.0009802106260024996], [-8.164366757719906e-05, -0.00022023327729902705, -0.0007992256900238089], [0.0003200271774951944, -0.0007312059786295805, 0.0002979504947315976], [-0.000652142258427737, 4.256883287158447e-05, 0.00027079046931646007], [-0.0004463437138541894, 0.0008685126999898886, 0.0012314420029979768], [0.00016334002393017698, 0.00024285808435265733, -0.00029933255323973205]], "hash": "10131731898804154714100732401912489842427212784201979621722746324018559404950105235925054838083858593798171460453686327727448674463830834091670887979664802", "id": "MD_1013173189880415471410073"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000185223854399461271676 | 10001852238543994612716765670159850853918056371262163824515877873952091331906899720485916507881671912919664140231986623550488232646888583838403024935869527 | 2025-04-16T18:26:36 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -142.735918 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1151921414134379486928420 | 11519214141343794869284202931975701121164506420391224117151053243625345274311634365583173706240343255767876832473139543508424783664441136232296948524717095 | 3452827491721938799867293506009608094420831508870751203463175374198415864647507333912476141483915105389331578984011040528062743830831800406518071174476976 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.098526570183222,
-1.16982589044273,
-1.28716141402009
],
[
2.306550821526346,
0.03189006734427623,
0.12625613503417182
],
[
0.8416847896858993,
0.5226796146444611,
-0.6050229159617156
],
[
-0.417465763872085,
0.11719028675623296,
-0.10350476287611884
... | [
false,
false,
false
] | C8H16OSSi | C8H16OSSi | A16B8CDE | [
"C",
"H",
"O",
"S",
"Si"
] | [
0.2962962962962963,
0.5925925925925926,
0.037037037037037035,
0.037037037037037035,
0.037037037037037035
] | [
16,
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 5 | 0 | [
0,
0,
0
] | [
"21662094"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3360/MD_8005486249514101818283360.json | null | {"nuclear-gradients": [[-9.068273255618753e-05, -0.00017703265877538362, -7.076272098298142e-05], [0.0001590566942101232, 4.032472755771644e-05, -1.434398698522177e-05], [-0.00015215553885728693, 1.1035897683413547e-05, -8.321728381780059e-05], [0.000188775125909715, 0.0003355870692715295, 0.00010839916217218645], [-3.953302813988208e-05, 7.151112435487034e-05, -0.00013937248580020732], [0.00011588068015343801, -0.00018168216742913342, 3.850671481412016e-05], [-2.073792173963712e-05, 1.3883653761093402e-05, 4.591938423469317e-05], [-0.00019117519785149154, 3.602583545314661e-05, 4.247387491763604e-05], [-0.00013191028952578378, -5.0753608407929106e-05, -4.400722607133386e-05], [3.636759864840245e-05, 1.6379066671255366e-05, -3.656076797858543e-05], [-2.486491517877678e-06, 9.907085485607686e-06, 5.426913401947618e-05], [-2.9197223336906482e-05, -0.0001405377904428893, 1.1448582916477194e-05], [-1.1738759376256541e-05, -2.695474615622003e-05, 9.681210938557626e-05], [1.1477093282815614e-05, -7.232635684618885e-05, 2.6802562816923983e-06], [-5.324408073624165e-05, 8.821633520718888e-05, -9.245831865638604e-06], [6.786728612572952e-07, 2.9055480187623407e-05, -5.873578960060068e-05], [2.7678994143550117e-05, -1.0695429513967082e-05, -2.1518652868480916e-05], [1.667198200593654e-05, 2.9441747490069758e-05, 4.262204060861934e-05], [1.4549307386902918e-05, 2.6143688215069565e-05, 8.01958973166616e-06], [6.549819053773675e-05, -2.656958775204275e-05, 1.3007981283830843e-05], [6.70940387664871e-05, -1.8621489858554175e-05, -1.570486060242213e-05], [-2.1369471464435144e-06, -1.2056619800944322e-05, 2.322042311542989e-05], [1.4863606713773337e-05, -2.1826579656622005e-05, 2.7529356431964696e-05], [1.3782568452290237e-05, 5.586496894684925e-05, 3.397289157343072e-05], [1.0937523768247446e-05, -2.600820951117177e-05, -4.257029207905639e-05], [3.25412955990124e-05, -3.4942480375286612e-06, 2.7559385391508767e-05], [-5.085516165569345e-05, 5.182811903141373e-06, -4.040098822597923e-05]], "hash": "8005486249514101818283360519896366010932171415520857138979128000135199764928914088511870694240700125454712961909342727588047318008066518243154819746102711", "id": "MD_8005486249514101818283360"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000181457381096586874235 | 10001814573810965868742352768088946228137082626502934026331887061361079037679043795760364079313033129591669988640446064026961020499941952584869260968246114 | 2025-04-16T21:28:46 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -141.07991 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2959231780068685817612374 | 295923178006868581761237401410607451192448143997534539858263693534398452910243166612698838458219830095731127838566069034192022133192751106309429750988282 | 479687564435091662319552756498592454884313476393113531507634052930433237829920052816375953568885999394263109701459723392748834826047007171703329348355771 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.234442974293496,
2.4734242616395696,
-0.7331412195160156
],
[
-0.7248147163781192,
-2.5392885629604005,
-0.032826479447569466
],
[
0.714620251472454,
-1.8323622231347252,
-0.5565181981200359
],
[
-1.9212706568102018,
-1.2442277468770622,
0.68929512404... | [
false,
false,
false
] | C7H18OSSi | C7H18OSSi | A18B7CDE | [
"C",
"H",
"O",
"S",
"Si"
] | [
0.25,
0.6428571428571429,
0.03571428571428571,
0.03571428571428571,
0.03571428571428571
] | [
16,
14,
8,
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
] | 28 | 5 | 0 | [
0,
0,
0
] | [
"152414419"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1506/MD_1266443711144424756651506.json | null | {"nuclear-gradients": [[4.116284610593769e-05, 1.1656151515180896e-05, 2.4854813812943242e-05], [3.2061418610574854e-06, 2.4045743572788124e-05, 5.842496934528753e-05], [-4.57728775743846e-06, 4.487863866024817e-05, 4.625176741466355e-06], [-8.222036700961559e-05, -0.0001083983032071952, -7.821265583245414e-06], [3.648483949469932e-05, 1.368506442483995e-05, -1.4537780563778178e-05], [7.184530626284227e-06, 8.45924115116588e-05, -1.5172815861919537e-05], [2.1681791740532027e-05, 7.930137710857707e-06, 1.8736466034465418e-05], [-2.4188768567614624e-05, 7.160738220922396e-06, -2.3335983284410748e-05], [3.721026512358119e-05, -3.947521012883505e-06, 2.56036336305897e-05], [-1.995145147733131e-05, -3.4673571595607195e-05, 3.141967230119912e-05], [3.446724699092168e-05, -1.695496617852442e-05, 6.284822701159069e-06], [-8.333645847007181e-06, 5.897701085211459e-05, -1.5884285686371023e-05], [3.451453983396649e-05, 6.1057222594435575e-06, 8.218139383012132e-07], [9.860501113186703e-06, -1.9895399901973588e-05, 8.88063535848829e-06], [4.0169091547606775e-06, -1.1630578915933887e-05, 1.7263149740424704e-06], [2.7540138267017448e-05, -1.990654371381524e-05, -3.426629176064069e-05], [-3.3579416791439095e-05, 2.684762775565992e-06, -3.3449857480190115e-05], [-1.2964194238509528e-06, -2.2625695277421544e-05, 2.268635728606572e-05], [-1.29554076849273e-05, 1.4160016536777907e-06, -1.4363334793089488e-05], [5.543392757155446e-06, 4.5844412734566464e-05, -2.34140088646531e-05], [-6.428970396576378e-06, 8.074893554875316e-06, -1.871178373991912e-05], [9.763496786205803e-06, -1.6902484299810906e-05, -1.6469374087724723e-05], [-2.792164398163635e-05, 1.6740211200637066e-05, -2.6626078944264668e-05], [-1.3094253998261131e-05, -3.3740786541613855e-05, 2.6318215920580433e-06], [-1.5912308226331664e-05, -1.715267811889057e-05, 2.7122898671696367e-05], [-1.8695742710759738e-05, 4.242494194823157e-06, 2.018607846029578e-05], [-9.825304048939434e-07, -7.15577893277273e-06, -2.6880903791899625e-06], [-2.4984255776224985e-06, -2.505008714575729e-05, -7.264523818661545e-06]], "hash": "12664437111444247566515065333092182436560609001037191243217460962500613376038478895278962873838628049929484678741457832267581154227271542528270468673384159", "id": "MD_1266443711144424756651506"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000171919613062775446798 | 10001719196130627754467980715392503709779279945741066751726206653068705846818328382575982233924174047587043093864857174077368269398103384216575550037130570 | 2025-04-16T21:51:46 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -137.053898 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7714685092180432844825709 | 7714685092180432844825709305943434500775106651814371923696805764410518112833872431516310944673388543415422054729296834978238821952222412419170665887874359 | 2868572207822241742974393505461374942773378213056310882398819821245668663580888382694819263333786428204853491468497646807335095774423948045337682247658021 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.8541056600264547,
0.048101247031660486,
-0.04799573780833606
],
[
-0.23286190173003204,
-0.3229181381418671,
-0.3651682424281081
],
[
2.6131242972100712,
0.915667020912448,
-0.3814897707961082
],
[
0.7993926802703374,
-0.28383238330131405,
0.640164220... | [
false,
false,
false
] | C7H16O2Si | C7H16O2Si | A16B7C2D | [
"C",
"H",
"O",
"Si"
] | [
0.2692307692307692,
0.6153846153846154,
0.07692307692307693,
0.038461538461538464
] | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 4 | 0 | [
0,
0,
0
] | [
"88983172"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3977/MD_4647622446814727572393977.json | null | {"nuclear-gradients": [[0.0005711770842276512, 0.0005827018307111232, 0.000454818656047809], [-0.001769964663181199, -0.0010156051690783318, 0.00010115944377251232], [0.00029439791802137117, -0.00015675779518690934, -0.0015935318051565844], [0.0027464845309733603, 0.0002983022542561204, 0.00022452470022802398], [-0.001085012200333792, 0.00033374213854828715, 5.222390329038343e-05], [-0.0012588858951753275, -0.0001366141272075127, 0.0006086756229189283], [-0.0003252005861645748, 0.001397288589354386, 0.0006411704080185411], [8.625179364271575e-06, 0.00043846132576822426, -0.0004303324753409721], [0.0002164982046642398, -8.957381781247456e-05, -0.00044701130558665996], [0.0001442247743174733, -0.0002926753561478448, -0.00010950958990476166], [-0.0004203525486128761, -0.00029693617946945083, -4.628809615926421e-06], [-1.5587474450918398e-05, -0.000283396557646629, 6.430217938978266e-05], [3.9295002443649526e-05, -0.00022953592725909953, 0.00019596003154271707], [0.0003463190298549555, 0.00020937133192982816, 5.228885126802264e-05], [-3.70462321905946e-05, -0.00016456529458227435, 0.00043751602990149246], [0.0003707691365013239, -0.0003708944351074781, 4.662849672834821e-05], [0.0001475017759863459, -9.368663304018705e-05, -0.0004633094367520005], [8.323276133261564e-05, -0.0002685629077122952, 8.082520502144741e-05], [-2.722020701271606e-06, 5.338772446775732e-05, -0.00011219926387469171], [0.00010361347307643248, -6.851498415055856e-05, 0.00017553783218921803], [-7.348662637101069e-05, -0.00016295149267459602, -0.0003183021901698888], [-6.475995481119671e-05, -2.3258149029847985e-06, -0.0002852987929333088], [8.705043286473353e-05, 8.117252799227768e-05, 0.000598314326126774], [-0.00014749165090069313, -0.0001307282115137959, -0.00011988901520562164], [8.058114597136429e-05, 0.00020909416912929529, -8.533181669560566e-06], [-3.926059670633514e-05, 0.00015980281133512347, 0.00015860017976597617]], "hash": "4647622446814727572393977870758698166244529975692617033096206404924333307584482452473252183038930985166882563581515642366201117346233423231341060914108602", "id": "MD_4647622446814727572393977"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000112197205013727048585 | 10001121972050137270485854309533913866606180267296173662884037756900104338633209709883853212928971381473986993260220733881152193971642148794748060244628303 | 2025-04-16T16:07:38 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -150.578431 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5591539327915635515167776 | 5591539327915635515167776494776631476849357626463948441122046801166351080949836160696263060676273844581153226759800528196487611161466653215056253416122075 | 8445144709934423892177247537330391458442146175840795704871622569560862658510814457895452491480811021767587608107109292756967791972873680120214104925903426 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.229817155039533,
-0.26232316269161865,
0.030483318785818427
],
[
2.7488820563646015,
0.18406089316502522,
-1.3459672631670332
],
[
-0.5356431442511919,
-0.09813172945616178,
0.5404264542648002
],
[
-2.8784073515296638,
-1.7876763678849534,
0.941483045... | [
false,
false,
false
] | C8H17NOSi | C8H17NOSi | A17B8CDE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.2857142857142857,
0.6071428571428571,
0.03571428571428571,
0.03571428571428571,
0.03571428571428571
] | [
14,
8,
7,
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
] | 28 | 5 | 0 | [
0,
0,
0
] | [
"140637981",
"123957677"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1912/MD_8929074824410068574821912.json | null | {"nuclear-gradients": [[-0.00017685856994350334, 8.149676171589299e-05, -5.4456417884912426e-05], [1.3106292829591758e-05, -8.503745779180137e-05, -0.00017533060194154033], [0.00031361089815734323, -0.00026626385483405183, 0.00030570915474943314], [-0.00014937029782764272, -0.00017325954821311988, 0.00011152741099571242], [0.00012449400058265998, 0.00030264054063334345, -0.00011610182642948605], [0.00025422089441988266, -4.3921648034110845e-05, -0.00021731124642610593], [-0.00015327455341798476, 0.0002911701897589493, 5.242023982837154e-05], [-5.9726448083029696e-05, -0.00011142940543245185, -0.0007422779664808839], [0.0001274835500470978, -0.00033973528243750033, -0.0001415778720579709], [-0.00023115274152914357, 1.4671708603836182e-05, 0.0005035995731340687], [-0.0002523060189140652, 0.00022074620481012507, 3.506298891473361e-06], [4.1523102572238804e-05, -2.176753556520454e-05, -1.669710784910363e-05], [5.0215497154838205e-05, 3.4639121673772625e-05, -2.1317602133701633e-05], [-1.705922382454322e-05, 7.137364596721507e-05, -1.0705343656426937e-05], [-0.00018449735284600178, -4.0718316105822404e-05, 9.844699992845339e-05], [-1.8966669873870286e-05, -5.110688062997079e-05, 2.1348580404868057e-05], [-4.379644383822484e-05, -0.0001774468684295904, 3.997101345598253e-05], [-4.636019109109059e-05, -6.869687177188849e-05, -4.503640548990463e-05], [-9.646963575363271e-05, -3.8570436879201555e-05, 3.461451049466127e-05], [-6.949227520319354e-05, 6.97048703670291e-05, -3.2223623795978353e-07], [0.00016689201979439448, 3.625507822326919e-05, 0.00023937417845569175], [6.46696039488714e-05, -2.0894822537682073e-05, 0.000124686296769292], [5.8510932797011454e-05, -6.608174245802237e-05, -0.00013630977705656906], [7.205801173527994e-05, 0.0002338159269505379, 0.0002122862510734044], [2.9721857442067586e-05, 0.00016064699991599993, 2.25371866994286e-05], [1.432008518990553e-05, 2.3897378382174614e-05, -9.971386701480557e-05], [3.2442359199410354e-05, -2.427255482658398e-05, 2.2005855262131675e-05], [0.0001360613162753331, -1.18552010551427e-05, -1.4875279483602178e-05]], "hash": "8929074824410068574821912451815363317380117026134981753243406064162149566187007983795597470968514198145598974861085460475465316293072809931645637723000052", "id": "MD_8929074824410068574821912"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000133876888060955304317 | 10001338768880609553043176782588189408618370714831436108276336921078186489132277738526224191435978454319580797484553067581183069924092027989344375673709420 | 2025-04-16T15:09:27 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -152.637476 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8987408096207474870600611 | 8987408096207474870600611087876420698570601316716898197887334395988407301397941114250213179891342933875813311754068138622996190948304741134143082252497094 | 354035596510968352435303694192107946037578951110286885154310303301616500764396041174565425440927583409033528406900355139303809327211121568364040723214706 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.6346553608990755,
-0.05274350747088378,
-0.1210404923027905
],
[
-2.5670595047077103,
-1.6846052178883157,
-0.5948850351763117
],
[
4.064999722833801,
-0.04998468224361621,
-0.8749624705039829
],
[
-1.3049735263283728,
0.13880150221150805,
1.234905638... | [
false,
false,
false
] | C9H15NOSi | C9H15NOSi | A15B9CDE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.3333333333333333,
0.5555555555555556,
0.037037037037037035,
0.037037037037037035,
0.037037037037037035
] | [
14,
8,
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
] | 27 | 5 | 0 | [
0,
0,
0
] | [
"90364929"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6194/MD_1603889892728536513906194.json | null | {"nuclear-gradients": [[0.00021168101849030366, 0.0001709029637110053, 0.0001620396105810492], [0.00019627683700403973, 7.404110701154304e-05, -0.00028701774593694793], [-0.000407535315787233, 7.446713932801499e-06, -0.00018279964527909072], [-0.00021163226269076742, -0.0001650162209062771, 0.00014450784918214728], [-9.253583463782223e-05, -1.5828460785018307e-05, -0.0001477967095276755], [-9.8660636694939e-05, -5.692637915856074e-05, -6.940539456635259e-05], [5.500266361226837e-05, -0.00011755185160310676, -8.558865727690648e-05], [-0.00013904879482385467, -0.00011332075995865158, -0.00012419609634646897], [-9.724856489638686e-05, 2.0513949511936963e-05, 6.396469363228883e-05], [0.0001268777743607581, 6.125158202432675e-05, -1.3922285880421466e-05], [0.0002005255480679459, -1.342404233415305e-05, -7.49242125397768e-05], [-8.047958176780431e-05, 3.794234728382819e-05, 4.293502998013648e-05], [1.439361093270947e-05, 0.00018766402497526094, 1.530612158095287e-05], [9.598216960705337e-05, -8.04373019195812e-05, -0.0001200421306734111], [-4.2385194008389284e-05, 8.33827209555594e-05, 3.867655929244517e-06], [3.030967892861085e-06, 1.585073364747163e-05, -2.8438354470055462e-05], [1.3358059021943313e-05, 2.2470305990120618e-05, 8.073043147171583e-05], [-9.254663787906378e-05, 3.3037712952139555e-05, 7.334647782247656e-05], [5.493505638229117e-05, 6.058580901851975e-05, 7.670274346297113e-05], [-5.971594908763294e-05, -7.772499171922046e-05, 8.573700180040326e-05], [6.726272318275444e-05, 9.766438439552388e-05, 3.626543189668835e-05], [2.3898955991430255e-05, -4.831182549622677e-05, 6.259307099769316e-06], [-6.955046107098121e-05, -0.00014516344785027658, 9.811955955038124e-05], [2.512948489625921e-05, 3.373439570333732e-05, 3.450197304115183e-05], [1.057322887772243e-05, -5.1736407757259754e-05, -1.9817185627548997e-06], [0.00015418763712087913, 5.7385570555778384e-05, 0.00012142493368295335], [0.00013822349790365522, -7.843263218082082e-05, 9.04041303455317e-05]], "hash": "1603889892728536513906194175905211745543100574826498937574122563516423408966313899737626710090489624499007162597747699606258092449397417139131843083537141", "id": "MD_1603889892728536513906194"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000153054456121055528790 | 10001530544561210555287909979398693065195112644112503143598456469056697761633953793115429990039285360603247701666373607230957036613591568938080682428752452 | 2025-04-16T18:56:42 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -130.725051 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1304420798260262837912062 | 13044207982602628379120625028578400690179333429372399585915524417464446842429979178863457895669438900626840634057694345161741184246323188503063995887215037 | 9196794412741927351071686389837613659088691028167443567501620912311464201042463781816343628543729715785948194372699365002665896625791177030207028089941498 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.4425318604077746,
0.992690128669763,
1.1721907553959676
],
[
0.7385430841954578,
-0.1446744119626906,
-0.14602706678875682
],
[
-0.7522313756208037,
-0.648525931943297,
0.4064044149459579
],
[
1.49322572493124,
0.21673095987469804,
1.2939499616204322
... | [
false,
false,
false
] | C5H14O4SSi | C5H14O4SSi | A14B5C4DE | [
"C",
"H",
"O",
"S",
"Si"
] | [
0.2,
0.56,
0.16,
0.04,
0.04
] | [
16,
14,
8,
8,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 5 | 0 | [
0,
0,
0
] | [
"153327969"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9369/MD_8568188641550773574519369.json | null | {"nuclear-gradients": [[-0.000343692752391834, 6.892644968229089e-05, -0.00038698259083500084], [-3.753579843743422e-05, 0.0004503405429186807, 6.354237089379352e-05], [-5.5724656805206215e-05, -0.00014198759866862205, -0.00031587012444472546], [0.0002225336719983819, 2.9393747751485745e-05, 0.00018607399538729394], [-0.00020186253922902065, -0.0002768909094540361, 1.9560960113419197e-05], [1.788961921344479e-05, -0.00015119901152055721, -0.0001583773284882579], [-3.0328452718258543e-05, 0.00020080213257479243, 0.00012180488693250555], [0.00021811853065192605, 0.00019688327349626054, -0.00018125402301265124], [-0.000383049972150863, -6.168965732388336e-05, -0.00016246703613282128], [-1.826994140237856e-05, 0.0002213638227044262, -1.505000630392912e-05], [5.892408217351841e-06, 0.00015741945579460375, 0.00015160741321413741], [2.6638983633936958e-05, -0.00014519883781109364, 4.435544180752659e-05], [9.730752012650333e-05, -1.9971078476539536e-06, 5.3404864967758055e-05], [3.687176085719134e-05, 3.298586849234531e-05, 0.00023466657778768049], [5.593827477580402e-06, -0.0001803662769171613, -1.5196179321827395e-05], [8.243993351693721e-05, -6.355180268266571e-06, 0.00010197685153545367], [4.142940382685966e-05, -4.05270272211862e-06, 7.687406768264914e-06], [5.445461288669144e-05, -2.8633186889502035e-06, 3.338901975800219e-05], [9.61050381591413e-05, -4.89039901944254e-05, 4.8351621976000466e-05], [2.4163162513116983e-05, -8.721897235183584e-05, -4.942506002229194e-05], [-2.1385201854935445e-05, 5.067137185196641e-06, -1.0346493436648677e-05], [5.2741024721113125e-05, -9.841741556930277e-05, -5.722229034451485e-05], [5.734156896627783e-06, -5.511913611040857e-05, -3.5870949195281294e-05], [-2.1075750441649767e-05, -5.128374976473329e-05, -1.0787584986084401e-05], [0.00012501141073477623, -4.9638565387033545e-05, 0.0003324282553821984]], "hash": "8568188641550773574519369561179026405801181992314614964558988854538161772660278196667674710637550068995917377702485693616599834211392003860819046713385742", "id": "MD_8568188641550773574519369"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000342989145796212510970 | 10003429891457962125109707159640572434515072330614444528035616573750257443078670178042001111167364836592638439402904716060657239318125681309011667861758756 | 2025-04-16T22:03:29 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -122.134851 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9196962177676340072371300 | 9196962177676340072371300963266577334538677308611301532221764893453938152832879191354112469662958725276874708533203608359497558634892479700264382848157949 | 11564947791960927816533819002404145672997133647945777697674873538143907170704575079748253485268110516317070269938039862389736389023166708069165907351973408 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.439114539380164,
0.8446107024794676,
0.6201017119510898
],
[
3.102078220631114,
1.0712891974487153,
-0.9274402981963699
],
[
0.0747749956071185,
-0.7689176749035417,
-0.15998179608795504
],
[
-1.0276614311046584,
0.1553048209226735,
0.40775427946737597... | [
false,
false,
false
] | C6H16OSi | C6H16OSi | A16B6CD | [
"C",
"H",
"O",
"Si"
] | [
0.25,
0.6666666666666666,
0.041666666666666664,
0.041666666666666664
] | [
14,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"123150153"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4788/MD_1108595075033269148164788.json | null | {"nuclear-gradients": [[-0.00029146172914930275, -0.0002765811906221394, 0.0006516185156098011], [3.0032826860406763e-05, 0.0002551880488326326, -0.0005124735846891024], [-0.0003154200997209979, -0.0001862612539186156, 6.153778997595999e-05], [-1.0256960990902e-05, -6.888535415262894e-05, -0.00015723919997845517], [-5.517629119500791e-05, 0.00017780389298314354, -0.0002940945572253192], [0.00013237925626552327, -5.6736907744249966e-05, 0.0002572822502308545], [7.227655421525607e-05, 9.712359545987502e-05, -0.0002000480548687312], [-8.221894184023545e-05, 1.8256874188601098e-05, -9.391004681915602e-05], [8.337855861514656e-05, 0.00021171358443189368, -0.0003608205560233195], [-8.892595770031053e-05, -5.4451338310963314e-05, 0.00029264082129571746], [0.00010439780202783832, 0.0001886615112210307, 6.581225393599697e-05], [-9.761208333458649e-05, -8.494546185381823e-05, 0.0003101206989048173], [0.00017084354292707128, -0.00014916984765820157, 3.764903529098542e-05], [-8.914325498973892e-05, -0.00013973314929361633, -4.1225322606805886e-05], [5.494494046848469e-05, 6.548689946988753e-05, -0.0003022909558746788], [-0.0001343440712082157, -9.541099165821564e-05, 0.0002114289495191699], [0.00013996574413716246, -4.299454681498812e-05, 7.905171060183113e-05], [-6.548109715308028e-05, 4.5318677639501345e-05, -4.355879249254185e-05], [-0.00021118696077483613, 0.00022357748557652268, 0.00010646857824156394], [0.00040835857283758514, 3.685430261142891e-06, -6.280618315149634e-05], [0.00013703646392897243, 0.00010017908783945689, 2.852059165187907e-05], [-4.363969655592368e-05, -7.695062763091778e-05, 0.00018712544437709763], [-0.00012025698784255539, 1.3306104572113395e-05, -8.588687604603184e-05], [0.000271509870172246, -0.0001681805228174466, -0.00013490250986003625]], "hash": "11085950750332691481647881733070852627706725560535028400179492127213091985654432261145013453089363852090269808498653397809849378068602014616285427703303793", "id": "MD_1108595075033269148164788"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000341787386313679099766 | 10003417873863136790997662915239537893850354173285403398165475147533019563037518719111224034169534479178244314735778752550913082538819038756699027842504694 | 2025-04-16T18:57:59 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -116.313487 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4461438487396408030507739 | 4461438487396408030507739679405294313263095690301621808887739197586708428104195254701477717649102310116162777038401577781695988953170974520131372173815736 | 13285729226872945453956215717617818632958805985244886396943006475632877838715793353863304031951689726689038776946396364465276357663319771919576707647573623 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.41229186044803373,
0.13903663176718553,
-0.5038287792787934
],
[
-0.9666265437478105,
0.6308819666832634,
0.27356600527410957
],
[
0.413985093269503,
-1.468355599279716,
-0.9413187408040115
],
[
1.6179842158157671,
0.5004634217926345,
0.734093028493438... | [
false,
false,
false
] | C4H11N3O2Si | C4H11N3O2Si | A11B4C3D2E | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.19047619047619047,
0.5238095238095238,
0.14285714285714285,
0.09523809523809523,
0.047619047619047616
] | [
14,
8,
8,
7,
7,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 5 | 0 | [
0,
0,
0
] | [
"151356119"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7713/MD_1027070024923000949867713.json | null | {"nuclear-gradients": [[-0.00033956568869949636, 0.00041696949865693204, 0.00024561859679558004], [0.00020627326258050176, -0.0002579026587826278, -0.0006736713883840921], [9.2765261177807e-06, 1.7514976749345612e-05, 8.932666491705848e-05], [-6.030035948353292e-05, -0.0006277928714124944, -0.00044648557438344894], [0.0002401694553533539, 0.00012619566013106364, 0.00014364557243863214], [-0.00015538741056181907, 0.00018068563385181124, 4.163026778328897e-05], [4.487465993004883e-05, 0.00012985968969312002, 0.0004016264819695554], [3.071640672042205e-05, 0.00032693384096799013, -0.00028247896368745965], [-0.00018465142224896133, -3.171473975983784e-05, 0.0004946205270955555], [1.6661106485274302e-06, -2.733406347396587e-05, -0.00028056768188071266], [0.00024365144191137414, -0.0001874641637304607, -0.00018659446636268748], [-3.611395566912061e-05, 0.00014515607699243572, 0.00022257844341899184], [-0.00023488999115781756, -0.0001253082702757773, 2.4888342292880837e-05], [9.656803847933329e-05, -3.0426998854000355e-05, -0.00021585967477838935], [4.6102686357403346e-05, 0.0002131610716154014, -1.548764030764194e-05], [0.00011852280415708925, -0.00021904609847311562, 1.1340257251914096e-06], [-0.00017579660412953035, -1.965876319589383e-05, -0.00013074691305062631], [0.00015519881010965763, -6.377211547721403e-05, 0.00021646719010248264], [-2.6497116329255623e-06, -0.00010654701150493094, -0.00015586929739353552], [0.0001733292787685343, 7.35644740383947e-05, 0.0002572910882077108], [-0.00017699433755082294, 6.692683224382388e-05, 0.00024893439948166566]], "hash": "10270700249230009498677134873569480947103304109230356286388731925561589937320615922830419255563137452459484561235373765315516386959922658602198957461052327", "id": "MD_1027070024923000949867713"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000383558084387979381424 | 10003835580843879793814248421639532545845768545843394656203737017051582552928865992477491330936185570890902635234871899309545241688607924051876066592125166 | 2025-04-16T16:29:45 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -96.247584 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8934199394492239560667328 | 8934199394492239560667328712684355890205962283094802877934503640183704477740988901683346859386777628460082443066186643568166632204094087972213396364042279 | 12054338995307262646337628574108508198855076967092042726173866798320160698243439386621403877189565462299674731150920260473623543419762870282355742397366604 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.193255223174455,
-1.6171185022308958,
0.91761256451367
],
[
1.3236333235097442,
-0.03147345995929322,
-0.11811033759951024
],
[
-0.31814827072041496,
-0.18425710333568376,
0.20995724330834994
],
[
-2.5472856485671747,
0.4895728633468037,
0.330975072161... | [
false,
false,
false
] | C4H11ClO2Si | C4ClH11O2Si | A11B4C2DE | [
"C",
"Cl",
"H",
"O",
"Si"
] | [
0.21052631578947367,
0.05263157894736842,
0.5789473684210527,
0.10526315789473684,
0.05263157894736842
] | [
17,
14,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 5 | 0 | [
0,
0,
0
] | [
"151673816"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1616/MD_2641928088013630606941616.json | null | {"nuclear-gradients": [[-8.125127915360663e-05, 0.00013113786974157518, -5.609387464722786e-05], [0.0006079737078551513, -0.0002073881381490875, -0.0005459885182386351], [-0.0003999175078630101, 0.00035177728106900564, 0.00030265478032788013], [-0.0001091401218182709, -0.0002390307876118968, -0.0001880565301457826], [-0.0004260756068342947, -0.0003500744888331443, -0.00019650818887977217], [-0.0002529539520202058, 7.219364960370495e-05, 0.0006863417577795405], [3.553344563887995e-05, -9.055775736827832e-05, -8.965096488583034e-05], [0.00013479450145165931, 0.0003003717516698544, 0.00023289183897761757], [5.326067705258387e-05, 6.435364588423168e-05, 0.00016784533555926686], [3.462641095269328e-05, 0.00019023264226980497, -2.4858322561385993e-06], [0.0002435396821367067, 3.259758802332224e-06, -4.533726467410798e-05], [-1.7052350835474383e-05, -0.00013079396907852032, -0.0001229603272315338], [0.00021694457419476717, -1.8911791002968423e-05, -5.291620444976889e-05], [-1.3265055421060837e-05, 0.00010484257260128049, -0.00014263865916444132], [0.0001257218889512507, -4.178571331443236e-05, -9.247562091756897e-05], [-7.284138687373768e-05, 1.2974180271763054e-05, 0.0002766379788699949], [-0.0001811724384159691, -1.7126155016999405e-05, 0.00011558719178444479], [1.2198108406430631e-05, -3.1672125960779524e-05, -0.00025404214932908404], [8.907670259550716e-05, -0.00010380242557744575, 7.195251521147068e-06]], "hash": "264192808801363060694161669143180578607643972838368171020094617689035050403384974726777024249031390158290815088721211116032263492627139680771372928263590", "id": "MD_2641928088013630606941616"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000323427465018668375709 | 10003234274650186683757093646144893711073988979837547659480098437864985196966763004412315619622189689215630596623016435374872876567490814518535035779420168 | 2025-04-16T17:52:43 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -140.227476 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5132697051267164087298717 | 5132697051267164087298717314350311951478591031441866107940250750600721239902379490091412887865143199357756571083859918456704502217161905653749705770185656 | 1531132703381409342492982964873816564320778573574230561204760257379277668244964537194414236398061689012667243932871491474599066604440090907282268576503214 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.7119651848888375,
-0.06793082032310152,
0.4086797265186109
],
[
-2.249089127084059,
1.304551771648442,
-0.37595228117958096
],
[
-1.988317579394089,
-1.3462958391156388,
-0.6284512120511582
],
[
2.9721684221770297,
-0.9400628023823807,
0.8164884788686... | [
false,
false,
false
] | C6H17NO2Si | C6H17NO2Si | A17B6C2DE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.2222222222222222,
0.6296296296296297,
0.037037037037037035,
0.07407407407407407,
0.037037037037037035
] | [
14,
8,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 5 | 0 | [
0,
0,
0
] | [
"123176352"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4932/MD_1213641333409786297764932.json | null | {"nuclear-gradients": [[2.3496457722153162e-05, 0.0005603308447108968, -0.005765015568446999], [0.0010650207284942765, 0.0019875846395887064, 0.007282056907357447], [0.0009752939798692672, -0.0038876125314760753, 0.005399655935715902], [0.0005194498595975308, 0.005501313451871657, 0.0022777971849234405], [0.0007612621798464265, -0.0001851741457084267, 0.0008783528416107878], [-0.0038406586187750944, -0.0013412293937371436, 0.002979053030786191], [-0.0005846980318404919, 0.0005859474479592148, -6.381548327680526e-05], [0.00043677307274859626, -0.0009112590191021608, 0.0008808119125806163], [0.0007041232907637927, -0.0015700265324928805, 0.0005521970583976215], [0.0005513956343699402, 0.002422526818485434, 0.0010299278181733385], [-0.0006402706831266175, 0.0015866923186464627, 0.00023358423510880418], [0.00037581771692794255, -0.0012876752510063232, 0.0007139319874466085], [-3.714677451408328e-05, -0.0015258294500644983, -0.0028460343652759474], [-1.7960761843360096e-05, 0.0023784224087384396, -0.0019450829784857177], [0.0008788587984613827, -0.004675912894343818, -0.0012207599273504227], [0.0019511211224899918, 0.0008766673910925314, -0.004004217321709532], [0.00030189244683759996, 0.0017620782616843615, 0.00020502789135491933], [0.0004278534634957911, -0.0011051791097676513, 0.0003145782451392658], [-0.0013650024972510677, -3.025565035825274e-05, -0.0007088142031832095], [0.0003764075045270598, -0.0005550903192027559, -0.0014439890647116528], [-0.001702204846671488, -0.000378487736315009, -0.0006521565332340328], [0.0006728170203522876, -0.00036583452305430684, 0.001026586311197212], [-0.001602243743925703, -0.00047162536320660795, -0.0011884917417467238], [0.00015722348115643475, -0.0001555636724265174, -0.002103276012548127], [0.00017655166350252652, 0.00019628301298465017, 0.0013539322969208338], [0.0006321103389979811, 1.8177111865603544e-05, -0.001867155538934556], [-0.001197282802213075, 0.0005707318846344681, -0.0013186849178092636]], "hash": "12136413334097862977649321779836516608117210032747700817246397342746993577466287544203762954794261114763313741013546580271822973212755309634227599833283772", "id": "MD_1213641333409786297764932"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000367382487442348587416 | 10003673824874423485874165854339182166364676088303662452062122482747777404916613058299424811159242050302768128746179049572076148269293405794183847358448325 | 2025-04-16T16:21:06 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -178.627777 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7684585224195638992120050 | 7684585224195638992120050825569466450333272946702373035771070911949258761728303775105081934367060414762524912476427213300537405328010451367822970064516862 | 6585409979592636219810180143726187367141879252167404070949933246708295700414406431664851306024547423384114666100613992461089604289722427303852587652486508 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.514213251416601,
-0.037400197121541995,
0.007300038475595095
],
[
-1.0875057318095431,
0.22680119537876267,
-0.7960041954210543
],
[
1.0910057502567463,
0.6137032345853027,
0.05880030991301254
],
[
0.09710051177812105,
-0.2458012955207225,
-0.25200132... | [
false,
false,
false
] | C10H22OSi | C10H22OSi | A22B10CD | [
"C",
"H",
"O",
"Si"
] | [
0.29411764705882354,
0.6470588235294118,
0.029411764705882353,
0.029411764705882353
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 34 | 4 | 0 | [
0,
0,
0
] | [
"139759058"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1117/MD_1305221124585456629721117.json | null | {"nuclear-gradients": [[0.030473396080309703, 0.001760218468108558, -0.012849074785739604], [-0.008960012909810484, -0.007392853380715036, 0.011831561073241115], [0.003366861100868404, -0.006030211452661456, -0.0001349226195190951], [-0.00989030215546754, 0.00018686950338351032, -0.005200085473021813], [0.010822515804928951, 0.005754903722339586, 0.004773073338740172], [-0.008981506129373177, 0.001983035621419539, 0.0025556000309159676], [-0.002137861935004578, -0.001236330012954023, 2.2797472768384545e-05], [-0.0036423163958885438, -0.00040856988377497276, 0.003289602117702355], [-0.005477063591435764, -0.00010611516771950979, -0.004604095043584293], [0.005556485838409467, 0.003634494412577398, 0.0025087201332960087], [-0.012114177076088199, 0.0020192066721700834, 0.00442422039394265], [-0.003436500347395807, 0.000712619013893591, 0.0030608122406178594], [-0.001753735817079806, -0.004584950635282545, -0.0007256971762014588], [-0.0009716434374698031, 0.004971197484090824, -0.0022818263419539077], [0.0021956551465809144, -0.0011367540352735747, 0.005574299206752605], [0.004115925910141251, 0.0012568728606239799, -0.002516420454257742], [-0.00031209858944588524, -0.005716634642371387, -0.00014068010708569818], [0.00554586981910515, 0.00018791328740244608, -0.0014218737367489315], [0.0007750813505750441, 0.0025126607427320286, 0.005517547662406045], [-0.0017114947713934017, 0.00456188323577312, -0.0013263449486156144], [-0.0033256802202179304, 0.0026291605026134983, -0.0039230947916655285], [0.00494880244709686, 0.0005671763484183507, -0.0020472163896616104], [-0.0022708339243530523, -0.004298281504807213, -0.0026276307521677636], [0.004146377138454242, 0.002314905763666744, 0.0026166133951884404], [0.0015150722010729995, -0.004063663013861049, 0.003490751085875547], [-0.002612621953221945, -0.0036098317701197496, -0.004605782034418619], [-0.005321734038360982, -0.0031521130068316895, 0.0014430160253420257], [0.002744466137741191, 0.001784486378648173, 0.001765734818432967], [0.004376253958347963, 0.0024209872624943334, -0.003713479751827842], [-0.004128750597936949, -0.00019966776793641994, -0.002034732697348711], [0.004260542909925548, 0.0002026691386152188, 0.0015944415108241812], [-0.002555096594906464, -0.0029670041632671464, -0.003115018397315255], [-0.00041021509267699977, 0.0038734398725910986, -0.0034987570731071023], [-0.004829660266030387, 0.0015682801460136981, 0.00229794206819427]], "hash": "13052211245854566297211176983251750964880529169868881461274414432405005699297142175517669205808622641004090517436268757617910042053343749163181525449650634", "id": "MD_1305221124585456629721117"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000373151710270372457965 | 10003731517102703724579654771900626552870656177259819305238782482237352130106627932246040595600197846710219923888160078708703274166672735446632127681458242 | 2025-04-16T18:03:02 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -96.542963 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2907369981271299349069341 | 29073699812712993490693417734702563654880079434691209692508557814982041159218964300623819865781794929255522678325170054633427338562313369496809257750829 | 9675436088319679365253592761626370250263115369150121675858757336785793477123876319555416808941083139101878520161872762669618996181332112169102804985138685 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.037143388721924644,
-0.8684919350889896,
-0.40498647399292914
],
[
0.8560140592069971,
0.5261669253085536,
-0.36710033651522445
],
[
-1.5804246853082113,
-0.4877470252264968,
0.023752200046113746
],
[
0.46594090095628937,
-2.2806750689487805,
-0.76469... | [
false,
false,
false
] | C4H10O3Si | C4H10O3Si | A10B4C3D | [
"C",
"H",
"O",
"Si"
] | [
0.2222222222222222,
0.5555555555555556,
0.16666666666666666,
0.05555555555555555
] | [
14,
8,
8,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"13652125"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6404/MD_7126100375119615883846404.json | null | {"nuclear-gradients": [[0.00028010561632075176, -3.728460940337265e-05, -0.00024660451956308845], [5.0881548476425725e-05, -0.0001219610764383329, -2.1900375275759622e-05], [-4.3640735555339486e-05, 1.639725813187451e-05, 0.0002995304189451299], [-5.0677890291074616e-05, 0.0001092122740639985, -3.2438758023868e-05], [-0.00020787175563695827, -8.163746994876666e-05, 0.00011779659171790385], [3.258207824137334e-05, -0.00010739703352849277, -0.00011909117793888235], [8.079806484728364e-05, 3.598845391550574e-05, -7.806050504297404e-05], [-7.283572465951156e-05, 0.00011413732992794772, 4.709987960410866e-05], [4.352602996473788e-05, 1.3402769692902744e-05, 1.4627015346936298e-05], [2.1185787403779502e-05, -1.5878591722035417e-05, -6.696984495199253e-05], [-4.6675176023009715e-05, 3.549496199426287e-05, 6.53185294998131e-05], [5.6661702416947407e-05, 2.681635706158082e-05, 2.4172054333718258e-05], [-9.561672930722856e-06, -6.008343962422903e-06, -1.4782428792047798e-05], [-6.360464610524608e-05, 1.4471582746923348e-05, 1.5628933194036755e-05], [-2.8222962313976086e-05, 2.0038104231719034e-05, 8.059143833765427e-05], [-1.689253235707042e-05, 5.187087871549781e-05, -4.969903831963445e-06], [7.210005952382095e-06, -2.546590266788548e-05, -5.350106778948545e-05], [-3.296773775077231e-05, -4.2196942810904265e-05, -2.644627976923949e-05]], "hash": "7126100375119615883846404963038093859187170980018137959925433949556151774580959192907444263117293407659995458751258234191774713348054196059177711550002749", "id": "MD_7126100375119615883846404"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000314490052683191005561 | 10003144900526831910055613918753082415635234678273826961855396985591430673646185936584942262964186297741826226167585404596413229228766347565873681083733516 | 2025-04-16T16:31:33 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -112.905932 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1258245223132816508596852 | 12582452231328165085968521116284736873077025285308690340382983331534461817106088967862928427787641776244686530043126432257307903293921167206504845850456568 | 5018514316917433297287957344043416333655938666043894523620468766969625950641045933558285212310261111993953381190848241792999558121130276684959778673710079 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.8335219249053007,
0.03274163148093543,
0.005049109497821015
],
[
0.21378629702164773,
-0.41515833675264546,
-0.05039457769860694
],
[
2.117831483608595,
0.7788054582995269,
1.499677073601601
],
[
-2.319831074552465,
-1.32394597840703,
-0.40537178086537... | [
false,
false,
false
] | C5H12O3Si | C5H12O3Si | A12B5C3D | [
"C",
"H",
"O",
"Si"
] | [
0.23809523809523808,
0.5714285714285714,
0.14285714285714285,
0.047619047619047616
] | [
14,
8,
8,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 4 | 0 | [
0,
0,
0
] | [
"90213521"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8174/MD_1085232377882710921178174.json | null | {"nuclear-gradients": [[-0.00029325861422984094, 0.000951908400726562, -0.00092401992626469], [0.001733153818582716, -0.001268919037750573, 0.0010205531866734562], [-0.0009743763931682722, -0.0006630186366919207, 0.00020210485425124994], [-2.7903062854000278e-05, -0.00040034431602576525, 2.183037626160484e-05], [0.000817465323335813, 0.0002435804102680682, 1.4278140248821198e-05], [0.001044456435863652, -0.0002471219971676157, 0.00011931664102250242], [-0.0020358295128820696, 0.0011107416450772312, 0.00042361996563344606], [0.0001117071289284714, 0.00116479468387225, -0.0007012578277591542], [0.00108631729429668, 0.00031228696162589556, 0.000560130884388079], [-1.618958321403375e-05, -0.0003471957407541333, -2.451926057961132e-05], [-0.0003760185389836703, -6.887513629117911e-05, -0.0001081302811446693], [-0.0005038402796607662, -1.5187324815250467e-05, 0.00012221228120682284], [-0.00023504406073169816, 4.691106912543149e-06, 0.00016090893344476514], [-0.00033441994179379776, 0.00013396192760784512, -0.00017863741580136474], [-0.00012917998790315524, -4.11557778815121e-05, 0.00027167444247595254], [0.0002523749140931032, -0.00011236283958808142, -0.0003505393168320192], [-4.0756756633514687e-05, -0.0003026583042665854, 5.8678830664078533e-05], [0.0002567670178931184, 0.00020817042595428804, -0.0004382504258122294], [-0.00011623222132269947, -0.0004127877346360636, -3.132290062874958e-05], [-6.547385467355652e-05, -4.799085513762658e-05, -3.8047374617704184e-05], [-0.00015371912494247875, -0.00020251786103837784, -0.00018058380683058683]], "hash": "10852323778827109211781744342594500307195706753777503184998449787690339637538290686597942646704261394904937604621659806347141656635108450046957859711545583", "id": "MD_1085232377882710921178174"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000312206532811782575500 | 10003122065328117825755007319041791408870804593322393185301595834166526480134492321140921556259182551075034566395149440547546756193423501842266863873670413 | 2025-04-16T16:41:55 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -170.427941 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9255943462677892628030764 | 9255943462677892628030764831838221514165637018734565041211814499303964874342555584990590681283561184601146536175822493950714304420264806542338275668007872 | 4527195082605619612608219853504211554873119572106693465301312884493697642352766194778196815488836222963677629278697674859544902893481560004719589374840715 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.6394326075427194,
0.04264424444701967,
-0.13291353561146196
],
[
-0.8834659796873153,
-0.1316269497717147,
0.5824169259423397
],
[
1.766615816218049,
0.33863507889403033,
1.368505307294584
],
[
0.6530159794198708,
1.5454500627721885,
-1.310760776816811... | [
false,
false,
false
] | C9H22OSi | C9H22OSi | A22B9CD | [
"C",
"H",
"O",
"Si"
] | [
0.2727272727272727,
0.6666666666666666,
0.030303030303030304,
0.030303030303030304
] | [
14,
8,
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
] | 33 | 4 | 0 | [
0,
0,
0
] | [
"262867"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4149/MD_1085892252135700236334149.json | null | {"nuclear-gradients": [[-0.0007766152789856698, -0.0013547258042829193, -0.001063425404096808], [0.000764461970591315, 0.0024411088249609017, 0.00038630000386631006], [-0.002248315722912912, 0.00013028436405908934, 0.0012798567838421407], [-3.6912846152733277e-06, 0.00012282313572816226, 0.00020240629340725837], [0.00031890662724874165, -9.290380609067148e-05, -0.0007685761411471865], [0.0002930340645216613, -0.0005555190114096778, 0.0018673251270404179], [0.0004011950683838202, -0.0004960290251387727, 0.00044246815678889296], [-0.00029605437133070427, 0.0008173783999964586, 0.00013333518989563063], [0.0016864958312844155, 0.00021734964377988556, 0.0002543633785992081], [-0.002576166574106136, -0.0003369167296988602, -0.002950717771461122], [-0.00013727816457786616, 0.0005241380801072878, 0.0008402486117121864], [0.00031824996331778567, 0.0003087468246344673, -0.00047421269215895657], [0.0004772988874004998, 0.0003699478498579852, -4.7941935929341116e-05], [0.00013315348829759269, -4.756735076426021e-05, -0.0005066338490015679], [-7.63248544040007e-05, -0.0001721470677841436, -0.00045755465741268906], [-0.00010761058167627665, -0.00038093827771789365, -0.00011296584003667711], [-0.0014721581406175958, -0.0005259281353026939, 0.0003538070267379579], [0.0012508216248818971, 0.0007177565872019927, -9.616100241702573e-05], [0.00021075923221621664, -1.1976364141709682e-05, 0.0001781928461769955], [-0.00024213795592707647, 1.4068026834439572e-05, -0.00011026853699434033], [1.0979495079296899e-05, -0.0001362138141217411, -6.885981356161555e-05], [9.766082653101115e-05, 0.00021762827586941128, -0.00014849701207464465], [-0.00012289062413449646, -0.0001292655028840472, 0.0002407060280977774], [7.323412534436599e-05, -2.4292921447299895e-05, 0.00020289489200435798], [5.18056650175741e-07, -0.00027704622952840093, -9.978082438437803e-05], [-4.54764985702916e-05, 2.5870381104486898e-05, -4.46840429078386e-05], [-0.00019258927782665554, 3.609030632419766e-05, 0.00015111837151247784], [-0.00014347065459193245, -6.031501362002864e-05, 0.0010675273809807658], [0.0007221782376792452, -0.0005402673367066609, 9.554305928663176e-05], [0.0015537205554751138, -0.0002566578307703835, 8.44291950564206e-05], [-0.00010924826091891703, -7.907146996432909e-05, -0.00028555646527109684], [0.00031430171562327614, 0.000114040614447804, -0.00036375536643372077], [-7.694152533062784e-05, -0.000579449623532076, -0.00018093098971642117]], "hash": "10858922521357002363341496757517685407759826060489711831217575470938420577643044185200512219523616039001111493566043965634457041257807830415099316938928203", "id": "MD_1085892252135700236334149"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000326056211060055383704 | 1000326056211060055383704244984099749870987614869945932668687922880750531064753092291051907640356479831843977503279761054543733240833511615336464284061054 | 2025-04-16T17:50:49 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -129.633479 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1495695190943338304767990 | 1495695190943338304767990556792860034136259864219006197068234475775357669969161881506232954471133292829427971589053636155007963146320690278191470415179435 | 11763745670237747923573465879351950066480895747232154723837099739407599774952535276055420434449113312376494654903453229195772533874159336117565810430938712 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0182194872053976,
-0.8714685927321115,
-0.8044382220741447
],
[
-2.515635046221263,
1.445829083393493,
-0.22026391269720713
],
[
-2.8923714929107374,
-0.21803133879230566,
1.1869569439102319
],
[
-3.7213826255905023,
-0.29192669233281654,
-0.864248213... | [
false,
false,
false
] | C7H13F3OSi | C7F3H13OSi | A13B7C3DE | [
"C",
"F",
"H",
"O",
"Si"
] | [
0.28,
0.12,
0.52,
0.04,
0.04
] | [
14,
9,
9,
9,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 5 | 0 | [
0,
0,
0
] | [
"123762205"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1381/MD_5240359730089332506541381.json | null | {"nuclear-gradients": [[-4.7172919563162177e-05, -9.34110495956421e-05, -5.258888513256404e-05], [-2.0362362624935822e-05, -0.00017426021755417796, 1.134946160798195e-05], [9.682409258623509e-05, 3.1533232507634535e-05, -0.00011905096984824724], [0.0002610944906622831, -1.0974025744598856e-06, 9.978432814096573e-05], [7.250110949032606e-05, -2.1699118414034197e-05, 5.252978812898614e-05], [-5.8378755810214195e-05, 2.325283830712354e-05, -8.940517834450613e-05], [8.078754562180514e-05, 1.7232566995943517e-05, 1.6258254710172756e-05], [-1.3053184214969278e-05, 3.098980404378063e-05, -1.4345710894918758e-05], [-4.0821212872733784e-05, -1.133193716777353e-05, 2.5624191994936863e-05], [2.3813794326770216e-05, -1.1790642011079611e-05, 4.792520609336311e-05], [-1.626697980924794e-05, -5.1966028649701064e-05, -6.006420585634448e-05], [-0.00034404250352074774, 0.0002548228298954967, 0.00011008816411178511], [6.756245428862148e-07, -5.028133406192697e-06, 4.221750941698823e-05], [1.9881913802710514e-05, 3.096231883329157e-05, -3.3480772970637365e-05], [-4.128040145135133e-05, 2.66834224538962e-05, 2.635974723902295e-05], [-4.2057019038230094e-06, 1.4727938047776865e-05, -4.791514588665788e-05], [-8.77108219679035e-06, 1.1225333411323134e-05, -2.769089761092174e-05], [8.408634717297165e-05, -3.523169988350857e-05, 1.2734281923748148e-05], [-4.0740642418017796e-05, -2.583911833090106e-05, -2.552395475252091e-05], [-2.763739645892523e-06, -1.216683275983601e-05, 5.9320215093616706e-05], [-2.891345641570874e-05, 1.702623455452608e-05, -0.00010319769286483043], [2.598390728613738e-05, -4.613479985526162e-05, 3.829729110756524e-06], [3.0463136704746254e-05, -1.816704876356132e-05, 1.868672407911625e-05], [-4.652147778016327e-05, 2.7885493104004157e-05, 1.9677287549905146e-05], [1.7182458030886306e-05, 2.1782016811332785e-05, 2.687852496080344e-05]], "hash": "5240359730089332506541381273842346022455935339164019955046539775732985148272685745028039791059707952865157466001396390904691814824362059221604270728559555", "id": "MD_5240359730089332506541381"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000410275512184803903628 | 10004102755121848039036281457590907244439325933749418598386505798210471709462330749931925747292410114194031255063665000299146405203623816254854729849029505 | 2025-04-17T17:56:16 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -151.47653 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7458851511774629637075666 | 7458851511774629637075666746209118745137500307884497678619579336461610973048267709480818414919316186953758025011812344231191746463013504360224194263997877 | 12195193104109197870641961867302399732483702869664325710569433911616755461226562017984553712696668013472527117596503751996222576799561990587908978839804495 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.5148360879171023,
-0.24763683430980538,
-0.12356863300896763
],
[
-0.7716318224495247,
-0.44987246502102074,
1.5419693916928865
],
[
-0.11771347633167736,
2.4282044039979898,
0.18432536231274965
],
[
-0.3783241292922277,
0.044674790173658,
0.1957953367... | [
false,
false,
false
] | C8H18O2Si | C8H18O2Si | A18B8C2D | [
"C",
"H",
"O",
"Si"
] | [
0.27586206896551724,
0.6206896551724138,
0.06896551724137931,
0.034482758620689655
] | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29 | 4 | 0 | [
0,
0,
0
] | [
"130857855"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3178/MD_1177420630788489559303178.json | null | {"nuclear-gradients": [[-0.0007873216796123343, -0.0020451802056757782, 0.001622082181592766], [0.00019135926847527974, -2.635795907927113e-05, 0.0009027347631131232], [-0.001458830408759201, -0.0015852643304136087, -0.00039264722091673346], [-0.0006160472154775538, -0.00027711450262284256, 4.634060041581631e-06], [-0.0023786242677094316, 0.0004944482765953765, -0.0005298427604223694], [0.002329889556913924, 0.0024557729380856297, 0.001019327236736339], [0.0019047993594463243, -0.0011842650094082974, 6.387069909058473e-05], [0.0013419562324813662, 0.00203934112074828, 0.001328404717187496], [0.0007795282615765025, -0.001506908349708919, -0.00037336241370294844], [-0.0008700123481409145, 0.0008731569730909707, -0.002539215160741587], [-0.000273067645553545, -0.0007742519956143672, 0.0008667416622326812], [-6.093358008968155e-05, -8.148477841944874e-05, -0.00033402194239649016], [-0.0005588722335184582, -0.0001356461112406215, 2.6581699100638787e-05], [-0.00012655627436449748, 0.0004613193465771809, -0.0002081948945261643], [-0.0001614109687823765, 0.0005848419016798608, 5.143456510010364e-05], [2.059827364961807e-05, -7.76977106665657e-05, -0.00034062817491037887], [-0.00028409229466179556, -0.0004976385567955, -0.0005056015722962956], [-0.00011635953033559535, -0.00020559915603734764, -0.0006173303529510797], [0.0002815731015914804, 8.293722227360822e-05, -0.00017985276910558088], [-0.0002510077918894508, 0.0001413417058745718, 0.0003912667395210204], [5.3204391072393274e-05, 0.000139264237707789, 5.489055266201699e-05], [-1.597002649229116e-05, 0.0005442980382658211, 0.0004893858150781987], [0.00028514014825162796, 0.00035146029156128884, -0.0005909266177378963], [0.0001293595498598308, 0.0003180535134724027, -3.271906478659725e-05], [0.0004452886890915383, -0.00016248732551057689, 0.0006347297880187285], [-0.00013571102618035902, 0.0001803062894909426, -0.0004626888704329903], [0.00019998208925663704, -0.00014008681825431518, -0.00028946037132106554], [0.00012608408980471734, -0.00020461145314928177, -0.0003360369169239115], [6.054280096246019e-06, 0.00023805240717301846, 0.0002764446236968109]], "hash": "11774206307884895593031787058827711509594695437272780148348651764755548986143567031020254737475698932167555082035821854585126232399739167062943497540571226", "id": "MD_1177420630788489559303178"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000466545316371379671931 | 1000466545316371379671931781396957939696788808137898293270106544103537573871758462697645156546937933553932250301638209162436031339433558368556967330261753 | 2025-04-16T17:17:21 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -95.591498 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1087932071767000384895848 | 10879320717670003848958487169048817867146769772814054002489584490168753938146451799937162922246968551178245365884522379600538338210767572418348430864804761 | 1393590968749562228156325948080790562284881488286099049114354026408036092024459394052622576327922814307570179726316056445626179561875854573181605840212634 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.9972784078667188,
-0.06189546881492419,
-0.1319625797682469
],
[
2.056492428293372,
-0.6743902271271988,
-0.02939898614256148
],
[
0.43095471403496405,
-0.8808044382820608,
0.2606594523001165
],
[
2.7687549448291984,
0.5040183849707944,
0.944159250482... | [
false,
false,
false
] | C3H12O2Si2 | C3H12O2Si2 | A12B3C2D2 | [
"C",
"H",
"O",
"Si"
] | [
0.15789473684210525,
0.631578947368421,
0.10526315789473684,
0.10526315789473684
] | [
14,
14,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"149435337"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7728/MD_5246217804577872669957728.json | null | {"nuclear-gradients": [[-1.768385822001791e-05, -5.0185655726571635e-06, -0.0002879132461775715], [-4.101818764523276e-05, -6.0488573853042844e-05, -0.00025141186035095866], [7.741746568017528e-05, -1.048793570493734e-05, 0.0004730867827370964], [9.741264185782299e-06, -9.13737268765874e-06, 3.957930039760018e-05], [0.00015533790724363394, -0.00020417591626677091, 0.00012513518178794178], [-8.537208488756003e-05, 9.117971246980156e-05, -8.684951615915857e-05], [9.583356279916059e-05, 4.8684285619902766e-05, 8.273716384668874e-05], [-5.279441962581741e-05, 5.584316720023564e-05, -3.340227863731924e-05], [-5.622357420255533e-05, 4.8079543937561345e-05, 3.5145761168327447e-06], [-4.378145099581458e-05, 2.617633433902449e-05, -4.10862657831795e-05], [-6.144240338062887e-06, -7.99087081588532e-06, 1.541675983297242e-05], [-3.3308420200453996e-06, -2.4784024057299923e-05, 2.2115417296899107e-05], [2.5801402013335408e-05, -2.5910929680956985e-05, -2.5951041899419203e-06], [-5.947773259998462e-05, -5.1523492390330394e-05, 1.422321675219427e-05], [6.7300727221111105e-06, 1.522056145210086e-05, -6.759837366949514e-05], [-2.7288990195204633e-05, 2.5317209982576057e-05, -3.9338152563877715e-06], [1.4134806836617751e-05, -1.6660878132122971e-06, 4.432844017750745e-05], [-4.479813866401632e-05, 8.0624806627061e-05, -5.536442646185703e-05], [5.29170379134955e-05, 1.0058147214488227e-05, 1.0018047740136385e-05]], "hash": "5246217804577872669957728085868855391553360919820223882090742028549213523070530633773142814819544332491540114589560685287598346919506259041449541638060587", "id": "MD_5246217804577872669957728"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000468184740127436499405 | 10004681847401274364994056964509880839531009520132796038621589567839191589113810664770857853991053469235670036911295495070761440524265125045218939724955926 | 2025-04-16T18:08:36 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -97.63373 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1058987415138576759565540 | 10589874151385767595655403767258426582429270612503758598256763188326171250636146060020552184176769245122361803088720847018763970145533743273548219682719205 | 12855083160438838807209966936280810615374266522536431457610942232771569136951896478072713701926849530099229708650646693792226427982177590648721039571016956 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.393600250186903,
-0.7395917359346783,
-0.7410278669992619
],
[
-1.366778748694133,
-0.18117721665973546,
0.48561964497395665
],
[
0.9778311373942896,
-0.22134691942417875,
-0.009357424567990453
],
[
-0.168220536983985,
0.4766717692803512,
0.1360985302... | [
false,
false,
false
] | C5H12OSi | C5H12OSi | A12B5CD | [
"C",
"H",
"O",
"Si"
] | [
0.2631578947368421,
0.631578947368421,
0.05263157894736842,
0.05263157894736842
] | [
14,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19 | 4 | 0 | [
0,
0,
0
] | [
"101265072"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8284/MD_1242378335856318888388284.json | null | {"nuclear-gradients": [[-1.2903122002900522e-05, -0.000114610084011609, 1.9686567152069226e-05], [3.520731953412067e-06, 0.00024243328755365798, -9.724281371211392e-06], [1.8824798876285946e-05, 8.778065235777586e-06, 5.027305056402592e-06], [-3.7373159163588914e-05, -0.00014434320309668382, 2.9123231045656185e-05], [2.121710273046487e-05, 1.1137789020277055e-06, 4.450287398264399e-06], [5.334992951077219e-06, 4.402810199268566e-07, 1.2513558787497136e-05], [2.6160424922421438e-05, -7.104618150081592e-07, -6.424962315900978e-06], [-3.6016701452737723e-06, 3.928797937008216e-06, 2.1295719468822598e-06], [-1.3834192985024125e-05, 2.2434514327032514e-06, -1.0205832308258814e-05], [3.800445165676727e-06, -6.238435824871332e-06, -4.896614743346543e-06], [-9.6235647324078e-06, -2.734449579807843e-06, -4.13878986938419e-06], [9.415959861630666e-06, -1.050399877258177e-05, -6.628109327259318e-06], [4.763661015898271e-06, 7.62257273185534e-06, -3.780602177007719e-06], [-7.128479713421389e-06, -7.799727614259376e-06, 1.1715543932954622e-05], [9.415262838869046e-06, 7.994922103997827e-08, 6.7483231176583785e-06], [-2.267688192887062e-05, -1.0259058376069822e-06, 4.5460685938953395e-06], [1.4106222475365358e-05, 6.5231248385192235e-06, -4.5324631383447e-05], [5.366389195604278e-06, -2.1627094136132e-05, 1.845099532456692e-05], [-1.478492131521877e-05, 3.643005181604414e-05, -2.326762886003112e-05]], "hash": "12423783358563188883882848492585740018984455238042549729293353731776747037527613301746228819537381851448956545010939340471020860097078429072353879953212308", "id": "MD_1242378335856318888388284"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000443003691763776000481 | 10004430036917637760004813155973106908893364908746172159478956231241092190270927051699339515621180904745970594685165223619666135129853829654301756911671790 | 2025-04-16T17:03:14 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -154.237698 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6973948012511943805493810 | 697394801251194380549381080930159727030454925509719353356852095586544525755270701714713049315427867238492444247494414778809639503602257088684581423009417 | 8790536442799764555240091497128324706043068236436872019772849159290559386984678604883030550057434205095992948283357872392091011350237105664095330397526835 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.07470364106379,
-0.17061146211590097,
0.0028041246351568397
],
[
3.0220356271676625,
-1.5944185030698579,
-0.3850498831498525
],
[
-0.22169082410717447,
0.18314469679602688,
0.38980546574515024
],
[
0.7347615879020258,
-0.904245712925821,
-0.148125213... | [
false,
false,
false
] | C9H18OSi | C9H18OSi | A18B9CD | [
"C",
"H",
"O",
"Si"
] | [
0.3103448275862069,
0.6206896551724138,
0.034482758620689655,
0.034482758620689655
] | [
14,
8,
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
] | 29 | 4 | 0 | [
0,
0,
0
] | [
"11008371"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1948/MD_2979027229929643521871948.json | null | {"nuclear-gradients": [[-5.440531973764839e-05, -1.663020204125486e-05, -1.5871108586642225e-06], [0.0004257945282153659, -0.00017708409593269637, -1.7260710852912436e-05], [0.0005191204366785799, -7.758148914494767e-05, 9.376995630772672e-05], [-0.0003339364404808111, -0.00016939641605966368, -2.6075608707007613e-05], [-1.915399252716557e-05, -1.9721883741912727e-06, -5.334073243437738e-05], [-0.00034905958264570385, 0.0003728646275969497, 0.0002856838892681758], [-5.4708547638445834e-05, -0.00028676179559549667, 9.252516400017779e-05], [6.211214687044992e-06, 3.556839855480264e-05, -0.0002929043850410195], [-0.0001620231838872297, 0.0002105097497439238, 0.0001517725976282322], [3.9192941875637685e-05, 4.283957121669123e-05, 3.5146838310165526e-05], [0.00014170865920115516, -6.450558666917898e-05, -7.367796669863036e-05], [-3.52703607895505e-05, 9.763047085139615e-05, 3.532648920872319e-06], [1.8768123938963473e-05, 8.248212634966286e-05, 2.315989472717638e-05], [4.55543544663467e-05, 0.00015241146143903176, -3.9889468489710456e-05], [1.4959316183383085e-05, -1.8552591499000324e-05, -5.787293733595668e-05], [4.749793350170645e-05, -1.9696296697969815e-05, -2.8046884241658402e-05], [0.00021108976899063744, -7.460293829105348e-05, -0.00010367558038692136], [-7.516577841791946e-07, -7.393107897377332e-05, 1.9458726671637095e-05], [1.2993710372635102e-05, 1.941047117945877e-05, 2.4811015369687765e-05], [-3.9950799048380124e-05, -6.75436290687359e-05, 2.1362088280847174e-05], [1.6703992670069885e-05, -3.342262705602245e-05, 5.1715588462032794e-05], [-3.6923991915920805e-05, -1.9833793804307032e-06, -7.82591355259389e-05], [1.9792854801961117e-05, 1.9354714748431107e-05, -8.594818591182699e-05], [-5.3033723022845254e-05, 6.269920975575888e-05, 4.53732496720659e-05], [-1.0189063317990303e-05, 3.5905144892078386e-05, 3.896462563015389e-06], [-2.8498439517091325e-05, 3.6484542108481327e-05, 9.721680095548646e-06], [-5.169492595459772e-05, -7.411011971298107e-05, -9.22257721918235e-06], [-8.738317833193539e-05, -6.41349046654987e-05, 6.089917877438642e-05], [-0.0002024046289839915, 5.37488507262283e-05, -5.506769534794137e-05]], "hash": "2979027229929643521871948604796507379075134230313474178061605681436138976771155677675233877964400365235354357725314227072984791501445879472914493899242601", "id": "MD_2979027229929643521871948"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000439905928576873675824 | 10004399059285768736758248617875513429380439302867595138159925012231633815490426320134866416449772286367213003630695101815429479503912472484572593513383604 | 2025-04-16T18:08:08 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -79.895374 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4810381902610099351474341 | 481038190261009935147434179240940623588948405326767515643457518422826814634561199576527694956821581760029338162151901006112122047287096131460477571055789 | 8682900175959565846169644174141364153215336495301376595169431004511969460531922752147146621278624715614871980091730169033730553411430534772602849147731714 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.8890674170875896,
-0.9082009017216531,
-0.28509728874690043
],
[
-2.3850296483866513,
0.7463560819691581,
-0.43782613614233556
],
[
-0.11873050827032083,
1.2899620077212723,
0.025115623600318313
],
[
0.12590766724337352,
-0.9111035916769961,
0.6633548... | [
false,
false,
false
] | C3H7NO3Si | C3H7NO3Si | A7B3C3DE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.2,
0.4666666666666667,
0.06666666666666667,
0.2,
0.06666666666666667
] | [
14,
8,
8,
8,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1
] | 15 | 5 | 0 | [
0,
0,
0
] | [
"152446303"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4103/MD_1293055629590266226374103.json | null | {"nuclear-gradients": [[6.7210910525117e-07, 5.481270350622889e-05, -4.628356849266763e-05], [-9.676797563642164e-05, -0.00013001527033512162, 7.543073353129209e-05], [3.918375627819603e-05, -1.6340408815187445e-06, -7.799563533384704e-05], [5.906014244498976e-05, 0.0003105872714733598, -0.00015007035154633447], [0.00017723103666520974, -0.00012374941383359224, 7.896487192701152e-05], [-0.00019859139904607643, -0.0002047018294283092, 0.00024186976466079413], [-1.8143904745281792e-06, 0.00011446879700055846, -7.703491202561811e-05], [-4.169530278057702e-05, -0.00011381120500151323, -0.00018569216692170573], [2.4273162656913962e-06, -1.3611844632393598e-05, -6.478946468543306e-05], [-7.587991935961232e-05, 9.578015886266012e-05, 6.402688904415748e-05], [6.502659705361782e-05, 4.0328428094951656e-05, 1.1482817300615853e-05], [2.603864279752529e-06, -7.50770773449544e-05, -0.00010279340423613556], [7.567636725388225e-06, -3.2064928348319045e-05, 5.03620784531126e-05], [3.4269987795665044e-06, 2.3243938309938676e-05, 8.223324747472696e-05], [5.754952969955234e-05, 5.5444312558024364e-05, 0.00010028910085003092]], "hash": "12930556295902662263741039776642600369774130937497493837522711685441088114164765647499321569596068390173480558107753533354361305846758507469365380486003744", "id": "MD_1293055629590266226374103"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000456054069402883854442 | 10004560540694028838544427748965190987882295917079777756335298133474961269561225562743440949939121179262779751405354221369540639872753512823834737834352309 | 2025-04-16T18:41:33 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -127.624621 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5538414971738754419743672 | 5538414971738754419743672859745645297443203973620913308965907534323948568740233821519760225364204676633835917870484659843981013414873745954890052060081720 | 4857983508962849932971796333498807935280701098637609538130517984899228746723909202543836879808604555893430061044581431224550410188945442428031020594711251 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.662951956426571,
-0.486878627891498,
1.976944603147549
],
[
-2.065287344469256,
-0.9035296982906698,
-0.2675532635763438
],
[
-1.216826281811604,
1.275971248845642,
-0.10161155967820261
],
[
3.1799701115638963,
0.7365692951617888,
-1.0189463465793032
... | [
false,
false,
false
] | C5H13NO4Si | C5H13NO4Si | A13B5C4DE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.20833333333333334,
0.5416666666666666,
0.041666666666666664,
0.16666666666666666,
0.041666666666666664
] | [
14,
8,
8,
8,
8,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 5 | 0 | [
0,
0,
0
] | [
"154406690"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3474/MD_5382905689278103955173474.json | null | {"nuclear-gradients": [[-0.0013949685220502048, -0.0030928513448895737, -0.005668501378404916], [0.00028063894925551365, 0.002965531759912498, 0.0033388481195138382], [-0.0017574135859485182, 0.0023851037254636123, -0.002603858637972177], [0.0004130869796445414, 0.003733012243644835, -0.0007357289730232176], [0.000695077506537184, 0.0002473037181664622, -0.00014777824009059703], [0.000652822684481932, 0.0014811542281858991, -0.0009768999684540043], [0.005542142961889139, -0.005261921648911703, 0.0013009715539246535], [-0.003218894735326327, 0.00271910685749094, 0.005601754814167105], [0.000874968569577355, -0.0005112913974287675, -0.002109241654546943], [0.002927162251658099, -0.001239034135865861, -0.0009665180842720776], [-0.002346810316579888, -0.0014865204421446977, -0.00038479520708582766], [-0.0002137249533725439, 0.0006119518628775087, 0.0011802352531199449], [0.0006166198211268676, 0.00018563746400209412, -3.783843736162936e-05], [-0.0037421112836068236, 0.0022004965210185466, -0.00017505360908479214], [0.0012805762480829852, 0.00028961930634402666, -0.0011299335366740052], [7.995744470558504e-06, -0.002484099887311586, -0.00012416922262899823], [0.0019240036659048045, -0.00044787010542492287, 0.00030131590883177847], [0.0003169832641217677, -0.0002587982106235546, 0.0004767040925404987], [-0.0004096805192421732, 0.0005549003060384844, 0.00046739464599501593], [-0.0003977994568893737, 5.6858103224416147e-05, 0.0008643028831106093], [0.00020536375334968512, -0.0009689331960083263, 1.0046265330109851e-05], [-0.0014485162779558202, -0.00010308477670718181, 0.00044403921155125565], [-0.001098189434754893, 0.00025137615705143977, 0.0012531548175240704], [0.00029066668562613434, -0.001827647108104589, -0.00017845061600969153]], "hash": "5382905689278103955173474086685716115527781415687714381449051167692364886915624100581574390960346780562583309144560311726286416427364419335657025166115853", "id": "MD_5382905689278103955173474"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000485421290502337421605 | 10004854212905023374216052588550462987640162612043377261911413621752161782102917316905351911863496936663621878238706656637847724925617671783623190113053654 | 2025-04-16T15:44:14 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -168.040378 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3923363376916134230230794 | 3923363376916134230230794720434799110454544830680800976933126257447980018217969725330078659516641197279055529313809156821408635852290035249117029979332605 | 11194783225151322633153757016147486028599489933377032649947621445262379005670578050374348193847142990525253520625531871368903401776949668263715030464014598 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.3450538244120285,
0.4048656203323934,
0.043842730155132736
],
[
-2.292016129728749,
-1.2837502602807742,
0.10126393641909667
],
[
4.262291811405833,
-0.6651132575482619,
-0.7493195159555368
],
[
-0.9197833160297071,
0.9531259765399741,
1.1752362014854... | [
false,
false,
false
] | C10H17NOSi | C10H17NOSi | A17B10CDE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.3333333333333333,
0.5666666666666667,
0.03333333333333333,
0.03333333333333333,
0.03333333333333333
] | [
14,
8,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 5 | 0 | [
0,
0,
0
] | [
"15738345"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2362/MD_4526838555222653954542362.json | null | {"nuclear-gradients": [[0.000754122717184487, 0.0002713765453984604, 0.0008927426439710843], [0.0008631392978465218, 0.0008894370972655617, -0.00015160263080117012], [-0.0003166091907531554, 0.00018915462724916415, 0.00031696055239583304], [-0.002191654870315953, -0.001126345937428968, -0.0006245951840925929], [0.00035178595853994004, -0.00023508490049923043, -0.0002016693130887101], [0.00020097107620742672, 7.170719886889516e-05, 0.00041482568446875274], [-0.0004740539198065875, -1.7926320720331895e-05, 0.0005564893050446153], [0.0009433638316515149, -0.000381064434688547, -0.0005891881256212724], [0.0008808814714896826, 3.9773354919710694e-05, -0.0001182321952741681], [-0.0003555798575406857, -0.00017558653958285326, 0.0003592797389078865], [-0.0004543100018878133, 0.0006132767346698906, 4.611854889062837e-05], [-0.0003525968005347221, -5.949610762012776e-05, 0.00027976788865570045], [0.0014158492802833849, -0.0007373423063127972, -0.0006486538691839429], [2.199246520478781e-05, 7.786739248522515e-05, 0.00047006121394074275], [-0.00011019937896691555, 0.0004407689237115059, -0.0002365391966006794], [-0.00024384132349762386, -9.895048081917125e-05, 0.0003729646567873346], [4.428952514825237e-05, 0.00027365428911388205, 5.5863811965842974e-05], [-0.0003321029318257249, -5.379341650718171e-07, -0.00012079598406926666], [-0.0003206748307140474, 4.350358093694485e-07, -0.00033803249238590347], [6.437410865609823e-05, 0.00029270770470789015, 5.6409402477875404e-05], [0.00012064541182335117, -0.00018669850427651232, -0.00042857088919726137], [-0.00010203574880396993, 0.00017927845584329714, -0.0001079332999440097], [-8.649205447040731e-05, -0.00020955520344010677, 0.00015423043582103003], [-5.843419486225783e-05, 7.016346411123482e-05, -0.00040528369477494736], [-0.00015827089476473918, 0.0001070927596614234, -6.944432015942529e-05], [0.00018477567717733854, -0.0002708622024261233, 7.84402117350348e-05], [6.326699144412388e-05, 0.00010015005253357971, -0.00012559520727313726], [5.426940304468629e-05, -0.00020891359903851595, 8.924723894227736e-05], [-0.00020392507824367492, 0.00017904666101239272, 9.299265330979474e-06], [-0.00020294613871331798, -8.752582634312723e-05, 1.3435803130869347e-05]], "hash": "4526838555222653954542362242351715965372697004337038652246673047717779167615405228843731273582400054891970709625285236928337503700366735076342908951186796", "id": "MD_4526838555222653954542362"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000431068984391678373395 | 10004310689843916783733955274883175163694419529333394518395795678677713876526784969638309885854119999654505497152508095159845491600734952914199576588775776 | 2025-04-16T15:44:14 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -185.634627 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6627293902500985417027586 | 6627293902500985417027586074279503987994921793457409657877853130297213802325012174636158378660250558990351583046423969418708522823116554165254567101773285 | 6567697745679821992321480492924841762914424951470591018563763753130986252618183999198806243755787775785159179760692385794731047213496074418458508126839666 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.2303008607931945,
0.7885397521777429,
-0.40247400476282075
],
[
-0.28654340916430454,
0.275788728899126,
0.16325494732551843
],
[
2.428969639035848,
-0.5640801940674179,
0.25350516517836436
],
[
2.3477384448707994,
-0.6263321844128112,
1.79942578610432... | [
false,
false,
false
] | C11H22OSi | C11H22OSi | A22B11CD | [
"C",
"H",
"O",
"Si"
] | [
0.3142857142857143,
0.6285714285714286,
0.02857142857142857,
0.02857142857142857
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 35 | 4 | 0 | [
0,
0,
0
] | [
"11401367"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1685/MD_8621077350590607333631685.json | null | {"nuclear-gradients": [[0.0002244686273229916, -0.00019525609518356284, 9.201246540122224e-05], [-0.00034155897527348344, 0.00010023041755218956, -0.00017691860246964918], [-0.00012057600589821533, 0.00012858147122736058, -9.7428774774788e-05], [-9.230079822476734e-05, -2.674595390982593e-05, 0.00020702139804861005], [-0.00010485920247059805, -0.000213584472276979, -1.571339472769363e-05], [0.00020378181051905958, -0.00013321383773536282, 1.7990147632513963e-05], [-0.00016402747510589865, 0.00016288034140707488, 0.00017271916116179886], [-0.0001714249288627688, -8.975438723151001e-05, -0.00012875922750401185], [5.954288097487784e-05, -0.00013153424264333543, 0.00021287742661409704], [0.00022621818423845867, -0.00018071500459534618, 1.0466970784127694e-05], [-0.00018370995241097978, 0.0001432018736973403, -8.166647125411592e-07], [-1.4725048721260737e-05, 0.0005577017824435442, -7.177723558742408e-05], [-1.979410756315037e-05, -0.0005015957268569246, 3.0306197891581652e-05], [0.00011713625793225903, 2.538593014887e-05, -6.976558756739809e-05], [-5.861102693552388e-05, 8.63172021116064e-05, -5.272139941577113e-05], [8.013920128530371e-06, -6.634856470131233e-05, -6.145232258255039e-05], [5.66321775067451e-06, 1.213285679567262e-05, 9.483755525846368e-05], [0.00013010892484481196, 5.31618967711866e-05, -2.4400600165933963e-05], [-3.687062380007577e-05, 0.00011152674662602926, -6.135276940384399e-05], [-2.8973032235774846e-05, -1.1009161263689076e-05, -1.4352069239358764e-05], [-2.2496770984314422e-05, 0.00012011022327570642, -4.347269663178779e-05], [-3.4460881082779455e-05, -1.5525160800610042e-05, 4.327378450830021e-05], [2.7691065906180012e-05, -1.9184534860460898e-05, -1.1279550379356976e-05], [6.51630459589466e-05, -5.9777515768143445e-05, 3.533078013609768e-06], [7.402777409960813e-05, 2.6282931932021845e-05, -8.759850769626412e-05], [2.8437008321097286e-05, -5.5914583271138785e-05, 3.962807343998702e-05], [2.8322645375599866e-05, 4.8489508674166674e-05, 1.1816621016689787e-05], [9.93240354766752e-05, 7.285031983995568e-05, 5.3211530748870635e-06], [-4.0119096608004115e-05, -3.997819509312513e-05, -3.318437678404585e-05], [4.320712866633447e-05, 3.839920533867982e-05, 2.1058553511571552e-05], [-5.285621585398509e-05, 2.3480120930124078e-05, 1.8107369533210416e-05], [8.618460851137016e-05, 3.4909332324382376e-05, -2.9014309310732145e-06], [2.6408815531532153e-05, -3.564412393551198e-05, 6.959366171440659e-05], [1.4901795530820007e-05, -9.727033184824468e-05, -7.792614158964313e-05], [1.8762394941752602e-05, 0.0001274097308791719, -1.8742265441942187e-05]], "hash": "8621077350590607333631685111114367310730418263134618483156481175836671645589678182075563200602246056276558453497053800154704456641976772918974095714573072", "id": "MD_8621077350590607333631685"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000436745056258657967312 | 10004367450562586579673128884704025385012602667746669980185411317619701191750114680855123698897552241919460649869227503675799974683577810195250808673494491 | 2025-04-16T17:21:01 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -56.798021 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3861543873719868328580884 | 3861543873719868328580884753723404564899574793186576234077778374400220457534574222423639685323507158892643680865600812442243665654833036888042886355026557 | 9291018950505340189151706351013443971877718422430901766016545987958731685004093030382126220490751084559663254029941611866730626740193998465823180438841728 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.461741952745637,
-1.5121173023317114,
0.03444733811416726
],
[
-1.59216629381901,
0.19969369724998753,
0.8593298164310058
],
[
0.7532955437429574,
1.581891160051545,
0.4526899038316175
],
[
0.28607462928841815,
0.44921106400054994,
0.30375831425283323... | [
false,
false,
false
] | C3H5ClOSi | C3ClH5OSi | A5B3CDE | [
"C",
"Cl",
"H",
"O",
"Si"
] | [
0.2727272727272727,
0.09090909090909091,
0.45454545454545453,
0.09090909090909091,
0.09090909090909091
] | [
17,
14,
8,
6,
6,
6,
1,
1,
1,
1,
1
] | 11 | 5 | 0 | [
0,
0,
0
] | [
"154292191"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0359/MD_1172424886507539851640359.json | null | {"nuclear-gradients": [[0.0005019736791541746, -9.048451120176253e-05, 0.00010665244744803299], [-0.004876934346834717, -0.0012623705587860455, 0.0016423442926039456], [0.0019615078010767587, 0.0009313804272519451, 0.0011698925000145444], [0.0026547027101945977, 0.0014637968936083861, -0.005422483957936704], [-0.001062179130584164, 0.0003731807371512607, 0.0007256054923800544], [-0.0008243587649681925, -0.0005343697789748479, 0.0028084553642131007], [0.0005928152629829723, -0.000543654362874442, -0.0005130017936254453], [0.0005129504192647458, -0.00037889021824247574, 0.0002604274043906115], [0.0012795355526309979, 0.0007234369912283942, 0.001071298702703128], [-0.00022733939426791504, 0.0005005802879215443, -0.001544409921658479], [-0.000512673788649259, -0.0011826059070819562, -0.0003047805305327878]], "hash": "11724248865075398516403598145926428788957264028784453123721179136344278652701964737999762330534209015232704920833380617128830053017751660423843315522416681", "id": "MD_1172424886507539851640359"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000445470515192596871117 | 10004454705151925968711172280721581683638336988991558038968763225003507126102409976859610762434952068346439835740355979192842813185428885536851262301192213 | 2025-04-16T15:45:03 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -178.756522 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5829988324271933275085675 | 5829988324271933275085675608508727956901964580119835394483702549416371527408973721667580663521384656587793331857864627653409210969011213374500800094774466 | 582014507009929670046404314331137394216285880556380406498042384664275046836885069029425379879445849534303596368341340824215057588189657594509651169312128 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.030546473628006,
-0.8917853387355947,
-0.019802837607996403
],
[
3.8134809362834527,
-1.4399665542857496,
0.1081020368812682
],
[
0.663397988752312,
0.29477565473584155,
-0.3374823292000232
],
[
-0.7511595918568257,
0.5537356261458832,
0.2485219485044... | [
false,
false,
false
] | C11H20OSi | C11H20OSi | A20B11CD | [
"C",
"H",
"O",
"Si"
] | [
0.3333333333333333,
0.6060606060606061,
0.030303030303030304,
0.030303030303030304
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 33 | 4 | 0 | [
0,
0,
0
] | [
"122216045"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8895/MD_1838161401298514506888895.json | null | {"nuclear-gradients": [[-1.2504008228684806e-06, -0.00016260316288785307, -3.040485459064889e-05], [-0.0010629755879837041, 0.0008976157957208242, 5.9161931420012026e-05], [0.0007852481541943809, -0.0005025761486135245, -0.0006796182159182108], [0.00021200256294166088, 0.0003409115758659168, 0.000632536104002548], [0.000459776475636145, -0.00023844637433687442, 0.00024401036417837904], [-6.7266190146812e-05, 0.0003052959618911488, 0.0002701298631881205], [-0.0006373979139318351, -8.760045474785008e-05, 0.0002600452064167976], [0.00045908222562224884, -0.00037257447049675026, -0.00026874000862819723], [3.631285906629128e-05, -0.00021538199982523053, 0.0002149187216531058], [-0.0003421214310257645, 0.00012812419695254013, 0.0001262318044135071], [0.00012563732064831248, 1.3778121970616505e-05, -0.0004420935761267455], [0.0004969874005893099, -1.6128187153642022e-05, -0.0005183743758987224], [0.00011459215680185416, 0.00034878099915239453, 0.00019277865440084894], [-0.00018225761873266844, 6.0855523684420534e-05, 0.0003910511123395524], [-2.9613580723025354e-05, -0.00014092504435541376, -0.0003573698567537233], [2.236386412398297e-05, -2.5473664900608714e-05, -0.0002938524013289652], [0.00029157532264642523, -0.00023040391797964023, -2.773167032920174e-05], [-5.339235435363174e-05, 0.0002221130799032595, 6.346586193520018e-06], [4.855290583640828e-05, -0.00018048690575260757, -0.00016105062378487674], [-0.0003278850814667462, 2.7194241360275954e-05, -5.0471163836793496e-05], [-0.00016901330563151373, -5.5355990376473215e-05, 0.00016502300570563926], [-8.897903754077751e-05, 0.00011704727524973704, -3.71735121542981e-05], [8.224647836004336e-05, -6.846280657912757e-05, -0.00025330310281293327], [0.0002543748850839731, 0.0003448485031029225, -3.910005505798451e-05], [0.0002607765730208341, 0.0002139317341391103, 1.7028324316368117e-05], [7.772223660102862e-05, -0.00019176901324447187, 0.00011154287234769253], [5.4972706341355395e-06, -6.133469535836997e-05, -0.000222291746735919], [0.0001289877965744769, -0.00018679397147395647, 0.00018322670942036068], [0.00010124606083743782, 0.00026045564889632414, 0.00018356599739363167], [-0.00021637206296554423, 2.7220165608507302e-05, 9.899734660678562e-05], [-0.000541829535895396, -0.0002295597130324141, 0.00035225035321606504], [0.00024187135956426535, -0.00013857693045000752, 0.00016448337512854695], [-0.0004844998075629281, -0.00020371937193318232, -0.00029175316838426086]], "hash": "1838161401298514506888895401760554166265387869585834208596835206601821218006963485954037484009999628125326297004899766658590145921157222617403740998716932", "id": "MD_1838161401298514506888895"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000489004207714925336661 | 10004890042077149253366619545416671864465978924807541169615106694832892636669950120286849559406894316538042309741486753400713297963090846878111418031110160 | 2025-04-16T16:32:54 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -149.822679 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9970895203333517318406688 | 9970895203333517318406688120577037295922333718273424311592974169293530298428928844852244256725094608896045736036285916616631571242971641844127560198832510 | 900303495438099342102753232025854279885584732065187857497648104688518934687083706272719834142411383781498373530337995741868547374405318655417021615690884 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9253866545498673,
-1.713757599749695,
-0.4844765599091358
],
[
1.8239280798020372,
-0.6330979289214832,
0.42676079079526114
],
[
-1.2988377732826655,
0.11529198833242459,
-0.5584832331833572
],
[
-1.7918903507735269,
-0.26090047587028603,
0.65932756887... | [
false,
false,
false
] | C7H15N3OSi | C7H15N3OSi | A15B7C3DE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.25925925925925924,
0.5555555555555556,
0.1111111111111111,
0.037037037037037035,
0.037037037037037035
] | [
14,
8,
7,
7,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 5 | 0 | [
0,
0,
0
] | [
"153879986"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8262/MD_8536602087614383890468262.json | null | {"nuclear-gradients": [[-0.00011207384705479298, -1.3613939198412427e-05, -6.020651255198803e-05], [3.5154007942417295e-05, 7.327831501441691e-05, 9.355498101123953e-05], [3.757006703338471e-05, 6.328060331547704e-05, -8.664814780994275e-06], [-1.2273436766368423e-05, -4.141292479354286e-07, 7.064215314090132e-05], [1.729163894132949e-05, 1.4820820403508377e-05, -2.3861789854379507e-05], [-1.0524129122872943e-05, -8.599947485167854e-05, 2.5974987358786147e-05], [-1.026937082691219e-05, -5.138348075089102e-05, -9.908730657234381e-05], [1.1539487161852985e-05, 1.700502418878116e-05, 2.6064312813438563e-05], [-4.7057735304011865e-05, 2.033430731593964e-05, 0.00010053842264596543], [2.2915628496517562e-05, -4.2105276116749254e-05, -2.241639098852321e-05], [-1.6654984415381297e-05, 3.0423936901589937e-05, -1.160941527859304e-05], [7.233031214590706e-06, -5.610723514316258e-05, 2.84655830077214e-06], [2.3773440251357428e-05, -2.1813035328824602e-05, 2.0936393185029156e-05], [-3.416023757750665e-06, 3.4283149031134435e-05, -5.8434907821443944e-05], [-7.26029877142443e-07, -4.479029083827972e-06, -1.4516054937678942e-07], [3.2420474731090286e-05, 1.2478228269733046e-05, 1.8242329990109486e-05], [3.832398024164991e-05, 1.8997123182870562e-05, -2.6616166768143864e-05], [-1.2527432083218685e-05, -3.886127735563225e-05, -2.34900452145168e-05], [3.512033717525753e-06, -7.882444851992508e-06, 5.838537591559537e-06], [-6.701997836945026e-06, 6.273313142396256e-06, -4.640705760717596e-05], [4.6354260138383454e-05, 7.1491179740885895e-06, 8.957245716462604e-06], [-6.4650489470950385e-06, -5.543634301404025e-06, -1.571280551935066e-05], [-2.0911932209208505e-05, 1.6581017655358745e-05, -6.989579253535373e-06], [-4.296815843315379e-06, -3.2378025233653293e-07, 1.0976626602858636e-06], [4.158992539335244e-06, 2.9361215534686245e-05, 2.9222646375133453e-05], [-6.600391990918847e-06, -1.2775832804969784e-05, 2.7084362697173513e-06], [-9.74786637350047e-06, -2.9636026421640008e-06, -2.982714299035341e-06]], "hash": "8536602087614383890468262416980352173627713172059017900474561447873262592355102466471269881860551085785266903115401868803676581335534446517261522046170334", "id": "MD_8536602087614383890468262"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000468099670998820707403 | 10004680996709988207074032775730441632791704751816799028154083737059446766062295131025838219197101160943275815601312131812432063774977646607413457451371883 | 2025-04-16T20:41:25 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -137.759751 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1047937606790000224224926 | 10479376067900002242249264943587859833697154260009460476626547954973312130897125087803655921349005413215666383346030923179762667797029853418660920880651561 | 6987672852137788417450134079575138861189017739267436567060787798807178576402938809993383251136592745670055152518661883712765138499833227300064860864602930 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.33521547771259913,
0.2109702839039563,
-0.1307397994174208
],
[
-1.3778738830457857,
-0.21493487491324834,
-1.384888368649636
],
[
-1.1811957946639169,
0.4487003159078274,
1.306575365391001
],
[
1.0866868028980716,
-1.0098303862172324,
0.2205698803490... | [
false,
false,
false
] | C7H16O2Si | C7H16O2Si | A16B7C2D | [
"C",
"H",
"O",
"Si"
] | [
0.2692307692307692,
0.6153846153846154,
0.07692307692307693,
0.038461538461538464
] | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 4 | 0 | [
0,
0,
0
] | [
"22141475"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2978/MD_1969864588878369324982978.json | null | {"nuclear-gradients": [[0.00016265471920151765, 7.597834768844951e-05, -7.259723204852228e-05], [-0.00016653825436328815, 0.00018419377830358245, 2.8338317608769416e-05], [-0.000169098679699539, -8.784529417754826e-05, 8.816181512233802e-05], [0.000359380437350338, 0.0001457843501784893, 0.0003982324637821662], [-0.0003180924310907074, -0.0004917141460411011, -3.712164250324093e-05], [-7.30498337248694e-05, -0.00031346731262252227, -0.00042413451590810807], [-3.016403724670657e-05, 0.00032163970701416236, 8.650379105914755e-06], [-3.3726224705617844e-05, 1.4945479567455829e-05, -0.0001487512865004248], [-0.00013625037806649904, -0.00017769438317599275, -0.00025922760164951857], [-0.0001359358976685958, 0.00013177981950921589, 0.000183332468852808], [-5.37991293494558e-06, -9.557769166358808e-05, -9.726952306300443e-05], [6.551856210409738e-05, 0.00010977696318990231, 5.5050753728112445e-05], [3.2342681421648494e-05, 5.743645452204593e-05, 5.0817467179812724e-05], [5.776235961529549e-05, 8.419705506721166e-05, 0.0001452825569729625], [8.349402368890469e-05, 1.5498189548386135e-05, 0.00018026291731576639], [2.068865397258689e-05, -7.361803124470206e-05, -5.600628116593684e-05], [-3.405425074115591e-05, -3.50668424343216e-05, -2.6845351527180626e-05], [5.125866843059977e-06, 5.235517443714549e-06, -1.8489479728502435e-05], [8.418582818963233e-06, 8.168080450290368e-05, 1.651728256686416e-05], [-1.957917127368403e-05, 6.470653624656709e-05, -6.240760445084608e-05], [0.00015564016643598855, 4.503316744060051e-05, 0.00011851777388617155], [3.497679517983916e-05, 3.6262678363588e-05, 3.020749010152893e-05], [1.7004151464850216e-05, 1.0531080608065136e-05, 5.977488824193462e-05], [9.27565203378857e-05, -3.967305651788047e-05, -9.629881521246682e-05], [2.8727418087529398e-05, -3.552112621211351e-05, -2.170171900141719e-05], [-2.6218670068959925e-06, -3.450204510457043e-05, -4.229552170598093e-05]], "hash": "1969864588878369324982978050952073972961864045876317105366886900770425713531254819079976799270442968327286692120202126420025187220876247962910761300349905", "id": "MD_1969864588878369324982978"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000471021834665999218820 | 10004710218346659992188202144054269391322089134255136310914438500789668766029696202135650828754647074292558007927121499148011301593181514954976906658230508 | 2025-04-16T18:14:37 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -186.867776 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7866085170815877819462796 | 7866085170815877819462796983875177590465368533528002271155708121580628126218612820452303903212919849913845112290326497115383948096355231675793374267011060 | 7756514997171310006905649360231555736675434580763374063512244808775688807999328961688849948952726833981355759232192737417783580051457593089182364431276976 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.755368488963186,
-0.06557437521842813,
0.10911826611427762
],
[
-1.1314143208219691,
0.4087059282360765,
0.16719364102323547
],
[
-0.05306170311405286,
-0.23787215328887434,
-0.5488812199389299
],
[
0.854879330641405,
0.8442859784266787,
-1.1598752026... | [
false,
false,
false
] | C11H22OSi | C11H22OSi | A22B11CD | [
"C",
"H",
"O",
"Si"
] | [
0.3142857142857143,
0.6285714285714286,
0.02857142857142857,
0.02857142857142857
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 35 | 4 | 0 | [
0,
0,
0
] | [
"18541566"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5212/MD_5916178625569398785935212.json | null | {"nuclear-gradients": [[0.0003740375612299827, 0.0008470089326234006, -0.00029562775819731084], [0.0009487084741633778, -8.688891369345304e-05, 0.00031461067344950954], [-0.001146917113226354, 0.000518985815570743, -0.0004845229312243151], [6.042380545068818e-06, -0.00012559646117801956, -0.00011157735629991983], [-0.00033590260263027013, -0.001243516904055226, 0.0009559937580461609], [-0.0014701486993624845, 0.0013815882381231594, -0.00178092602591446], [-5.9110211252362054e-05, 0.0003708506927185674, -0.00011045892466200966], [0.0014469462363419176, -0.00046717206213898294, 0.0021575768161015514], [0.00037092301602537287, -0.00028453235584447297, -0.0004448094107298331], [-0.00015444119818449928, 0.00010749410499033047, -0.0001565905433758161], [-0.0006748368896798653, -0.000983293916896286, 0.0005122962910157706], [-8.461795145827859e-05, -2.7375322085574887e-05, 0.00013810735232453153], [0.0004144504060447897, -7.493214943383637e-05, 0.0003927139892202975], [0.00010307947713185073, 0.0006902004946817534, -0.0001869262047616974], [0.0005585086897390365, -0.00031227955218606884, 0.00011119544892565359], [-0.00011587212167195921, 0.00012348770290267625, 0.0004937065279090211], [0.0005951569931174859, 0.0005785638666887622, -7.998694830654514e-05], [4.654046624222136e-05, -0.00013261663863371802, -0.0007768022611925439], [0.0004738606022466554, -0.0004549362689481492, 0.0002092355024614761], [-0.00010951043853892943, -0.00036860128712273366, 0.0001597718320824739], [0.00024212630270748037, -1.092451638519835e-05, 7.216655949395074e-05], [1.3570328242691078e-05, -2.9657964883503558e-05, -0.00016365522249644333], [0.00028198554617283743, 0.00036434201323581585, -0.000802614263516681], [-0.00034007493671929837, -0.0004404932641680266, -0.0005264734534517629], [-0.0002510131468952156, 0.00018550790454984758, 0.00016010647164784564], [6.603000586568187e-05, -3.707453108035491e-05, -9.42967473683833e-05], [-0.00013773314335465152, -0.00021621674657609492, 0.00034734965585274055], [-6.183941021758259e-05, -0.0005186406899530217, -0.0003125373975548187], [-5.4826155601835466e-05, -0.0007333053682304994, 0.00013840396341673235], [-0.000556467454049396, 0.0008073195344344685, 0.00035195749800869414], [9.10072287452214e-05, 0.00022435986919820713, -0.00032633309651009163], [0.00020624156568029256, 1.2226385100014968e-05, 0.00012518183422260585], [-0.00012586068900432077, 0.0002367380326196298, 8.23281680866447e-05], [-0.00020224917579680257, -8.775564318199913e-07, 0.00014238914667251995], [-0.000357793942597859, 0.00010025888248766392, -0.00021095294337554783]], "hash": "5916178625569398785935212491453716711592003987887343067249830065876522858740768787082221694238978815732395829009351624263175160278260052280906878603286850", "id": "MD_5916178625569398785935212"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000419964981510292162666 | 1000419964981510292162666070995107317678930545606295832729570760322671807300640923858313000068444157303544609107837864172728178575178345182719222635598069 | 2025-04-16T15:44:44 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -158.487283 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8743913489916939164562474 | 8743913489916939164562474049118176747955007581400236948307515954388458421594241374274822459770299116841885814395952145649565690247202519747363016753360396 | 13360216521021610400280832814262956328116171735538134614394369717424022894814106765832172747419714130943329827903309215433213354757072427372582571585293623 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.767317594915878,
-1.2337914354502444,
0.002479996844212588
],
[
1.9937500079428203,
0.41255692199878724,
-0.007506502650920651
],
[
0.7184334731732412,
-0.5946171029970759,
0.41252744923323004
],
[
-2.182599012856438,
1.1223913531475893,
0.33472490739... | [
false,
false,
false
] | C7H20O2Si2 | C7H20O2Si2 | A20B7C2D2 | [
"C",
"H",
"O",
"Si"
] | [
0.22580645161290322,
0.6451612903225806,
0.06451612903225806,
0.06451612903225806
] | [
14,
14,
8,
8,
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
] | 31 | 4 | 0 | [
0,
0,
0
] | [
"20643350"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4412/MD_7297833506010817338524412.json | null | {"nuclear-gradients": [[0.001202337125637256, 0.00017233626839567573, 0.0011221447519613188], [-0.000339574552822279, -0.0003129140997412708, 0.0005576821043212421], [-0.000949947370233526, 0.0003489186273143425, -4.9009025985638654e-05], [-0.0002572023339506418, -1.3136802244075434e-05, -0.00022030836000937087], [-0.000511115593619035, 0.00030922637906156047, -0.0003959664412910339], [0.0002782203482995663, -0.000852884779884195, -0.0007766833898078346], [-0.0006271606825002594, -0.000288474116821284, -0.00039819812892626945], [0.0006360933382484168, 0.0003453174322972622, -9.625518921131555e-05], [-0.0001185517200859668, 0.0005264723611925274, -0.00039632261237845627], [0.000516022079200327, -0.000749855310501154, -0.0008396535389493835], [3.634574690669269e-05, -2.1305484969396717e-05, 0.00010632334358555187], [8.048357704563821e-05, 0.0003280053062034456, 5.7411858900478914e-05], [-5.342999336395384e-05, 9.869932028284107e-05, 0.00022491652380784118], [-9.699240064648385e-05, -1.8603387277095275e-05, 0.0002380118376647029], [-0.00013602384955969303, 0.0001299262311797081, 4.030538797884767e-06], [0.00011312156865731178, 5.776243763988608e-05, 0.00011392088574013244], [0.0001445890499307623, 3.0087667242958187e-05, -0.0002310079584177597], [0.0001989892773304628, 2.298841177848392e-05, 0.00046040909043285397], [1.6663232191902852e-06, 0.00021873660015915303, -0.0001844162371060338], [-0.0001615062149400446, 6.064025976230081e-05, -0.00017010110262418707], [-0.00010470549793318406, -0.00015251862444622, 0.0004200881907684774], [-4.364709716894719e-05, -9.634129469663277e-05, -0.0002086567046075235], [5.2709623852842635e-05, -5.907689643903373e-05, 0.0004143076810795644], [0.00014594478915887652, -0.00017276397495733935, -0.00014579803622824424], [-0.00018747746392181773, -8.138492984485181e-05, 5.302007388469542e-05], [0.00012813465941836569, 0.00022248176828763795, 0.0002762272073797951], [-7.359813060607121e-05, -6.30262555142056e-05, 6.64670185665552e-05], [-7.963945735557171e-05, 0.0002705961876520654, -5.4861750515098e-05], [2.274888608604072e-05, -0.000205576225989138, -0.00031287619959130525], [0.00023018164436718348, 4.355052470635398e-05, 0.00013485699435755887], [-4.701567865145846e-05, -9.788359983031e-05, 0.00023029657440079993]], "hash": "729783350601081733852441202650180779264733006384116496403525793205639549117767149397057784607770226990170283987197892320863722953786568164369234813745416", "id": "MD_7297833506010817338524412"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000522313116415624408809 | 10005223131164156244088097116551950858876745694143194701851306043340995686076444387009053981396634143284603021616207125649663130346613753255846583845833777 | 2025-04-16T16:49:48 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -110.643012 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6185375035202159821496280 | 6185375035202159821496280667166154699751324511756187606074727832668372462070957666706749803209914022486883884226515506388558687121245617422444153546519458 | 5715641211168392098251263965813616158265006636883001547067108150228959894660235500641762564058456567425499410019092208236206615960470817893704972489119090 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.8016141860722927,
-0.2637951133851892,
0.5910609685142284
],
[
-1.877574281845882,
-3.039132619104526,
-0.26628406545847083
],
[
-1.8209053276124154,
-1.3568731301812846,
-0.14083074146868854
],
[
0.7475329272480364,
-0.7049600982697551,
-0.0532688602... | [
false,
false,
false
] | C3H11N3O2Si2 | C3H11N3O2Si2 | A11B3C3D2E2 | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.14285714285714285,
0.5238095238095238,
0.14285714285714285,
0.09523809523809523,
0.09523809523809523
] | [
14,
14,
8,
8,
7,
7,
7,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 21 | 5 | 0 | [
0,
0,
0
] | [
"151407368"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6041/MD_1126230033102601391136041.json | null | {"nuclear-gradients": [[-0.0005202301967168494, -0.00019437077329538077, 4.9419008576815096e-05], [-7.12840747815704e-05, 0.0012280505173680285, -0.0007777246827042761], [-0.0005832975088325944, -0.0013961523501006237, 0.0005509646621368968], [-0.0003416453865523434, -0.0021247233111884698, -0.0018544310163612675], [0.001298056745164855, 0.0015811995791498797, 0.0014298126553076924], [0.002443704513458202, -5.7887634469477766e-05, -0.0009627998018151057], [-0.002256813690490884, 0.0001836965869897069, 0.000881201086422973], [4.284537947517024e-05, 0.0028610712118904403, -0.0006001495345643205], [0.0001552958861388691, -0.00021335549609000564, 0.0004987501911330203], [9.192338916881961e-05, -6.492501844152017e-05, 0.00016068432839383987], [-0.0010195286970650528, -0.0007987860815347369, -0.00043095933494091866], [0.00021385082295218559, 8.648340583322451e-05, 0.0001349984600895322], [0.00042897690552140923, 0.00045750110536946264, 0.0005408810908244092], [-0.0008350537702362074, 0.00015620082456226976, 0.0003923014130209353], [0.00016543343100100766, -0.0008813263010535823, 0.00010602941993580752], [0.0004378951831420992, 0.0004218369680753937, 0.00018172868046311894], [0.00023262904320355392, -0.0007325023215841107, 9.113962257760348e-05], [0.00014416358587101332, 0.0001492353848965075, -0.0008038724466824354], [-3.434198848280429e-05, -0.00019145548223639187, 0.00031129629268478556], [0.0002494014247706291, -0.00017891294568265324, 0.00019920068850944717], [-0.00024198099670950872, -0.00029087786845796053, -9.847078300855376e-05]], "hash": "11262300331026013911360412927636831455399400668409631090818553193937671380847787170845708618656120866427655141070667941562485883435622780156542221828065087", "id": "MD_1126230033102601391136041"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000524612170127032892579 | 10005246121701270328925794587736616141493770534841192605756718371565280867420768765516783203720078545366744835039949388126905073165140025669302186990758656 | 2025-04-16T21:21:56 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -145.531155 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1139790698430818591830307 | 1139790698430818591830307329497331004656860592894050751183438724746001928135596165714553089523622740704347984856809461760566335063563076445037553325923862 | 12289759722287678630813591742789225428881900971822667585170620653253289146718466269464409693967257396901279415016554583416267919192878458677063201365437488 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-5.1473649394028715,
-0.49972878942888793,
-0.9797509041919386
],
[
1.200276827862186,
1.0981864194757331,
1.676546060337698
],
[
1.9891793203055321,
-1.2349394472063908,
0.4948326459928217
],
[
1.9760753097038342,
0.5854965528409576,
-0.9737373142576431... | [
false,
false,
false
] | C7H18O2SSi | C7H18O2SSi | A18B7C2DE | [
"C",
"H",
"O",
"S",
"Si"
] | [
0.2413793103448276,
0.6206896551724138,
0.06896551724137931,
0.034482758620689655,
0.034482758620689655
] | [
16,
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29 | 5 | 0 | [
0,
0,
0
] | [
"123200078"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6456/MD_1615151029398119830676456.json | null | {"nuclear-gradients": [[-0.00028678563503431963, 1.8902416786649818e-06, -0.00011553745984632884], [0.0002644278933145521, 0.00031571328329000605, 0.0008095181282318845], [-0.0003785847016850345, 0.0004661090977634455, 0.00016536498747646403], [0.00029721802561344504, 0.0001599188944213358, -0.00042681458382992074], [-0.0009930847741737123, 0.0003462619883637538, -0.000361523529793389], [-0.00018399561808052174, -0.00026247656578763315, -0.00016164782028894675], [0.00011546467715298098, 0.00031836345893293587, 2.3909849371687747e-05], [0.0006614479946814317, -0.0008164834401981921, -0.00037171874212941136], [0.0007598974712262945, -0.0004067840006238381, 0.00025444391512301207], [0.0005425726346925947, -0.0006048030295672648, -0.0006616501499054738], [-0.00043674041727856345, 1.2766162103138346e-05, 4.2977842362944994e-05], [6.220212863002067e-05, -0.0002135268951251747, 0.00014320821949849222], [0.00026044309735935264, -0.0002303538882858996, -0.0001602657539476628], [-3.009147456958477e-05, 0.00021694269259158697, -0.00012761604159041752], [-7.49079947408743e-05, 0.000136240728990017, 0.00012874688476406402], [4.5445554664683056e-05, -0.00018451057603659552, 5.7337040558389e-05], [-1.550718518072122e-05, 0.00046229379877551634, 0.00021157662209191866], [0.00013438667590642099, -0.00011771535078171523, -0.00011698897557090672], [-5.3519039008330854e-05, -6.593012912834555e-05, 0.00014266132082534858], [-5.538547178390808e-05, -0.00014781107365859783, -8.13799464140393e-05], [-0.00022294565711804908, 0.00012000352389213454, 0.00012173984012864666], [-0.00014911187365986172, 0.00014268905745956574, -0.00021614794784046207], [2.5246431288015713e-05, 0.00027851722253311866, 0.0001139928396044629], [-0.00031071043488415864, 4.888279980365481e-05, -5.9658912557257804e-05], [-9.099281589707229e-06, 2.7767597638569296e-05, 0.0005054857561053788], [0.00013230276390686056, 2.3939707692857477e-05, 0.00020033863294013373], [-0.000139643971847641, 5.6419061322236625e-05, -1.3673302494414914e-05], [2.5040736556540115e-05, -0.000108962453148043, -7.362844794257105e-05], [1.4017445641795657e-05, 2.4638085088761707e-05, 2.6949735068374766e-05]], "hash": "1615151029398119830676456775644932144607034257021259232865953439208131507529308197866774717947546614868265171274002495425361263807020006486479985110015422", "id": "MD_1615151029398119830676456"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000597238136129300152241 | 10005972381361293001522414129362003518181312289809374703438819931562876763445753128190527639707818254111245005950759125009699129113820098039540870718714913 | 2025-04-16T21:51:46 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -186.12354 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1223555043922614051519934 | 12235550439226140515199345816541831257083718656104910994649668651490817335163525350751263697609195760219389110370865058811407582355760970178692683313722295 | 665121743023208317236919579731554880270540732490904075368399262147318872648580433894834513949113759911580768385289905036405026922401064596021703907418572 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.1491491559997042,
0.07303198322422609,
-0.19585663753197546
],
[
1.8937163625983184,
-0.9403002304595938,
1.3725331039283275
],
[
1.1005396494175632,
-0.024812784526505392,
0.5567670981952774
],
[
1.8169331751833637,
-1.1606026708799058,
-0.0672390734... | [
false,
false,
false
] | C11H22OSi | C11H22OSi | A22B11CD | [
"C",
"H",
"O",
"Si"
] | [
0.3142857142857143,
0.6285714285714286,
0.02857142857142857,
0.02857142857142857
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 35 | 4 | 0 | [
0,
0,
0
] | [
"18175877"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0762/MD_4845814780188610536690762.json | null | {"nuclear-gradients": [[0.0002626769832124894, -2.0715269089059477e-06, 3.1182749482355468e-06], [-4.2514277698724455e-05, 5.523839505035744e-07, -0.00013599972742970017], [0.0002119816911869135, -0.00019122677773151514, 3.715925212800378e-06], [-1.1115156903271576e-05, 0.00011335454573767887, 0.00015053748063521307], [5.964636299839726e-05, -2.7962855871426446e-05, 1.842786044710061e-05], [-3.192583852771189e-05, -5.0832604316833124e-05, 6.0772370045672056e-05], [2.513678811837654e-05, -2.0236208837861603e-05, -8.82918289510049e-05], [5.321338306730601e-05, -4.0892749023514586e-05, 7.964232483836399e-05], [-3.0749817038310536e-05, 0.0001261391916408997, -5.3090483816407695e-05], [-0.0005289491171496755, -0.00015625219886388882, -4.3259933085003543e-05], [0.00011672262481283844, -5.554885122273877e-05, 0.00016276540086625023], [7.146280176473543e-05, 0.00023035459161684606, 0.00011150596535550015], [-6.9341636145461245e-06, -9.111464657035616e-05, -0.0002232918387271917], [-7.850027104520551e-05, -6.93330167158031e-05, 5.0914884936975214e-05], [-2.2001200555444873e-05, 7.222517874351404e-05, 3.9513246382274445e-05], [-5.346089041072832e-05, 3.498120708310699e-05, -6.63927872157913e-05], [-2.4228666963261515e-05, 4.9387095780156755e-05, 5.901592346403921e-05], [-1.4008583444741285e-06, -2.7810765668657792e-05, 4.6342094907443615e-07], [-1.2939724355005626e-05, -2.8508501075826728e-05, -3.608470909096423e-05], [3.900583555817676e-05, -4.409483702309526e-05, 2.818463415798715e-05], [6.846752261509866e-06, 1.5040765272991036e-05, 9.556299046176092e-06], [-2.7181062719742004e-05, 5.9459182905841285e-05, -2.426570486551834e-05], [1.4234739224496367e-05, 1.3220817229534274e-05, -4.2804507064517394e-05], [5.637155781123463e-05, -3.1341280511851645e-05, 4.040416007182052e-05], [1.834730836003176e-05, 0.0001027654466689136, -4.39753281861348e-06], [0.00010256902871332835, 2.9389923490172685e-05, -5.629581042705854e-05], [-1.2335345585387912e-05, 4.852808579397582e-05, -5.756400977939575e-05], [-2.58716542606361e-05, 4.86050738787442e-06, -6.683025681941375e-05], [-7.15331033119195e-05, 3.213513566887917e-05, -2.765792167704462e-05], [-1.4926402450238471e-05, -9.092917370314694e-05, -8.52084629454439e-07], [-5.49758447059631e-05, -1.3647182065321913e-05, -4.0767529136524735e-05], [3.0174105188807293e-05, -6.235584190980601e-05, -3.97404736066558e-05], [2.3551680907056364e-05, -4.333349925255917e-06, 7.842793630571429e-05], [-4.603602325363951e-06, 6.872636323678214e-05, 2.416220732455399e-05], [-3.579464522008667e-05, 7.371945738135385e-06, 8.645882415250911e-05]], "hash": "484581478018861053669076242701615301615424405930315149472029059756268690949577172649380442205049828839043591961346305555116995046130963725573586671777815", "id": "MD_4845814780188610536690762"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000586976341244013638845 | 10005869763412440136388451734063395587751534642760510201488905421739412652326762302952280987326788880743361014547786894447477486992256171444074647252959933 | 2025-04-16T16:08:05 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -135.412901 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6252454171226083816430499 | 62524541712260838164304991695413255712833671771079124977056893513163008633545381062337236214593998979706064257962263581513122413638077342746958120240448 | 8528069652644651308166769447496874422810027783584893199169299562223010446311461371252541894802607445731673711830731696789118217527160826615570805488653185 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.8474531363776656,
-0.14895712612052686,
-0.09436991547975823
],
[
0.35223640454368893,
-0.24574375861311074,
0.728731215943667
],
[
-2.554915447222204,
-1.499229436408926,
0.08013648457832147
],
[
-0.9544593967305216,
-0.02725294946266018,
0.2136320119... | [
false,
false,
false
] | C8H14O2Si | C8H14O2Si | A14B8C2D | [
"C",
"H",
"O",
"Si"
] | [
0.32,
0.56,
0.08,
0.04
] | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 4 | 0 | [
0,
0,
0
] | [
"131745264"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2500/MD_1313277041844837108632500.json | null | {"nuclear-gradients": [[3.08063222392763e-06, 6.204673595317118e-06, -2.5050240555425357e-05], [5.3404510130380516e-05, -0.000290042870001352, -0.00016471733198544626], [8.863790329954557e-05, -0.00012521305426069272, 0.00015854310570337894], [-0.0001300124447638812, 0.0005491863097183868, -8.474797996848217e-05], [0.00019848739371615106, -0.00020395429799569236, -0.0001223328868369972], [0.00018339595840877993, 0.000132698943720674, 0.00032392439057379375], [0.0005815698807602067, 0.00011940013789547046, -0.0005018925843572096], [-0.00015372085037723335, -0.0003126485249109982, 0.00023368674614020917], [-3.9039588008815e-05, 0.0003355183799847424, 0.00013168368362093214], [0.0002762889130209235, -0.0007578506086515255, 0.0002461570863980688], [-5.3150596619524344e-05, 0.00046071871002079833, -0.00015475338195729328], [-9.543255799247639e-05, -1.7292831110925798e-06, 0.0002707104272002118], [-0.00018644674684289734, 6.777206574230127e-05, -0.00010904412423498057], [-0.00013716529508971624, 0.00013144343125778276, -0.0002798461064986779], [-0.0001355027707959198, -0.0002655102030075012, -0.00028337510209846184], [-0.00018597264434324446, 8.01578711663922e-05, 0.00015590815448562076], [-0.0001540996624827493, -9.242685593870908e-06, 5.107081651408485e-05], [-0.00013202519248825325, -0.00011617224101928047, 0.00019928535979830332], [0.00010804380563102592, 1.6607471538840423e-05, -6.346305953023842e-05], [-9.437150141633787e-05, -4.808572018790975e-06, -3.693879947030181e-05], [6.219948764526802e-05, 0.00017946668839521727, 6.825942686910706e-06], [0.0001107398115511892, -8.629219686010015e-05, -2.1813339832727797e-05], [-0.00010494227739746039, 6.602180285150031e-05, -2.6976135691236466e-05], [-3.419534278235401e-05, -6.0619327981893553e-05, 0.00011045377819057835], [-2.9770824986535278e-05, 8.88873795253667e-05, -1.3298418294613975e-05]], "hash": "13132770418448371086325003542966629399076152596023718415855823495164076439416560050952875549271776657468442121158352120162473630566395795707782156534866033", "id": "MD_1313277041844837108632500"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000579807988156296454091 | 10005798079881562964540912384159114702232869802261481128097684404251087417016460538919239494288792240282532375414832932483213689052511735374589779656121418 | 2025-04-16T15:23:10 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -175.09296 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3950771236351476286780968 | 3950771236351476286780968547765644684808380342282086950098950126187033977031889706876212144237894385158879000622636869091328006738191281498420682232203277 | 2049499509622268232180409983250381160229555142803105629630896552034195503806159134411861710728400953386813951561518661356587465713166339137757713360963655 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.880333521750144,
-0.6493383101921183,
0.17709259911463474
],
[
1.8177441634382683,
-0.837107095758717,
-0.35278799598936966
],
[
3.5558379599087213,
0.8011941345141161,
-0.3273020543695725
],
[
-2.331141409703998,
0.6177022018017915,
-0.06598226182680... | [
false,
false,
false
] | C9H22O2Si | C9H22O2Si | A22B9C2D | [
"C",
"H",
"O",
"Si"
] | [
0.2647058823529412,
0.6470588235294118,
0.058823529411764705,
0.029411764705882353
] | [
14,
8,
8,
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
] | 34 | 4 | 0 | [
0,
0,
0
] | [
"89477184"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5423/MD_1099770480366504389695423.json | null | {"nuclear-gradients": [[0.00037085215553025504, -0.00039490852990627703, 1.7029697115182175e-05], [0.00011197954505633102, -2.6313687629728338e-05, 0.00012756064560984318], [-9.946866343264965e-06, -0.00010344800648613832, 7.610399600171662e-05], [-0.0005954568314514789, 0.0005962313544488031, -0.00013190261672180363], [0.0001950125534330296, 0.0003732261872752509, -0.0006612503089880748], [-2.8839445235681466e-05, -7.467179607485276e-05, 0.0004013407770310895], [-0.0002687378676663695, -0.00014630145401880472, -0.00016229114026256822], [0.000533732405179509, 0.00018801357371163089, -0.00016618608751684305], [4.244495609918551e-05, -0.00019451303068197736, 0.0005831678322209337], [-9.841191681765633e-05, -0.000575906385225807, -0.000262754755321648], [-0.0001592583525107976, 0.00017446037235125183, -4.3818085680860206e-05], [-0.0001749819510077575, -0.00041174653512078996, -0.00016191914935056683], [-0.00016001023523388723, -0.0002921999138341921, 0.00038034881779468903], [-0.00015849921469556985, -9.78781212776592e-05, 0.0002424705040528041], [7.947653358138872e-05, -1.1488036653292154e-05, -0.00020428213929038312], [-6.885140113944106e-06, 9.693506433320291e-05, -9.547252924719083e-05], [-5.548465594209193e-05, -7.105705882115186e-06, -0.00019615875007470185], [2.7138950197038192e-05, 6.621321463176897e-05, 2.2859053426490444e-05], [0.00012342199073761784, 0.00013863358715857465, 3.120058382887875e-05], [5.5074752186939885e-05, 0.00013995926713078946, 0.00015745966293101302], [-5.527634420448034e-05, -1.8134616945194794e-05, 3.778977277560512e-05], [-4.878915344449276e-05, -6.010190167703653e-06, -1.4758610947826167e-05], [-3.3051993469945394e-05, -2.7910975793790925e-05, -4.042920528203642e-07], [1.938644077655798e-05, 2.2239852869440793e-05, -8.206878748512357e-05], [-6.643107078616244e-05, 3.625646963290174e-05, -6.511008352323842e-05], [1.4198009594380868e-05, 2.7637099123045238e-05, -6.88849518835518e-05], [1.1069487922622388e-05, 7.430932003299377e-05, -1.2841761723718326e-05], [1.8296840256487546e-05, 8.72459861840956e-05, 1.7604587454229145e-05], [3.8945222998985675e-06, 5.776511498280929e-05, 6.900952703711896e-05], [5.389164675011173e-05, -5.5630212422190075e-05, -0.00012928141252787438], [9.247367966456574e-05, -6.216799470815326e-05, 0.00021040495021347732], [4.629945648099515e-05, 0.0001406207017140952, 9.785821276579033e-05], [2.0172762339178627e-05, 0.00014386177208164445, 2.6216179626126057e-05], [0.00010124435083748678, 0.00014272625516636837, -3.9039337286193675e-05]], "hash": "10997704803665043896954239303816246551045201411090554878100444903604478424162273525967616745733596201246410502955609682165252689996447795940267279100944126", "id": "MD_1099770480366504389695423"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000542649099630684904579 | 1000542649099630684904579033886006302530098102941376233460789625335398675493019841013647636413261933291645177104290932093936979189035878885141583237273446 | 2025-04-16T21:57:13 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -152.853855 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1445185138163425527202006 | 1445185138163425527202006068016125524757314304332479187453387787452400670787053070646423765593275845792352006414053393264029185725456717588805766083061437 | 8866870931981876273356886901802625550818030585546293354215063700451729066442445537364771761841072418689715728132151656644068759844043164147604017665160500 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.2044291530073914,
-1.981851823265032,
0.2874962078964168
],
[
0.32223571585980193,
0.5475835388727934,
0.4967162351095762
],
[
1.1552715076569697,
-0.7250364852514737,
-0.23587603107730573
],
[
-1.3824604328190606,
0.5987614774850769,
-0.3630333045669... | [
false,
false,
false
] | C8H19ClOSi | C8ClH19OSi | A19B8CDE | [
"C",
"Cl",
"H",
"O",
"Si"
] | [
0.26666666666666666,
0.03333333333333333,
0.6333333333333333,
0.03333333333333333,
0.03333333333333333
] | [
17,
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 5 | 0 | [
0,
0,
0
] | [
"148677515"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8198/MD_1123308187235109401728198.json | null | {"nuclear-gradients": [[0.0001411663420355585, -0.0008722977061021905, -7.354053729116271e-05], [0.00025955270470767326, -0.0005599469515175168, -0.00023215191586518571], [7.655365933384273e-05, 0.00023986103531093727, 0.0002040068791670579], [-0.00042995143560472967, 4.263298756294816e-05, -8.752114203366393e-05], [0.00011107114916405213, 0.0003421646105738022, 1.5690768869777467e-05], [-8.040913822611142e-05, 0.00014771180595683626, 0.0004487938465427171], [-4.279170017911473e-05, 0.0012232689382838027, 3.981688611438118e-05], [-1.7266532508662542e-05, -6.082899699690296e-05, 9.458021554360394e-05], [1.3623253937108614e-06, 4.097136745967454e-05, 0.0001317758382374523], [0.00025860142659366313, -0.00017104970664724836, 2.57416354810007e-05], [0.00011480616346591204, 0.0001594579593421187, 0.00010753738666368353], [-0.0001035512708091713, 7.104615047817129e-05, 0.0001678494821909658], [8.922768448424589e-05, -0.000163361123441333, 6.701620997794197e-05], [-0.00012696573565746226, -8.262290332560595e-05, -0.00011872904729647508], [6.769395674893797e-05, -0.000156735789869921, -0.00015887176477004], [8.717469285516625e-05, 0.00011072176905770188, -0.00012499893479267848], [6.833390683753982e-05, -0.00016106739541359023, -0.00010217304460924955], [-8.275777355063293e-05, 4.518832104847047e-05, -0.00011363704809833587], [-3.540442587075645e-05, -8.704928437292266e-05, -0.00016111140889110123], [-4.384469306115266e-05, 6.948160657355346e-05, 3.695601157616261e-05], [6.852142638109672e-05, 4.379446439752659e-05, 7.107353859296718e-05], [-4.854259372015649e-05, -0.00013034490532977432, 2.477022419923752e-05], [-0.00010225542483758218, -0.0001295422551289352, -4.767560281634085e-05], [-3.808811017772199e-05, 5.321978552920382e-06, -0.00020595900446747755], [-4.911613777775079e-05, 5.900474828496495e-05, 9.413556606063679e-05], [-3.557025789281798e-05, -7.242081734805905e-05, -3.937779966983201e-05], [6.133754916120314e-06, 7.961296341061235e-05, -4.422803854543876e-05], [4.469891003384732e-05, 3.662409673986041e-05, -4.7650683072163705e-05], [-1.0178367185377679e-05, -9.101944376058298e-05, 7.661886475739707e-05], [-0.00014820450589216603, 2.1422476220681127e-05, -4.873738175583777e-05]], "hash": "11233081872351094017281985611722658034985450142443351688636634594659584089962069707919991151450490767382640990928299220815390433966594382362359761900447880", "id": "MD_1123308187235109401728198"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000558802259377098798980 | 10005588022593770987989803736236271159484627077647680611857408554463041674518226868649800008492598994208924980696977160589492620912581731500834669254302939 | 2025-04-16T21:57:13 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -166.626393 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1956951374064481390162523 | 1956951374064481390162523874065180782991492179338361648528925791513405223075944097280294384691148913404991620542240827285480016543904289053888586510232939 | 12089537677620377766302071715232083057882528170930523737933865524112626810959769890338223324834614099991765163883067570246631245784116418800862475891845470 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.4966167338511226,
-0.47759622306022326,
-0.44072916923766564
],
[
0.6221302366387422,
0.6865867733601632,
0.13204197177551658
],
[
3.4195919526232514,
-1.2859403545997825,
0.4561441635919953
],
[
-2.140703269138437,
0.16132675795831516,
0.317829693149... | [
false,
false,
false
] | C9H19NOSi | C9H19NOSi | A19B9CDE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.2903225806451613,
0.6129032258064516,
0.03225806451612903,
0.03225806451612903,
0.03225806451612903
] | [
14,
8,
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
] | 31 | 5 | 0 | [
0,
0,
0
] | [
"11389814"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8189/MD_1044469834237376765628189.json | null | {"nuclear-gradients": [[0.0006636355628287867, 0.0005103824845646776, 0.001116189410319198], [-0.002644505356958878, 0.00023768536805204233, -0.001368010917243674], [0.002948786318704179, -0.004507316889769535, 0.0016249853721719274], [0.0008856079013745762, -1.8508587858887646e-05, -0.0001570787943990343], [-0.0001767491173643927, -0.00010193986845180147, 0.00016925888001195291], [-7.343725959240564e-05, 0.0003673170626450357, -0.00022642366867547343], [0.000182899285166561, -0.00018867078348107661, -0.0002038952499179018], [0.00047353719421171475, -0.0002722882839795187, 0.00011650822910458954], [-0.0002211661039217471, 2.241132552325037e-05, 9.21508621244661e-05], [0.0015131617721706838, -0.0005678691608132677, 0.001323647085352983], [-0.00011722068708115539, 0.0006077021561838946, 0.0006597146341886343], [-0.0035885871173898334, 0.004815048926969452, -0.0024036602360677653], [0.00022472980088598078, 0.00016602211841595422, 4.766732298792978e-06], [-0.0002622408732480965, 0.00014221291617687207, 5.461272921578987e-05], [8.971672143198419e-05, -0.000282415430083592, 5.8940221661659874e-05], [3.141251161390926e-05, 2.0454704173907746e-05, -0.00023255552446276164], [0.0002835762688407568, 0.00017365916603540596, 3.9094748358654046e-05], [-0.00024033945195486845, -4.878311536663994e-07, 0.000208984400426069], [8.968175001493454e-05, -0.00010275937442763452, 7.538963371306432e-05], [-0.0001877376188570826, 0.0002717809963027403, 0.00018240755070011175], [6.695584283557974e-05, -2.969060023791445e-06, -0.00012226878258195413], [-0.0007083064317778094, 0.00011356190956601968, 0.00012984710698734693], [0.0002782837735138769, -0.0002893745209177422, -6.466109304915476e-05], [0.0006140525580130589, -0.0005318399079471479, 0.00018352821959914006], [0.0003821298700078899, 0.00011957718760459096, -0.0002237707024443974], [-0.00017345278683317185, -0.00020569056425718185, -1.5820909782774627e-05], [2.2863954545854178e-05, 0.00031394457084155423, -0.00046747540300237753], [-0.0003087716253091753, -0.00029569388715013756, -0.00019732944082698176], [-0.00022460534023894136, -5.794210618528437e-05, -0.00024777855956813747], [1.6871675714803997e-05, -0.00027286353383687795, 8.01047675209318e-05], [0.00015921700865242976, -0.0001831311027182553, -0.00018940130173292262]], "hash": "10444698342373767656281891811172467160288700617972684240685567359779833684675576058245449220319009128574860646538988810049081545985931912292752909124761973", "id": "MD_1044469834237376765628189"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000523249109221899717706 | 10005232491092218997177060832471856014895796992153177160395495265583403649389098205105755246058806345872386682728129637168481148489025295287243440210750970 | 2025-04-16T17:50:51 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -137.938444 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9244409083430697392618613 | 9244409083430697392618613041219563446096126044230677815373818519721690188338637981130605984891705058170737299888732366414224353037956561410638231837709785 | 2781737631942160773730904790980821803476411512686669339182617876555867085887550864322821226246543625601715975366615816027953831507944591681106043309084839 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.0021835873549570684,
0.033569679656131175,
0.3980844129934253
],
[
-2.9298304471749135,
-0.25230473806044185,
0.7792837107001959
],
[
2.9274364266754946,
-0.25908324075062134,
0.7728243622840133
],
[
-1.350099186491408,
0.7877276899869625,
-0.51139078... | [
false,
false,
false
] | C5H12N4O2Si | C5H12N4O2Si | A12B5C4D2E | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.20833333333333334,
0.5,
0.16666666666666666,
0.08333333333333333,
0.041666666666666664
] | [
14,
8,
8,
7,
7,
7,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 5 | 0 | [
0,
0,
0
] | [
"23176853"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7959/MD_9205598774506990421887959.json | null | {"nuclear-gradients": [[-0.00011597393445424682, 0.0004038694677091406, -2.9245394169012902e-05], [-1.0820439822846122e-05, 0.0002497721265517008, 0.00035474716540752967], [1.5932346814820517e-06, -0.00042607352840065235, -0.00012059655839871572], [0.0001691009639930201, 1.0916384815481809e-05, 0.00011996765498673772], [-0.0002643545572022644, -0.00036026089855841083, -4.031863038767959e-06], [0.0005306065129195554, 0.00017403380583793255, 0.00044738113660776867], [-0.00019616490663588573, -0.0002400559804668711, 5.193533850542445e-05], [-1.8904337686045434e-05, -0.00011558975347979644, 5.2122490282956364e-05], [-0.0001089745326854063, -9.325757634837538e-05, -5.9922289071831535e-05], [-0.0007590123245926962, -0.00030840226526685177, -0.001116967257102126], [2.246413526676407e-05, 0.0008765565413358275, 0.0003094492700491232], [0.00041114675917950196, 2.714688299956887e-07, 1.3612837390869475e-06], [-3.1873526696225226e-05, 3.677237836099659e-05, -1.277677710059269e-05], [1.878622178178607e-05, 2.4210857868535744e-05, -8.665961867138722e-06], [7.655431371297234e-06, -3.964899689055895e-05, -1.2893622464740823e-05], [2.047264954503623e-05, -4.6996481856288494e-05, 6.216637090426425e-05], [6.7453951806286015e-06, -0.00010862398379056757, 8.460665690312478e-06], [0.00013207494610628328, 8.594627818985225e-05, -2.039956354195216e-06], [-0.00023067115413873452, 7.657076279050067e-05, 1.4401497295160373e-06], [-9.230686016582483e-05, -1.7835696692974173e-05, 2.8099891192836334e-05], [0.00024536963485805133, -0.00012961955554867939, -0.00010084509062143279], [-6.42421132462631e-05, -0.00011013122016821208, 0.0002515750586810791], [0.0002770294636694498, -1.6887052273261094e-05, -3.0298726145004085e-05], [5.025333877358287e-05, 7.446291745153531e-05, -0.0001904229794430768]], "hash": "9205598774506990421887959166004075775381397485701770082531196008057267382035837452586884436001652644065966702329455763516787168862154174338113329123912723", "id": "MD_9205598774506990421887959"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000540274733140217118970 | 10005402747331402171189703593142536093037705665015705332547975481220206173793437554242839057130120362081501460556455736819510409130156602100813109427145372 | 2025-04-16T17:31:44 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -144.73977 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1010450480925981992323367 | 10104504809259819923233670629137070822052407919837916549667660441474957701993163055991190770838117716900212320782951610045388585429613985336006049281882932 | 6084114871233931655984313146745724113935030121072338344934947922479803700943665335279391811456026392324807030832982073808717666698319886182287378015156195 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.034368032212796,
0.44420549813633464,
0.023010046173530332
],
[
-1.6083376192588552,
-1.3647599377310307,
-1.3138745438848027
],
[
-1.1377963084394034,
-1.3139941688744017,
1.6617371465880488
],
[
-0.9553351762851239,
0.5482971161059634,
0.088302399579... | [
false,
false,
false
] | C8H16O2Si | C8H16O2Si | A16B8C2D | [
"C",
"H",
"O",
"Si"
] | [
0.2962962962962963,
0.5925925925925926,
0.07407407407407407,
0.037037037037037035
] | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"141059873"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9433/MD_4734178583640777174359433.json | null | {"nuclear-gradients": [[0.0011784462671478087, 5.8144679935241334e-05, -7.684014535806077e-05], [-0.0002173865711259761, -0.0001807984434633453, -3.717656585796786e-05], [1.8784995537862276e-05, -0.00014028981419682182, 0.0001516974246948193], [-0.0017180279816121399, -0.00036135948072512513, 0.0002786983119337624], [0.0001715671424950588, -0.00022428683749131637, -0.00017687766188576604], [4.176820514747304e-05, -6.882094153511028e-05, 0.0001765098527043175], [1.0040217580474127e-05, 9.584729925731459e-05, -0.00011424044082469786], [0.00021265684394554017, -0.00021433278729987766, -3.953613972780723e-05], [0.0003208629331147822, 0.0006930149117630169, 0.00044677654857221865], [0.00014550427935406323, 0.0009398819049175357, -0.00043944452156826974], [-0.00024350644131047698, 7.38369858775108e-05, -4.996512119256946e-05], [7.911432079658442e-05, 0.00013907003921602895, 1.0629000115322822e-05], [5.895189317945509e-05, 7.275542977595975e-05, 7.908498882840845e-05], [-3.137867556021965e-05, 6.569723637565571e-05, -0.00017200528682456646], [-6.138812226938293e-06, -7.62993196695819e-05, -0.0001317227658391588], [-0.00010277097280082459, -3.4686994579709083e-05, -7.162032877519402e-05], [-9.904638255346405e-05, -1.928119650059926e-05, 9.732474985233297e-05], [-2.476460688083125e-05, -0.00013978948477453792, 2.133176512935006e-05], [5.598465875324038e-05, -1.6956875880083734e-05, 0.00011687758990366884], [-7.761561137209757e-05, -4.643301311407347e-06, 3.169817753994274e-05], [1.1394548615687824e-05, 2.5927506365351028e-05, -4.717454442256727e-05], [-4.357886405267577e-05, 1.2382219505009146e-05, 6.758221034092936e-05], [0.00022974531443294903, -0.00026977379098099984, 3.9299751010059504e-05], [7.025379382437488e-05, -0.00042023111337229486, -0.00017209561220663005], [-2.2161690432846058e-05, -5.428603375577519e-05, 5.167959436338687e-05], [-2.0461856939456603e-06, -1.3899173203381171e-05, -6.610196098069023e-05], [-1.665261830291652e-05, 6.317737575134265e-05, 2.5611130475426222e-05]], "hash": "4734178583640777174359433814910916359517165721373626553559592739156211059172754749048487956483008330322139526732302654968090582492576053791006032359041080", "id": "MD_4734178583640777174359433"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000539150453707606684586 | 10005391504537076066845863430760526704789538538312218224450771896359848014664858418246041722179798239838788136651525988258130738321458845235009683711157354 | 2025-04-16T16:47:26 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -145.472226 | [] | [] | null | null | null | null | null | null | null | null | null | CO_4265850489233633329350148 | 4265850489233633329350148860104655541668202313355511260660622932686182358388571439465714601237017858929215645435365850221410930023515155985301991829969937 | 3167603489407140929947686099221606250518491316347997060404858968563684163226277259922108882672922813291041732828387844104934164409249220516836519605422738 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.015146959813075,
-1.7649609687144807,
-0.04939737631834626
],
[
-2.0505924597939837,
0.02554771159715359,
0.24821827455086057
],
[
1.1731299933268136,
0.4195691457023555,
-0.18928561379585868
],
[
-1.0001975499512352,
0.6791797795516505,
-1.22256362272... | [
false,
false,
false
] | C7H19OPSi | C7H19OPSi | A19B7CDE | [
"C",
"H",
"O",
"P",
"Si"
] | [
0.2413793103448276,
0.6551724137931034,
0.034482758620689655,
0.034482758620689655,
0.034482758620689655
] | [
15,
14,
8,
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
] | 29 | 5 | 0 | [
0,
0,
0
] | [
"88965046"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6736/MD_5196373622963128462236736.json | null | {"nuclear-gradients": [[0.0006562395598755655, 0.00014542843168879652, 5.414518570116653e-05], [-5.323502673015128e-05, 0.00013676313221364103, -2.149766917108116e-05], [0.00014433786330753535, -0.0001232584724408325, -7.07439055464898e-05], [0.0008983463122257746, 0.00046910695518656125, -0.0006056955491974814], [-0.00037655706022152196, 5.014379712459888e-05, -6.828343510295263e-05], [7.861352176025802e-05, -0.0006427341156034546, -0.0001586933513606072], [0.00011974837386731983, 0.00015937115107528637, 0.0007320259160473951], [-0.00012638702899660034, -0.0002052800912128002, 0.0001965916643076568], [-0.0002699117162417786, 0.000424572614835748, -0.00030131159394079646], [0.00014765916844656314, 0.0003117716047292363, 0.00026242715676036405], [-0.0002244443898706314, -2.7945802825748552e-05, 9.919610884640723e-05], [-0.00012450567656532022, -0.00013700532480115612, -0.00023998255522602588], [1.0411075938879148e-05, -0.00010392862940320954, 7.749410591610792e-05], [-3.877697447700393e-05, 3.110309897231216e-05, 6.024181524394241e-05], [-0.00012469688413709474, 2.5509980525927165e-05, -4.739651757204984e-05], [-9.942701100528273e-05, -4.440241793270248e-05, 1.130411227692054e-05], [7.418612279897877e-05, -5.34635896008122e-06, -1.8866931733603298e-05], [4.0201140350107326e-05, 3.164376968448972e-05, 0.00011296183463372172], [-0.00014922297086535056, -1.7252382751155684e-06, 4.193367510687705e-05], [0.00019512637937248807, -0.00011614512486209022, -5.218629128389448e-05], [9.197506047313896e-06, 0.00013212867992207412, -0.00020661509137849434], [-3.702733878468315e-05, -9.201604728244038e-06, 0.00020997136601758366], [1.5989155150642004e-05, 0.00011643546547874735, -5.126373707541459e-06], [-0.00010769190079643433, -6.152350161699466e-05, 7.140813886704234e-05], [7.594801746032562e-05, 5.505161470755909e-06, -0.00023561472448672336], [8.587877110256192e-05, -0.0002520388796706208, 5.6787557314689566e-05], [-3.697081004756852e-05, 2.436965325611157e-05, 4.377077208310396e-05], [-0.0003416161050823328, -0.00012093420435432816, 0.0004740132803530113], [-0.00044141207388255873, -0.00021238372947690785, -0.00047225869976824875]], "hash": "5196373622963128462236736580647598628517210308769265245930357233846700283796121852765386832119684281559378579892608215074504932271727001466378004690255919", "id": "MD_5196373622963128462236736"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000555232318036522977965 | 10005552323180365229779650044434243492974767701735983418211872940865687704111267875128529560130264392821831727675660619500308372820039371166684722938741852 | 2025-04-16T21:04:12 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -163.291545 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7827270688818725575634315 | 7827270688818725575634315394385544339963132809514008906523960588802612413629403782469854552777535253827970273722445210230414389989369007811728295854833479 | 10002753268556230473173386993404472253130440816615317861586443945731993808313707763484795779249329277729202246182757990639314376308564825111850255755134084 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.1450674686912263,
0.7779636092033836,
-0.08080471318303586
],
[
-1.1178625424625201,
-1.989341946099499,
-0.1522052587599569
],
[
-1.606758659639528,
-0.8918600652250617,
0.7016807276606312
],
[
-0.22593345754100036,
-1.4365660502701172,
0.82842680010... | [
false,
false,
false
] | C11H16OSi | C11H16OSi | A16B11CD | [
"C",
"H",
"O",
"Si"
] | [
0.3793103448275862,
0.5517241379310345,
0.034482758620689655,
0.034482758620689655
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29 | 4 | 0 | [
0,
0,
0
] | [
"59609127"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3836/MD_9651543361348191198983836.json | null | {"nuclear-gradients": [[-0.00010921574632149902, 0.0004895296090290181, -0.00010742143880491841], [-0.00026491227867823935, 0.00013274832204294455, 0.00021226196295892128], [0.00015646904669511263, -0.0006605809316577332, -0.00010804293231710555], [0.00012723286824930732, 0.00019450659329500438, 0.0001404419898779614], [-4.721263008402548e-05, -0.00012281449884246374, 0.00013629240682930079], [0.00011124898001732855, 4.1887953333594576e-05, 9.415068769986217e-05], [-9.824110925761248e-05, 2.5983720296969055e-05, -0.000105649065240176], [-0.0001353124162260982, -2.6806366641495146e-05, -0.00013806726386759698], [5.025923541819874e-05, 1.9163531429629113e-05, -0.0001650118033006463], [9.706608335752826e-05, -4.202545253378794e-05, 3.968986304889063e-05], [3.458239766556076e-05, 7.154478350669846e-05, 1.0873221721741946e-05], [-3.5990817161467635e-05, 8.487527123572545e-05, -2.5434094757284658e-05], [4.0016972399122463e-05, -4.4640497416257244e-05, -6.216570439730458e-06], [0.00014921684282156916, -0.00017154677154414906, -0.00014798596032534377], [1.2371305135172354e-05, 3.880016584212631e-05, -5.284039303130636e-06], [-2.079739274182129e-05, 7.1632936280703985e-06, -4.219643180650796e-05], [-5.178938277208297e-05, 1.1252650229780165e-05, -2.2660215245731215e-05], [-9.522480404203772e-05, -4.788213544679866e-06, -1.5164597224116997e-05], [4.928858513848012e-05, -9.965372377286535e-06, 6.737381109705052e-05], [4.9154548150447596e-05, 4.587082674757049e-05, 6.282467123876776e-05], [5.771257166989192e-06, 5.019983610687396e-06, -1.618681309434402e-05], [0.00010130671864459812, 7.271675828703927e-05, -1.1932258964108987e-05], [2.236990060826157e-05, -3.247904456328785e-05, -1.5489355857063726e-05], [-1.8864923171025882e-05, -3.877554873825786e-05, 6.110334688623317e-05], [-4.017688939208839e-05, -6.687566851541954e-06, 9.25991625716856e-05], [-1.17054810280881e-05, -1.8036209214057057e-05, -3.803873572362443e-05], [-2.6149083675129894e-05, -9.225918849129478e-06, 3.7420857236424265e-05], [-9.09109776245897e-06, -2.4668347958516324e-05, -1.481375940525408e-05], [-4.167068915400127e-05, -2.802272178221404e-05, 3.0563354509844595e-05]], "hash": "9651543361348191198983836373526493196171575708437796408994404912243022456581402153087364812132957662239829106559544406092995626478592167572604089581877671", "id": "MD_9651543361348191198983836"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000579690973633501718583 | 10005796909736335017185833665717306787832132013971963156662103145921233330569966193815185460057479272062579854954252732279181132482614060198735971557832995 | 2025-04-16T19:57:32 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -169.925688 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5368272568307645462716753 | 5368272568307645462716753319435634803359891308125965065056910188095653689271227945949940206267712434641903115220199871910925380369436891168420116158096707 | 3389049910887830599652652799946156703815051547995698180992073184718536068911227385837776463075577837978148856498907954331269114988751230238396323849546097 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.4014967854340368,
0.12235818356193624,
0.19885501429812613
],
[
2.6491618811952824,
-0.07317855462171201,
0.8529626121999506
],
[
-0.5794093598128685,
-0.041809220654306437,
-0.21663899035971376
],
[
0.11495985969126243,
-1.3575872380816671,
0.0830003... | [
false,
false,
false
] | C10H20OSi | C10H20OSi | A20B10CD | [
"C",
"H",
"O",
"Si"
] | [
0.3125,
0.625,
0.03125,
0.03125
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 32 | 4 | 0 | [
0,
0,
0
] | [
"99771404"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5969/MD_1264387842035594605985969.json | null | {"nuclear-gradients": [[0.0006286696333591294, -0.002111928557353244, -0.000380795215995342], [0.0014464169070848147, 0.0003703384661510645, -0.004108153482402009], [-0.0058762818671586345, 2.869230643295158e-05, 0.0027882233383177833], [-0.003446123279874174, 0.00015379564215531167, 0.0019111082307029172], [0.0022084043203190714, 0.002173047638318028, -0.0016826231953427145], [-7.232927807425594e-05, 0.0009057995801912111, 0.0017549104448981948], [0.0039787933925552865, 0.0006981321249803689, -0.0008142391254682059], [-0.0014166908448333799, 0.0018345429442133926, -0.0019824369414159163], [0.002849831914459338, 0.001755199376726785, 0.002743372917151022], [0.0013943771482976316, -0.0036558029931397515, -0.0005932770769862398], [0.0007723604531855203, 0.002081191972913409, -0.003189393673319798], [0.0013475062990875445, 0.0007017243408251767, -0.0007752944653320475], [0.00014754254835731015, 9.54743451059639e-05, -0.001801388498751169], [0.0014602441707028684, 0.0016994034620161612, -0.0008562798926059435], [-0.0012778472640347894, 0.0010025875674914407, 0.00011020584380892816], [0.00043260854366183, -0.0009712073077228304, 0.0019920082743118714], [-0.002840416162898231, -0.00055348785958976, 0.0005660430449504012], [-0.001972026007715082, -0.00022417817902070105, 0.0019440498804857449], [-0.0027273675197462084, -0.0022914387741437797, -0.0002885657025933176], [0.0013910491598659231, -0.002057055100391394, -5.3210279483730295e-05], [-0.0001156860536232804, 0.0019494704701706915, 0.0009641852215437872], [-0.00036293148531753056, -0.0008730073438606129, 0.001898145284767599], [0.0021739111256994233, 0.0001174340483403336, -0.0001775010344992099], [-0.00018399937338356835, -0.001706849140193672, 0.0013350669134955472], [-0.001059120036925801, -0.001072858484972432, -0.0012886080367614555], [0.001889031432638389, -0.00022518805217333686, -0.000324488547932904], [-0.0009131409350534144, -0.00018657154986030227, -0.0018837526717193926], [-0.00041884716051728194, 0.002081638818647362, -0.0002177377298261025], [0.001968177062145875, -4.112541119925661e-05, -0.0005625994721387476], [0.0009971034630160557, 0.0006605928295510608, -0.001081124444153739], [-0.00017767428229917243, -0.002714076785568617, 0.0019078220446821321], [-0.0022255460229812065, 0.00037570960495897783, 0.002146328047612058]], "hash": "12643878420355946059859699474179486002456078351062342603726368365088908484319087665793344369626976647800593276272129292162873231368093574018063996708437601", "id": "MD_1264387842035594605985969"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000651513302033283211812 | 10006515133020332832118125802459859683765838322441825301627151862865977008728451429526096064840270861408784845869673991274126484910432412392460506623162452 | 2025-04-16T21:27:46 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -129.553098 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9421844316088055968078990 | 9421844316088055968078990880032463610527399338051752897955152890165432465702914031192556740567886176993482246062913546664325229954000913274877341274938696 | 7038998805055733248692787108421258139949708472036337480142553471717451782083910593411054404649068440350499433761037104284933545543911205330889997136063040 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.15608348749131906,
1.021069021313017,
0.3639825635960179
],
[
1.1365575739013696,
0.008401467155697579,
-0.578211862902776
],
[
-1.4585685258062515,
0.7958529622495508,
-0.06490455535673101
],
[
0.5047383226488414,
2.819232325642613,
-0.020889965486103... | [
false,
false,
false
] | C7H14O2Si | C7H14O2Si | A14B7C2D | [
"C",
"H",
"O",
"Si"
] | [
0.2916666666666667,
0.5833333333333334,
0.08333333333333333,
0.041666666666666664
] | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"123826370"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5073/MD_9783270757742470678735073.json | null | {"nuclear-gradients": [[-7.078847472083527e-05, -0.0009636877688464064, 0.0009424760336080974], [0.0014148356179005128, 0.0010090532725038968, 0.0001040771170946004], [-0.0008771101168536629, -0.001248553379827592, 0.0008879536600496446], [0.000461330051811014, -9.462051671767116e-05, 0.0003868228838855187], [-0.0011982162886219486, -6.291774970439109e-05, -4.219690960542175e-06], [0.0008741002756945243, 0.0013866272578791394, -0.00038812365324845705], [-0.0006152946204941134, 8.348370282419835e-05, 0.0005750166740366438], [0.00023585843592338152, 6.383148919411541e-05, -2.2136541503679617e-06], [5.526344275309582e-05, -0.00047418591506805325, -0.00036096652216384764], [-0.00029903530062893886, -0.00014309108591345092, 0.0005179661895661921], [-0.0005883412143715969, 0.0001643932012304737, -0.0010037147110017032], [-6.727103527100789e-05, 0.00018963152872849117, -0.00022341290263539957], [-0.00010801379537168259, -8.716726681183218e-05, -0.0001949721281388259], [-6.892264249500215e-05, 0.0002211074171415139, -0.00027880192491933477], [0.0003780169096678225, 5.327497943173022e-05, -4.265688990751917e-06], [0.0003677808781830807, -6.425213233498361e-05, -0.00040744667647133555], [5.420121273027139e-05, -0.0002007275157392565, 3.931593479720102e-05], [-6.596856482438148e-05, -2.3148419162309784e-05, -7.50612391878318e-05], [-0.0002049112095082324, -3.149704950224226e-05, 7.962786532927587e-06], [-7.019593035970346e-05, 1.7006991990684823e-05, -2.974887780999538e-05], [0.00017001130046555155, 0.0001992972104686458, 7.723303250052e-05], [0.0001873297647629471, 0.00020182241646604448, -7.203363316830104e-05], [-0.0002300932436944868, -0.0001901358899070863, -0.0003134111323754455], [0.00026543454732339135, -5.5447783236587105e-06, -0.00018043187684920546]], "hash": "978327075774247067873507324507281870535710726553932662392003825333230501181352719599851267484415506753615291071507862314742371796302153347735298075818105", "id": "MD_9783270757742470678735073"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000602893074723067669013 | 10006028930747230676690139312386298899579810480948145621023678724774137222717479508299282684948686487879702814663599337564539096672388416702167570371774660 | 2025-04-16T17:32:22 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -154.41655 | [] | [] | null | null | null | null | null | null | null | null | null | CO_5874726311858809433725749 | 5874726311858809433725749908318310083075564003802900580156075891951069264100704073648179494454118497229646598688743043767071522908486801064715424904356054 | 6872586429569915177582388373621633560282237534310759731338383552233073919377832428118036968394069366942998390512223581620103073924333229951596711977767816 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.1047850643112826,
-0.5265216635271421,
0.157661697095589
],
[
3.3743679394398076,
-0.5070375883046209,
0.5715803222233996
],
[
-0.7723709802392483,
0.7956902910892488,
0.5126341914544151
],
[
0.6873891358128688,
0.3994585142121604,
0.6926854317695625
... | [
false,
false,
false
] | C9H18OSi | C9H18OSi | A18B9CD | [
"C",
"H",
"O",
"Si"
] | [
0.3103448275862069,
0.6206896551724138,
0.034482758620689655,
0.034482758620689655
] | [
14,
8,
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
] | 29 | 4 | 0 | [
0,
0,
0
] | [
"12712110"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3088/MD_6157311860456132226783088.json | null | {"nuclear-gradients": [[0.0003914324384205394, 0.00018255873363715784, 0.0010106809208377113], [0.0002529837059891809, -4.510237196871474e-06, 0.0005181237093905566], [0.0002009582440033126, -0.0004404672522434061, -0.0001438499609902917], [-0.00041651770132517175, -0.00015197170846906552, 0.0002929071873245832], [-1.5260975150279786e-05, -0.0005016556681116573, -0.0008184402665930537], [-0.0003874455251570787, 0.0003175477532960092, 9.659913666104153e-05], [7.237231394927427e-05, 0.0001436426400230163, -0.0002534472608695253], [-0.00032472806528026447, -0.0006330932073612836, -0.00016590733565291702], [-0.0002185406921137968, 0.000323228587764001, -9.535856139629306e-05], [0.00014010797085040597, 0.0002667832440518065, -0.00046823192974523826], [1.954416704095853e-05, -0.00011704060049193598, 5.619722649430213e-05], [0.000172302720829906, 0.0001875439986602519, -6.261539364241333e-05], [5.723203090851e-05, 0.00014110132095269853, 0.00025944065815470364], [1.4272960045398609e-05, -2.671380238285628e-05, 3.355218012200413e-05], [5.814666523913833e-05, 0.000274325446706892, 7.615358987470288e-05], [-7.399451770319338e-05, -0.00011655793892853787, -4.254482165279656e-05], [5.0662156903485244e-05, -2.1155310123777376e-05, -3.6301709421311277e-07], [0.00012293334935376454, -5.843083219027431e-05, -6.781248742914346e-05], [-0.00015484695796788296, -0.0001270174390383066, 0.00010291584413446369], [-5.0882765057905765e-05, 4.148819352716333e-05, -0.00016046379059363202], [-8.346692508923069e-06, 7.086090816954968e-05, -3.3781669979442646e-05], [-2.4986105089270478e-05, 9.619433099227015e-06, -0.00015793791342053916], [9.501329150200428e-05, 0.0002820225349648157, 7.188249242434864e-05], [-3.0601520668658433e-06, 0.00014657255706070017, -2.282755164030716e-05], [0.00012008225538473287, -6.475233624611876e-05, 3.990708245588301e-05], [4.88599857438765e-05, -0.00011877166407778654, -5.499951434025181e-05], [-4.4903120980259014e-05, -8.259162342826234e-05, -3.269128044099165e-06], [-0.00011994289217905973, 3.07673055757845e-05, -2.9449760093575085e-05], [2.655190641546362e-05, 4.666696280106658e-05, 2.2940335303431265e-05]], "hash": "6157311860456132226783088917862425995663280578746430880166479079064247587863988861951274782541204202482667909141965395983837034856060391059084470511338185", "id": "MD_6157311860456132226783088"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000687993909562489366533 | 10006879939095624893665336322801523748541389341104436498395428995183467066450227669840856680732271346484154549174058467182323502912465111098192130059793079 | 2025-04-16T20:34:36 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -155.202737 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9418111992542008858956014 | 9418111992542008858956014241763322034514341294140209779625161596104768963605070969382093169206560189863581721501448692155190146028999868672505454487320289 | 2830612234534672803937000267969054680197750700606905636575188578860622490688706005276038707563721515766864533262850235721213322927201091320045908039331067 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.0522558143723946,
0.07910693727674158,
-0.010523454893419586
],
[
-1.0938116484441625,
-0.7981246684560402,
-0.09322676926062114
],
[
-3.3477035089031184,
0.7394140635351424,
0.32218096032715166
],
[
0.5468999037067969,
-0.5783560570902571,
-0.67434961... | [
false,
false,
false
] | C7H19NOSi2 | C7H19NOSi2 | A19B7C2DE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.23333333333333334,
0.6333333333333333,
0.03333333333333333,
0.03333333333333333,
0.06666666666666667
] | [
14,
14,
8,
7,
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
] | 30 | 5 | 0 | [
0,
0,
0
] | [
"102040992"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3086/MD_3408678306710577143023086.json | null | {"nuclear-gradients": [[0.0012836707617420653, 0.0013687479654918451, 5.247347663240571e-05], [-0.0010287388437760707, -0.00032793521462926804, -2.4324132829149236e-05], [-0.000540047546690855, 0.00042065854263036807, -1.621868754472593e-05], [-0.00033556948590774, -0.0007847383997843935, -0.0011547309264684944], [-0.0007186951774677009, 0.00038314804514966416, 0.0003244908326345994], [0.00028385085153687984, -0.0006450534473010998, 0.0006151134360685362], [0.00047629507128622747, 0.0003779791091191936, -0.00019187372667958062], [-0.0006870322478964875, -0.0005445418786171888, -0.0002033275444087934], [-0.00042499695995466954, -8.624238792548487e-05, 0.0008869561647167335], [0.0010200702134973414, 0.0005102455708276134, -0.0004457615812655287], [-0.0006137269073531918, 0.0006735634989791701, 5.996746528746262e-06], [4.3701180578652394e-05, -0.0001574915527441236, 0.0005080576149380346], [-9.200020893315559e-06, -0.00020699131096512137, -0.00013897449517189648], [0.0001742865273552884, 4.717029497503923e-05, -0.0003145572461618896], [0.0003441059810891174, -8.8070457649316e-05, 0.0003110545991767108], [0.00015405165209122403, 9.777732458887842e-05, -0.00024716397761412773], [-0.00014789825241006161, -4.083976889626909e-05, -0.00016136787324924596], [5.4015875691509056e-05, 0.00014863384751368408, 0.0001112656264659124], [-0.0001843458056138928, 7.012258609566201e-05, 0.00018696714152319997], [0.00011288272376728742, -0.00017887899316501756, 4.4091145166024975e-05], [-0.0002924710612145602, -0.00011107371303238169, -0.0001401205140483771], [-0.00010219396189388543, 0.00022419112900067808, -9.875920331525846e-05], [0.0003172803204623052, -7.906736249051615e-05, -3.489757219332504e-05], [5.7977888370217223e-05, 4.453150961029286e-05, 0.00027186632501411724], [-8.691355046443989e-05, 0.00014984424532169468, -5.3673918286895064e-05], [9.035980797267194e-05, -0.00016476793015077714, -0.00024074779112564986], [0.0003200460459848246, -5.54338371522309e-05, -0.00023587166409829105], [-0.00011701595259757502, -6.966142665607403e-05, 0.00011430528190149885], [0.0004205645120539115, -0.0005234475138233478, 0.00012086059277824372], [0.00013568636065492217, -0.0004523784743211732, 0.0001488718709164656]], "hash": "3408678306710577143023086480460607593103815030610694309153182221194766471354113663975421673617495654782074921794060743920511136394983927721027196402363061", "id": "MD_3408678306710577143023086"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000663497944732382911699 | 10006634979447323829116998649548382085861604532808739756422915981941789111486367308496993643977865372250914071783917207324501949490414538299278488555724258 | 2025-04-16T21:13:40 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -130.082772 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1142889280534321677349403 | 1142889280534321677349403675317679284670217902798351353644207262117423250891498029123801027194966903692461691551834882937112796330752126089466353261080130 | 8547004855106690839515925502759683038315944868192447697287792507533947156656518340848695889711395473434235454180381161934611947205164882038207399584176877 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.7005409851576534,
-0.04005414343569602,
0.01436509072596499
],
[
-4.631938738607538,
0.5017220623883915,
0.0286092237319655
],
[
3.0896017766184785,
-1.301348215570292,
-1.3451440859902684
],
[
3.5491833336612864,
1.6114487186027293,
-0.358162078113115... | [
false,
false,
false
] | C8H14OSi | C8H14OSi | A14B8CD | [
"C",
"H",
"O",
"Si"
] | [
0.3333333333333333,
0.5833333333333334,
0.041666666666666664,
0.041666666666666664
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 4 | 0 | [
0,
0,
0
] | [
"10888132"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1120/MD_6096595811025139491421120.json | null | {"nuclear-gradients": [[0.000936088606968949, -0.00022035584545603994, -0.0001618349337995568], [-0.0002073207757485994, 0.0003349623111654084, -0.0004367219047313911], [-0.0004259103108672056, 0.00031919248531907414, 0.0003165052101567526], [-0.00044998604199856433, -0.0002550904351465718, 1.9982376715803943e-05], [-0.00035218039751556084, 0.00016165633792395283, -0.0002794227075642788], [-0.0013324086110087193, 0.0002775431151988535, 3.7599486425425035e-05], [-0.0007722649697610307, -0.00029230039870749085, -8.586405471717911e-05], [0.001517433349692802, -0.00025960564012168883, 1.9575095202999674e-05], [0.0007719464560816926, 0.0003191030863948389, -0.0004680731824732057], [-0.00037147583377769274, -0.0004528997998750861, 0.0012730053419404805], [0.00016112360748807365, 8.969834651377417e-05, 0.0001232979716348185], [-8.668219034935486e-07, -0.00012454678268342007, -5.227739750388588e-05], [-1.0940107455011062e-05, -5.390139136769454e-05, -0.0001037954066167965], [0.00012506428528313984, -0.00017968194079032778, 3.811244697094482e-05], [3.378176484002078e-05, 9.51915186256595e-05, -6.07249688295838e-05], [1.672373946200183e-05, 0.0001389623400964878, 4.583250048047535e-05], [3.937003266016651e-06, -0.0001068379866588588, 9.214897590317152e-05], [0.0001282523222943143, 4.357061390843838e-05, -0.00015085286142237715], [1.036782115017722e-06, 3.563299501896016e-05, 0.00013665133906312114], [9.546837108166122e-05, 3.1811810446976454e-05, 0.00011767214275823608], [0.00014264908434704187, 6.185837094367221e-05, -2.222164523900451e-06], [0.00012496713541308022, -1.6997403481548384e-05, -5.660262846940462e-05], [-0.00013682887115964401, -2.3705258246606057e-05, 2.568347347856246e-05], [1.710232861710001e-06, 7.673955097923688e-05, -0.0003876741500792318]], "hash": "6096595811025139491421120053545108641466955448780261721768573184449817475446190695792167964831658699726209359666477783942369065546284715386077723471941955", "id": "MD_6096595811025139491421120"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000685697870353320845668 | 10006856978703533208456682671184392759110601161399632359776096876221666193090938832008296043929869708529007241120820191836167457072098924023028966203206223 | 2025-04-16T20:58:52 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -132.265945 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1099429350062998826956522 | 10994293500629988269565222078108054568055188921465028173610717953675709312587174044346660796951715645142746272368963740652629838197862181622256907785330400 | 2816772647230196148289009938938455855819819050432439895900703740079358253993163674051396722099962741162911924064020525834720933798252034809570118828249953 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.239904123134729,
0.04269128124731083,
-0.02930098237826076
],
[
-0.8338678585100692,
-0.8207552847376708,
-0.39076492508898525
],
[
-2.3522401415048186,
1.246193876985066,
-1.2122664593296166
],
[
-3.630427706207658,
-1.2043613153492574,
-0.2061352765... | [
false,
false,
false
] | C8H12O2Si | C8H12O2Si | A12B8C2D | [
"C",
"H",
"O",
"Si"
] | [
0.34782608695652173,
0.5217391304347826,
0.08695652173913043,
0.043478260869565216
] | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 4 | 0 | [
0,
0,
0
] | [
"12770159"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8146/MD_2969335425644656559748146.json | null | {"nuclear-gradients": [[0.0013718709925310327, -0.000255819286907426, -0.00035068799322868216], [-0.0013767867880810766, 0.00019452777588722884, -0.00026969348045058984], [0.00039950812158011926, -0.00011047887900151072, 0.0006260479313400959], [-0.000494857313484182, 8.381626585294056e-05, 0.0002548593075083735], [-0.0003741252276716706, -9.461256796237912e-05, -8.782572710011138e-05], [0.0005724001801276765, 0.00016736753589619057, 0.0005800616169495821], [-7.355093075707256e-05, -4.507015630765542e-05, 3.5762365072347204e-05], [-0.0008045885942388285, 0.00010098704889700063, -0.0003421171793839745], [-0.00015899937200278359, 7.905781150294294e-05, -0.0003745129119423764], [0.0003451639410835628, 0.00020192021421675517, 1.4815757606049875e-05], [-3.59317669111799e-06, -0.00017091824615125524, 0.00021520732780476063], [3.3403479032490987e-06, -0.00022866497062021658, -1.6053073356171943e-05], [0.00015734500208913044, 0.0001443835619374512, -1.507475342211529e-05], [1.851000271720966e-06, -0.00019214458795880035, -0.00015138297389840052], [0.0001795404257291958, 0.00014205349640595633, 9.293879625598595e-05], [-5.403091952497929e-06, 4.262715537498146e-05, -1.1415429280811465e-07], [0.00012883235002198698, -5.318318017512744e-05, 6.086761306732755e-05], [2.3474370449662905e-05, 0.0001489227397597755, -3.097150606790394e-05], [0.00016425738496831003, -7.511399050824225e-05, 7.680009522522748e-05], [-0.00022490275958548394, -7.838590289151846e-05, -0.0003653811856064089], [3.1835622825023444e-05, 1.3267430509590286e-05, 1.7983601239784315e-05], [2.83228934234664e-06, -2.792797837486179e-05, -2.9200911527992326e-05], [0.0001345552255416945, 1.338871061817982e-05, 5.767143820800096e-05]], "hash": "2969335425644656559748146189157228683589657628393711006678951223538231383661650633068431652752064932056012200460800826444512168375728346896089685988248551", "id": "MD_2969335425644656559748146"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000695093962908957177235 | 10006950939629089571772359673976500449021487863007668740322671129601167237653929033049241137740767807195564052157839303720648059047261378447469813771695841 | 2025-04-17T18:16:17 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -171.626029 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3263338192525869049635694 | 32633381925258690496356947471203820179574812398228513160931977673901652159544193031506348481198804410384700988738615652782976601256259213105140746090571 | 10351034983458598571968393704459350979312748275060971901144051599962557468843019475922653961956955453924415842797624207690536854608592387634912557667833027 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
3.1215217143336917,
-0.005140345287321147,
-0.05749512138130676
],
[
1.4731051346385537,
-0.38589639783731616,
0.24410054782532695
],
[
-1.94178906994911,
1.1637963742200064,
-0.22581651942524367
],
[
-0.8614407456982132,
0.10804038844457482,
0.018504614... | [
false,
false,
false
] | C11H18OSi | C11H18OSi | A18B11CD | [
"C",
"H",
"O",
"Si"
] | [
0.3548387096774194,
0.5806451612903226,
0.03225806451612903,
0.03225806451612903
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 31 | 4 | 0 | [
0,
0,
0
] | [
"135556190"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7498/MD_2800298670064371462597498.json | null | {"nuclear-gradients": [[0.0001517141512035999, 2.1466006793368477e-05, 5.51316087523223e-05], [-0.0005052624944862417, 0.00012064033253536297, -0.00017177267657361728], [-9.668676246025672e-05, 0.00010981408679132471, -0.0002667244761942456], [0.0001376631837931709, 9.98041166683606e-05, -0.00014231297067080086], [0.00022530549649010695, 6.917384179323757e-05, -7.894218571621972e-05], [2.894047176908804e-05, 0.0001500061104618657, 5.24513720328763e-05], [-1.64878975489313e-05, -3.9155673540611035e-05, -0.0001257535028762662], [0.0003681629218063898, -0.0002676441524852658, 5.366451290566814e-05], [-5.188686473464857e-05, 0.00026939166436092284, 0.00014337222587710102], [2.4839954459318778e-05, -4.304040363539853e-06, -1.4247256832776012e-05], [-0.00013505354447339123, 0.0001431064875889618, 0.00016570627668829752], [-0.00011464744349024735, -0.00015467440381589402, 0.00021227767544950015], [2.9573638173350525e-05, -3.600685705123287e-05, -8.951495244141393e-05], [-2.050492945109723e-05, -0.0001242183269628587, 0.00013189570380671366], [-3.064921796629401e-05, 0.00012401396728284653, -0.00011990164547516755], [-0.00010206433374438378, -0.0001445525294406995, 6.555071151467294e-05], [-1.9492320983739624e-05, 0.00016237621423803578, 3.414632628342432e-05], [6.52727796105982e-05, -0.00017108367251156717, -2.5333018895060192e-05], [-0.0001153520783780607, -1.0024277310041269e-05, 5.531221523008585e-05], [9.459406358979044e-06, -7.87288202706282e-05, -0.00015563202330183665], [6.491118576567368e-05, -7.60545779007645e-05, 0.00014909407518844678], [-9.54277042318126e-05, -3.6461995401684115e-05, -1.857738873253361e-05], [4.361724366251032e-05, 9.977325606443414e-05, 0.0001444703707328803], [-0.00010092175958537885, -4.14216364314664e-05, 0.0001070961553841467], [6.684145784396422e-05, -0.00012584482169181435, 3.2909151216412194e-06], [1.2519191256024706e-05, 7.458620944089371e-05, -2.0401826855826768e-05], [0.00011569993798230713, -9.718137087942475e-05, 3.501839034932226e-05], [-9.150935837440221e-05, -4.2843844574392325e-05, -2.9498231000014867e-05], [-6.047171923791812e-05, -6.063630529556979e-05, 2.304368254958854e-05], [0.0001903950097188736, -1.5992032736298663e-05, -6.403665086269502e-05], [2.1502399252848334e-05, 8.267704464413838e-05, -0.00010887341143821354]], "hash": "2800298670064371462597498694109505273597508626947548119895500845649410964731226593016864466772023440867150348285124759550813717879024527005242947748987592", "id": "MD_2800298670064371462597498"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000622475831787164985764 | 10006224758317871649857641710516808837015750537023927496712955482813146075026273392316970092767904439979727474430451671418461418432573063932638566823721582 | 2025-04-17T18:37:27 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -140.240958 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1250568440202452820446532 | 12505684402024528204465321286339779881893851398115806450956722247781439149143544257525162590500406721041810675569366636429688491187930603942142403206199172 | 5680480547079386648067509331439678545495122555590656252847668645169181302491390145231035893830651444535395639879011055964990114992182379775118942669729523 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.432356332784886,
-0.163156439706986,
0.060291214045628254
],
[
0.9447872310350459,
0.7522130618433255,
-0.08977495051232551
],
[
-2.3573294800077877,
-1.706062138168551,
0.04404382534608131
],
[
-0.13048667510104128,
-0.14837300466411973,
0.08718453127... | [
false,
false,
false
] | C7H15NO2Si | C7H15NO2Si | A15B7C2DE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.2692307692307692,
0.5769230769230769,
0.038461538461538464,
0.07692307692307693,
0.038461538461538464
] | [
14,
8,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 26 | 5 | 0 | [
0,
0,
0
] | [
"88531791"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0141/MD_4106116403337856065070141.json | null | {"nuclear-gradients": [[0.0007484952154904119, -0.001340528241456243, 0.0006928402311967652], [-0.00028468952382374146, 0.0014710966650772663, -0.0009340853081923967], [-5.83234118408712e-05, 0.0021821666087427677, 0.0003504035185400101], [0.00035832827538184676, -0.0011697166476803097, 0.0009208869447328785], [0.0004559127211529041, -9.210885911228258e-05, -5.641913818367309e-05], [-9.315859345569992e-05, 7.683624172479889e-05, 1.7271838301000717e-05], [4.922146368246388e-05, -5.519494307608628e-05, -6.191239800742345e-05], [-0.0012648566382260104, 0.0009740586485271443, -0.0014738860507601999], [-0.00027221852122732493, -0.00035142840015972587, 0.0008698015854452098], [0.0005267021927170584, -0.001900994451145665, 0.0004628349564276675], [-0.0009658710595204278, -0.00015734964066515067, -0.0011357744355757508], [-0.00011675590708778209, -0.00024489103494456554, 9.367756576545927e-05], [7.45243031774409e-05, 0.0005209398851671824, -9.170184871926722e-05], [-0.00017239580145166316, -0.00032065162468310757, 4.231731161416438e-05], [-0.0001432029997905465, 0.00010486882334539658, -6.4922442142749045e-06], [0.00022681228584378783, 0.00014481440995864583, -0.00018080799780113084], [1.4597114492933532e-05, -5.448701363069429e-05, -0.00032582847259444975], [-0.0002565996097030298, 5.049713685372581e-05, -0.0001791304641687902], [0.0001834916861804354, 0.00025111036518561783, 0.00013818916114854336], [4.0614590399046066e-05, 8.773343449577324e-05, 0.00029366975277507143], [-8.057928437647414e-05, 3.157928812816072e-05, -0.00025179228260129884], [7.080560556205094e-05, -0.00016161723234244007, 0.00019020924054620556], [0.00027778220654333795, -8.38522156014444e-05, -3.216385892834274e-05], [0.00011183897056418418, -4.648568295939245e-05, 0.0006499817046039913], [0.000400645220847977, -0.00010811391712509906, 0.00010537066731525952], [0.00016887949846769259, 0.00019171839737572636, -9.745997866522822e-05]], "hash": "4106116403337856065070141769002815893603720255888861765345623347088967320749159511368470751628904120157601340403729317582434965203014085061409698594834164", "id": "MD_4106116403337856065070141"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000667157902012532320780 | 10006671579020125323207807770027565586387405213182116101518794102730022926397437906905810468655502070976141542152742535955861461146250952327633237996079241 | 2025-04-16T16:49:41 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -156.433552 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7794224016746401120460628 | 7794224016746401120460628101943170661808559705046332340842523977897177570233811108875025055588897368154865587032962887470500644874027337936557440358526504 | 2365117764611329690555602839771545797474489563274294073209581641853209856553853164525487842411789253222202982186062367038664969338922927995288828998751978 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9856200383189676,
-0.8934417151995416,
0.3245297295302633
],
[
-0.40472840763936596,
-0.017927890651466483,
0.9022840419627968
],
[
-1.7843076255633747,
0.8215045932663564,
-0.7898681937760487
],
[
-3.9482099932263997,
0.6780261314688998,
-1.9709543578... | [
false,
false,
false
] | C8H17NO2Si | C8H17NO2Si | A17B8C2DE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.27586206896551724,
0.5862068965517241,
0.034482758620689655,
0.06896551724137931,
0.034482758620689655
] | [
14,
8,
8,
7,
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
] | 29 | 5 | 0 | [
0,
0,
0
] | [
"153436828"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8734/MD_9985130244986545720038734.json | null | {"nuclear-gradients": [[-0.0002908105893702466, -0.0006321055780133265, 0.0005865509711650502], [0.0005573582347886635, 0.00180481147611487, -0.001711059745171522], [-0.00018557916045727345, 0.00012654601803011994, 2.184359165328947e-05], [0.0003445821751620074, 9.401192442090035e-05, 0.00016776967233248736], [-4.015898287580942e-05, 0.00012906348956125363, 0.0003550247178024032], [-2.350367439926617e-05, -2.2237386576882854e-05, -1.80787613881575e-05], [3.0811698467814694e-05, -2.4610501357533825e-06, 6.920536542760377e-06], [-2.038127696967648e-05, -2.967270793567961e-05, -3.236598230144325e-05], [0.00021900973669589118, 0.00023113465485659514, -0.00021932255005870874], [-5.266681358640785e-05, -0.00024810813145714603, -0.0001647562538371338], [-0.0002684040115534223, -0.0012852038010049615, 0.0011170329471523776], [-0.0001635030472142319, -0.000129402382264848, -0.00016900984792365598], [-9.897139240297598e-06, -1.113286361767982e-05, -1.3321173450410513e-05], [1.0506983384376838e-05, 1.8613922657030116e-05, 6.496437632851287e-06], [-9.34785690127896e-06, 1.3267550544904392e-07, 3.0312531128339488e-05], [-2.661437521156156e-06, 4.6064305400984895e-06, -1.682158864609763e-05], [1.0059097668571732e-05, 1.609754911338725e-06, -9.183587650351e-06], [-2.815010859805401e-06, -1.0137994245672271e-05, 3.426822766719571e-06], [-1.2533071987054459e-05, 4.583783592999492e-06, 2.1505824531521935e-05], [-1.996037780605325e-05, -4.4902297221598206e-06, -2.0755108000214122e-06], [1.0084057218115967e-05, -2.5853764045349586e-05, -4.2027666953432616e-07], [6.043841532225049e-05, 4.022571959054762e-06, -1.1864014990726912e-05], [-3.121739935234013e-05, -8.4640367295597e-05, 8.612434881681928e-05], [-0.00010164048113032407, 9.177964061015068e-05, -1.846336556548553e-05], [3.080198240276041e-05, 2.634297706939615e-07, 2.2095816634909785e-06], [2.189464710683488e-05, -1.5820902852382314e-05, 9.568748603371343e-07], [-4.615075571974763e-05, -1.7090910620878386e-05, -4.356039132315756e-06], [-8.361427246892462e-05, -2.974237983380406e-05, 3.359985062061676e-06], [6.929833119602957e-05, 3.6920677091566915e-05, -1.8436145524944652e-05]], "hash": "9985130244986545720038734496809624628666587004759289175613746640076447871637942706796394134249447636829472469906028513288329140241890963002336230785573220", "id": "MD_9985130244986545720038734"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000696145718378258092903 | 10006961457183782580929034312876641656855844923430984640208465275380033323722595333280161194486592108370960367333600826223929149628222460108258040821184061 | 2025-04-16T16:07:44 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -143.642764 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1203804758944745907981523 | 12038047589447459079815239908033904105725784689497693799691652749270610072273060994473690261370525893270712611232277781405992961897708421727411276083627866 | 13254644521768407792735129782014528599594195549855065380457684631746660699978535929846068802350634401357934699684026729914184682074452262769737439866864602 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
4.400782623723261,
0.5944896067941439,
-0.8699713703255978
],
[
1.739757115412681,
0.1818059067772842,
-0.3739642688964001
],
[
0.7016984357332735,
-0.27206251723933406,
1.608214427957619
],
[
-1.9019718452062966,
0.45343051169320886,
0.24205987501618484... | [
false,
false,
false
] | C8H16O2Si | C8H16O2Si | A16B8C2D | [
"C",
"H",
"O",
"Si"
] | [
0.2962962962962963,
0.5925925925925926,
0.07407407407407407,
0.037037037037037035
] | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"123829137"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4959/MD_1129396908866351229094959.json | null | {"nuclear-gradients": [[-0.0004442881536320109, 0.0004411184380022844, 0.000734023942361058], [0.00017798834587690293, 0.0016174631998288572, 0.001029280047738653], [-0.00043423511825743704, 0.0008774227025515781, 0.0003543086086788644], [0.0009528799310615508, -0.0007179473507002203, 0.0006884081138289568], [-0.0002767974187833333, 0.001409586041396112, 0.0027288111336081127], [-0.00032549370001785856, -0.0010101254067665737, -0.001640446980622637], [0.0005385271944879858, 0.0009559337833316899, -0.00042396361836863675], [0.0005453544213233811, 0.0005066289245951975, 0.0005667297221648875], [0.0006391717872616879, -0.0025935662565508997, -0.003108841033806173], [-0.00018238469737795265, -0.00030423589025373085, -0.00015856894641850936], [0.00028037690660780775, -0.0004599983301766187, 0.0008784280623756527], [7.791288425217027e-05, 0.00023750471141789685, 0.0003655409582192906], [0.00011100600791823473, -4.957013331064645e-05, 0.0008172735298242608], [-0.00013462383633437437, 0.0003258865281917725, -0.00014692062933030758], [-0.0003424987211816159, -8.762145490269915e-05, -6.753342124348088e-05], [0.00016529487894555788, 1.6862849259422967e-06, -8.481658207906227e-05], [-0.00038302842287095103, -0.0003261527206059548, -9.387158374603435e-05], [-0.00011459403519260272, 1.8381955995022036e-06, 4.238560691032048e-05], [-0.00011605465632450937, -0.00043795820812200006, -0.0005412084649205067], [-0.00010810726524939836, 0.00011024655108719399, -0.0003997112989283479], [-0.00037446427043531983, -7.540741030863659e-05, -9.82568161050366e-05], [0.0001503583131456265, -7.820089427905649e-05, 2.6702677603732377e-05], [-0.00023932078530243122, 0.00019081195790716064, -0.0005975200145763073], [0.0003669913209985266, 3.295418412518593e-05, -0.0007437381942340348], [0.00011882243821508163, -0.001061200790165545, 0.00018797082058382298], [-0.0006072080886695096, 8.581459952639056e-05, -0.0006621483461667168], [-4.158526046520853e-05, 0.0004070887436558169, 0.0003476827066481786]], "hash": "1129396908866351229094959002885670474870398727952739184293793863045585049006078797560406113156867396358234967376372995765701511027649757697395533052160502", "id": "MD_1129396908866351229094959"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000660465783712894351177 | 10006604657837128943511773127736249581212236713793291600439626222476018524038789042113069236255332365854825350132769994550158666565006111016947060552970182 | 2025-04-16T16:28:43 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -153.196149 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1151328992468778520078204 | 11513289924687785200782041700656894059976089640015448788960434083407760754611160014987948406904003227126881534878526831072003414070614368954542380658029630 | 13120115865563835056691371218021693248759393996915009502984531403922141111015459214683217188287885897933487601236661542117835765086659411750302523164108743 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.0595736739630524,
-1.065728995548378,
-0.3019866374334191
],
[
-1.7999241706654867,
0.4294480653181834,
-0.5945428164495574
],
[
1.0852052417676925,
-1.251058495981176,
1.4771417898688841
],
[
0.7435270387045334,
-0.7269393844238714,
0.413856266038910... | [
false,
false,
false
] | C8H18O2Si | C8H18O2Si | A18B8C2D | [
"C",
"H",
"O",
"Si"
] | [
0.27586206896551724,
0.6206896551724138,
0.06896551724137931,
0.034482758620689655
] | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29 | 4 | 0 | [
0,
0,
0
] | [
"23119043"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4877/MD_1172765492005560934074877.json | null | {"nuclear-gradients": [[-5.5685289479906476e-05, -8.954892416594533e-05, 8.22133822152178e-06], [0.00014520724265921621, 8.531073578527683e-05, -1.2609231306824992e-05], [-4.9692440581942794e-05, 0.00011441953305628232, 7.229718300596008e-05], [-1.427115236326074e-05, -3.292346851458123e-05, -4.1237106064918775e-05], [4.46365825652624e-05, -6.565797305429827e-05, -4.355932522399636e-05], [2.1998023091514745e-05, -2.8137557028690072e-05, -1.1186874867571357e-05], [-3.815126991132323e-07, 3.565617961339226e-05, -1.2473091515663922e-05], [1.1471955381891809e-07, -9.551711622844873e-06, -2.3522709127316844e-05], [-9.004731397655144e-05, -2.973477586826396e-05, 3.1819105987973926e-05], [-2.653716057823371e-06, -2.0751701786225525e-05, -2.1795964285495993e-07], [-3.3038366830388776e-05, -2.309102991037839e-05, 6.719349571466226e-06], [-1.576012095197689e-05, 3.0123287793556292e-05, -1.6222277890949013e-05], [-7.0335416142727514e-06, 5.264350014887156e-06, 4.094235172580443e-05], [1.5264093687483794e-05, -6.821387497634833e-06, 4.9832301954548215e-06], [-8.452933596841138e-06, -8.07423879378499e-06, -7.570556409928813e-06], [-3.869786966489947e-06, 7.512850895579647e-06, 3.5568752256706824e-06], [-1.279168331533428e-05, -8.547721306051295e-06, 4.605223679462655e-06], [1.754851198411379e-05, -7.690672454549742e-06, 1.5070959774157192e-07], [-9.762794856706137e-07, 1.4319743008869843e-05, -6.892178508244008e-06], [-5.805286349665578e-06, -5.958345961005637e-06, 1.9162927235506967e-05], [8.430077844895722e-07, 1.802878254314672e-05, -3.980611575095315e-06], [1.542959847964091e-05, 3.455817799525434e-05, -2.5428256777878197e-05], [2.6911560472905547e-05, -2.330697029477838e-05, 2.382023301128558e-05], [3.6724036350009597e-07, 3.325517204425906e-06, -1.8072261904609534e-06], [4.1716977410451794e-06, -2.555837823034137e-07, -3.4044105372571766e-07], [2.504043244942017e-06, 6.689705054226102e-07, -4.173554716453341e-06], [3.1037706423581707e-06, 6.235866298083955e-06, -7.250668349355238e-06], [-2.5555115262219955e-06, 2.730004628007366e-06, 9.421802235544598e-07], [4.9148435251687325e-06, 1.8980626991506848e-06, 1.25136153983466e-06]], "hash": "11727654920055609340748779328554869721902485574567840535134265864471567502056292630194931003058049877814121063746076648239860423981221176778886675471113844", "id": "MD_1172765492005560934074877"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000616711378003554413834 | 10006167113780035544138341540322792808540944645058461548068483193595558774887332282431514540929196008416377106219773336256868661726748428278787739106502773 | 2025-04-16T16:07:38 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -154.543202 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9362437240734676708765610 | 9362437240734676708765610622498890280565682239601912995248131056898951600679690546396060421757849180992908336570856915804493466092952761071173976887851571 | 8587718394275567176873052224780950910206123369794926515043380331540537915405386067744402797873227912936354276189558734064532081186081681281242710876036473 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4887996693732997,
0.7784150757694106,
0.0278992432634902
],
[
-3.0833672738123634,
-0.565784585309988,
1.4629254063546338
],
[
-0.9298847693232858,
0.006409313974063084,
-0.501574873587469
],
[
1.840327082278857,
-0.5776441221098386,
-0.154999533026297... | [
false,
false,
false
] | C8H19FOSi | C8FH19OSi | A19B8CDE | [
"C",
"F",
"H",
"O",
"Si"
] | [
0.26666666666666666,
0.03333333333333333,
0.6333333333333333,
0.03333333333333333,
0.03333333333333333
] | [
14,
9,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 5 | 0 | [
0,
0,
0
] | [
"123928369"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4691/MD_7639624989089439317404691.json | null | {"nuclear-gradients": [[0.00011421848215275526, 0.00021702023706640417, -0.0005894223355413488], [2.2470116500671523e-05, -1.6859492591317232e-06, 2.1329303175746937e-05], [-0.00010373271270507318, -0.0003182927462090842, 0.0007758082017570097], [-6.674461508218652e-06, 6.798844586455672e-07, 0.00010196047329719128], [-1.4678701452483703e-05, -4.163164708847946e-06, -5.878814408560281e-06], [-4.8395044677632735e-06, 2.4711821368463798e-05, -3.782161375556433e-06], [7.34223362772577e-06, -9.864193629436123e-06, -1.611527463676239e-05], [4.887658226945734e-05, -4.7323091071012115e-05, -2.903628386203384e-05], [-0.00012222669284401634, 2.3657084137510616e-05, -1.5483353533932747e-05], [-5.469492069482599e-05, 3.922786024043668e-05, -0.0003939341623449598], [1.3675394298667164e-05, -7.607832077468572e-05, -0.00023711556723260473], [1.199161403033136e-05, -8.837808437864707e-07, 1.8385484005316776e-06], [-1.2781397007884023e-06, 8.763321376058951e-06, -3.6515886259644144e-06], [-3.820889812951204e-06, -5.660557735285714e-06, 7.187713546895217e-07], [7.073816269790675e-06, -6.208449261012378e-06, -9.612085884404137e-06], [-1.5394152027241047e-06, 7.576626125627486e-06, -6.520467195389264e-07], [-1.79747028939873e-06, -7.028494597462286e-06, 1.1015531741569232e-05], [2.476379116808823e-05, -6.466776406672067e-06, 3.592647452315439e-06], [-1.6920885197958327e-05, 1.7352010696648786e-05, 2.2890740904406402e-05], [-4.978523102239002e-06, -7.287723783326016e-06, -1.627106936148294e-05], [-8.265380031733302e-07, 5.546746704552391e-06, 5.716605682832233e-06], [6.388898527836269e-06, -3.037304332042574e-06, -1.0389326391513312e-06], [1.0690447606777759e-06, 2.6539468664906083e-06, -2.4658749637404634e-06], [3.546892570022316e-05, -1.3777066844028299e-05, 1.1603364980331103e-05], [3.088399082165561e-05, 3.0387168489401053e-05, 6.739008435380234e-06], [-1.7583236107459638e-06, 1.6461837006940236e-05, -7.84809938971159e-07], [0.00015083162250750727, 0.0002959119462454885, 4.8596856975286273e-05], [-0.00010116449193618652, -0.0002164985584857607, 0.00030377801635066506], [6.223924044236033e-07, 2.2968343563544958e-05, 3.8996678141787696e-05], [-3.4745234511264324e-05, 1.1337343595360585e-05, -2.9340387580730314e-05]], "hash": "7639624989089439317404691442666076781927484889394913112793319576464991660049250043771329606780218545705972095132592656150965626203795345939671095387347843", "id": "MD_7639624989089439317404691"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000684133714096660625181 | 10006841337140966606251819238147581982335558584387523645025159357882935540075529091813483063603230642443401134083797987489908153074558322179418826896087271 | 2025-04-16T21:28:46 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -125.6347 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2020469954735021189780774 | 2020469954735021189780774675225604312111746339451897120256406183509532357346060736460529478380963593193304037797467038311128592018126978232847660777729020 | 4087983981509811642171947729277136819695225850081852125178909659343067545454474562491661030952528344158729429765653681437388622908421059140906929382016838 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.7836381111669344,
1.0987702810499225,
-0.04541019617765084
],
[
1.6057303799360176,
-0.2768284116829842,
0.47159525155450516
],
[
-3.9052645967137005,
-1.1653312657004369,
0.19272897847188955
],
[
-1.736084547889936,
-0.15636295628357394,
0.09831437890... | [
false,
false,
false
] | C6H13NO2Si | C6H13NO2Si | A13B6C2DE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.2608695652173913,
0.5652173913043478,
0.043478260869565216,
0.08695652173913043,
0.043478260869565216
] | [
14,
8,
8,
7,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 23 | 5 | 0 | [
0,
0,
0
] | [
"20533807"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8848/MD_4318024173052398651798848.json | null | {"nuclear-gradients": [[-0.00046354730272841886, -0.00032242322720930813, 0.0005354655313208618], [-0.00027469038351140234, -0.00017545758016271245, 0.00022116712138865315], [0.002069934274955481, -0.00044147159141497204, 4.54528296893266e-05], [4.993365779201793e-05, -0.0029904503793529848, 0.004822726286937911], [0.002877331476649083, 0.0020210510174499133, -0.0038832103631838547], [-0.00017259520341014726, -0.0003897136261957575, -0.0002440217814750251], [0.00038695061560850796, -0.0006206711454520775, 0.0002230711641169765], [0.00040448878473651367, -0.00024756085935335006, -0.00019444763628255937], [0.0002714215466941446, -3.125187582914135e-06, 0.0007222760378276445], [-0.003958136803390749, 0.0015920175199418756, -0.0014866126998182808], [-0.0006429982834023107, 5.728212466570126e-05, 0.00013979792912601375], [-0.00019938518267356372, -2.0606806044667263e-05, 4.769230906988063e-05], [9.470050323603553e-06, 8.317502970514334e-05, -5.42762154722668e-05], [8.315980129008557e-08, 0.00037577777216612763, -0.00015701330992938148], [0.00020418130098575566, 0.00017473171485452528, 7.288010914308633e-05], [-1.8736337282101206e-06, 7.906856157809972e-06, -0.00015584341502221998], [1.0574224787872953e-05, 0.00020729806968598798, -0.00011153956334222273], [-0.00027326203094436824, 0.0004978338238002142, 5.66465265359729e-05], [-0.00021492626647465898, 0.00021325658099338667, 0.00012896790031630712], [-2.70016723449869e-06, 8.244608741818436e-05, -0.00016558798267771627], [-8.062622664792482e-06, 1.2756998896059561e-05, -0.0001768066361699133], [-9.087630182087754e-05, 3.617617953748278e-05, -0.00020989774727735237], [1.8685089649726927e-05, -0.00015022937250366736, -0.00017688639482184095]], "hash": "4318024173052398651798848753901859304960913665464169099504268400429417561774395751863969275154518309139337863862631913286151453198237585519452359555627022", "id": "MD_4318024173052398651798848"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000761002426253283747636 | 10007610024262532837476365453211941953909508227671283409397034546588650386080210431490376229015782534901848114666560415193685796258277784020296184602357357 | 2025-04-17T18:16:17 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -113.05 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1248405629786280527616119 | 12484056297862805276161193423407322408792248371249368790205001557518368215917252218977661459232125975209775043613244885857922776878533846307120426284043294 | 2711783388785025710408400535688372079255350651794751268753521517409882888080964236366588399240658457082414029097672135060913632033689301022542500856543169 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.497892873124325,
0.6258405431669923,
-0.42624533493857847
],
[
2.5948926850704623,
0.0763217838224207,
-0.3171337179429152
],
[
-2.205151183876111,
-0.8240897767348839,
0.5352978100858378
],
[
-1.750801461109037,
2.2151314054316584,
0.5379809525833109... | [
false,
false,
false
] | C6H14OSi | C6H14OSi | A14B6CD | [
"C",
"H",
"O",
"Si"
] | [
0.2727272727272727,
0.6363636363636364,
0.045454545454545456,
0.045454545454545456
] | [
14,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 4 | 0 | [
0,
0,
0
] | [
"154311716"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2643/MD_1016586016907119958932643.json | null | {"nuclear-gradients": [[0.0065131799385281805, -0.0029569378801068513, 0.0008935343872898292], [0.003771321626090915, 0.0006665926386531829, 0.005981010715247935], [0.003186994851783511, 0.006087092145976877, -0.004023944932371317], [0.0011507583066844105, -0.00497507277492998, -0.003450822116384846], [-0.008233295077609587, 0.00112502478418445, 0.0029426895286540447], [-0.00019745986739594116, 0.0024040709164410896, 0.0007249786448931319], [-0.003985551123202892, -0.0021367537813459982, 0.002062641124379048], [-0.003842595148390885, 0.0012439515264719776, -0.004383513441168111], [0.0011490055440386113, 3.996923897039611e-05, 0.0045166841635441175], [-0.0008511405403111773, -0.0004548271480857023, -0.0025789923774994015], [0.002107753746514386, -0.0014575859368560898, -0.0011136379013252527], [-0.0010961066825696012, -0.00035475819480892306, -0.0018499697966680609], [-0.0008826089143855382, -0.0015334441141431324, 0.0008462598893155246], [0.0019461228574458112, -0.00032519076986052683, -0.0005310925320207569], [-0.004025328692961863, 0.0005911762697050451, 0.0021735350633318557], [0.000672220172123796, -0.00010185825595689435, 0.0014454550465885128], [-0.0014801444900938395, 1.575995102397101e-05, 0.0005772279211338551], [0.0007057469460551566, 0.0016032041724086416, -0.00063432309280236], [0.0009215545333402145, 0.001504351655043399, -0.003529941310729092], [0.0001943290840251781, -0.0011659170029031732, 0.0018485249414635192], [0.0011551695379065437, -0.0006202222985503826, -0.0015435839707142525], [0.0011200733923846106, 0.0008013748586686268, -0.00037271995415792095]], "hash": "10165860169071199589326434431103574109067976760336315841199235090755264961434208175937461961960220302082736461841181845084152324896949183928437942215358015", "id": "MD_1016586016907119958932643"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000706124639260688717347 | 1000706124639260688717347958164920669645110410723006066080623411063814218758654799658347394693114269934919367725415829855456873417128694675710827168523033 | 2025-04-17T17:56:16 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -88.801221 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1176239090855228609646335 | 11762390908552286096463350725993796344009705191039822456533529206708192141183505065736372762007813784388094394181195300901697499581596686679588509918888284 | 6148086794237288328864410650030186894427782161599899140289999737075564798872253736974794680889017578407820870276986813579242488334519550229629123556401542 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.6050471487918503,
0.002419406453654885,
0.18303303996254772
],
[
-0.03182985160195297,
0.3825146317986968,
-0.19736145690548354
],
[
-2.1772774723721473,
0.5683096475328335,
1.6490336686395957
],
[
-2.538724228186658,
0.7105428508929337,
-1.0061515395... | [
false,
false,
false
] | C3H8O4Si | C3H8O4Si | A8B4C3D | [
"C",
"H",
"O",
"Si"
] | [
0.1875,
0.5,
0.25,
0.0625
] | [
14,
8,
8,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 16 | 4 | 0 | [
0,
0,
0
] | [
"54379400"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2474/MD_6058670938158269654502474.json | null | {"nuclear-gradients": [[-0.00018622608913102206, 5.439806246131437e-05, -5.3917389429372124e-05], [0.00015319177848747544, 0.0001238299592622204, -1.5190742702879129e-05], [4.938557083607832e-05, -4.6978877509804815e-06, -2.5648929589449822e-05], [5.2168230469429314e-05, -6.08220055208784e-05, 3.802675888378072e-05], [-0.0002733492353392455, -0.000124704765957994, 0.00013453973397910388], [-6.205454409096987e-05, 3.601935233345354e-05, -0.00014659765283072125], [8.958551169442237e-05, 5.2100695557330454e-05, 5.0042031403851104e-05], [-3.942377779542474e-05, -1.9739667490919242e-05, 4.923916673575464e-06], [-2.2319700669926113e-05, 1.683655154528604e-05, 8.791606927446153e-06], [3.730437603958484e-05, -7.725761032329677e-05, 1.8407450546799645e-05], [-1.3710767382773661e-05, -3.8441847541727125e-06, 6.388793608242431e-07], [-1.8771705457781622e-06, 7.110324591513584e-06, 3.418510737619346e-05], [6.225284472126411e-05, -3.109623660347742e-05, 4.535623643557852e-05], [0.00013161728685374038, 2.7752869364467833e-05, -9.353100179432056e-05], [-7.316675657296795e-06, 3.9475807907296385e-06, -9.705440107936744e-06], [3.077236151044203e-05, 1.6696249540322353e-07, 9.679434867526437e-06]], "hash": "605867093815826965450247425023901577172628617621839249034650585348148103296505715155878980196284478396022117061376007885735076978042426938427678437647467", "id": "MD_6058670938158269654502474"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000787610106322418035771 | 10007876101063224180357715500629857119899207080340388408864774460234868832981802995041025621812539626255923268166939592211589924073565347036865552161594968 | 2025-04-16T17:52:39 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -178.74076 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1757596370995827266320935 | 175759637099582726632093545027510935413746940053936963011021656452680244569340484801577214927033347203655883905663145724765292667394269165944358502009684 | 1884982122361136127092939620042455361404398138388035472873359802437306249389358333610804911692100466280219663701640503390092002346013798127733245956720791 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.341390172534886,
-0.1778374979252183,
0.2806950683516501
],
[
1.2517559268884662,
0.6048281735172004,
-0.7697605688159773
],
[
-0.16656418047545488,
0.43960802882141664,
-0.7048640483365587
],
[
-0.9008888869992983,
1.4118026733818732,
0.19800392570427... | [
false,
false,
false
] | C11H20OSi | C11H20OSi | A20B11CD | [
"C",
"H",
"O",
"Si"
] | [
0.3333333333333333,
0.6060606060606061,
0.030303030303030304,
0.030303030303030304
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 33 | 4 | 0 | [
0,
0,
0
] | [
"86204527"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1060/MD_1014095654426525328561060.json | null | {"nuclear-gradients": [[-1.7183478618067913e-05, 1.5872848803342845e-05, 5.1719202257294345e-05], [2.1460421367979946e-06, -3.8386165439994706e-05, -1.9030342091423378e-05], [-8.900669059025436e-05, 0.00017215263463426218, 1.3678141941895506e-06], [0.00010522793190062145, 3.03699569225705e-05, -0.00014909095663635097], [-6.121811947479378e-06, -8.133034818329624e-05, 0.0001351572937184589], [-0.0001570416722017649, -5.800749249310848e-06, 8.560931948871404e-05], [-6.205832586851062e-06, -8.30390200122877e-05, -3.653189885971033e-06], [-3.1356726258964124e-05, 7.282432483534088e-05, 9.560407057672197e-06], [9.769757388272244e-06, -9.188114662345627e-05, -5.7585182964515614e-05], [9.997750102989562e-07, 2.451289749374822e-05, 1.7916753574936426e-05], [-2.0340621129846892e-05, -1.5565603339327542e-05, -4.963163514271708e-05], [4.644374467335818e-05, 8.600408783267116e-06, 3.560638491543068e-06], [-0.0001027237294324092, 0.00015251123810933225, -0.00011641592282645962], [-1.8841621067838583e-06, -2.4743231806449365e-05, -2.1307269378348774e-05], [2.6946479084827767e-05, 1.5956656422754438e-05, 3.903657573872238e-07], [3.660734709490214e-06, -3.027533606048073e-05, 1.6509707430590023e-05], [3.255355190025009e-05, -5.725587500743268e-05, -2.3941615673320685e-05], [2.6614277396827144e-05, 8.70298907623148e-06, -3.238570301553183e-05], [-8.499755014563452e-07, 2.004640418523587e-05, 1.6841706343780473e-05], [1.5219689688172436e-05, -3.0081721271206595e-06, 8.314635320817736e-06], [3.4943010825938095e-05, -1.1594655731691207e-06, -1.45365609592473e-05], [2.2931047360371167e-05, 2.5960236734985912e-05, 1.6617320174241663e-05], [5.375798646184028e-06, 1.0890342772259047e-05, -1.3449341085470638e-05], [-1.6048863665478842e-05, 7.152566571798388e-06, 1.638219484836291e-05], [-5.062127510589469e-06, 6.824725589754475e-06, 1.8884004081178212e-06], [2.5859091343600165e-05, -9.026472543018214e-06, 1.7058409928155897e-06], [-1.6884584258247918e-06, 1.5936050523518081e-06, 2.5010849365885953e-05], [8.86291984715769e-06, -1.7941027387736013e-05, -1.1224904523972446e-05], [-3.0594656173784015e-05, 1.4981950137728184e-06, 4.2579323608728674e-06], [-9.65923616803031e-07, 1.2693953946938006e-06, -1.4275331750439473e-05], [6.462247788852662e-05, -3.8195523498131044e-05, 1.5991961778542197e-05], [3.8377465809195925e-05, -4.067317698704023e-05, 4.1417310610207226e-05], [1.6520934156468055e-05, -3.845811255745063e-05, 5.630830175933863e-05]], "hash": "10140956544265253285610605489651285077053992931553351858581602041437602266755594326634493465989998311911938026344883023783852631143211016410395950831157729", "id": "MD_1014095654426525328561060"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000707228277088521920337 | 10007072282770885219203373393502465085012639796861036229754929453678954908365000775688957183216060650761898855458786087864762821341879107025117446089954249 | 2025-04-16T21:13:01 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -144.807463 | [] | [] | null | null | null | null | null | null | null | null | null | CO_2115614894588946374744691 | 211561489458894637474469124515489801291731362417492995331511624080639995962038672783718102270460637867231005907718911049357935687980765114914482552941940 | 3914072232389125142393609513075103014625886608862862678625547720046945736007179656898034475239240412346224730079087038250234014542891152905406145653864806 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.3645105123717407,
-0.12113497921137649,
0.10763127916352805
],
[
-2.9263021930074533,
0.5107620440256695,
0.4227709560699451
],
[
-2.08463611738244,
-1.323177889637579,
-0.631141892720521
],
[
0.5944490307701322,
0.06001579763186456,
-0.674531291957984... | [
false,
false,
false
] | C8H16O2Si | C8H16O2Si | A16B8C2D | [
"C",
"H",
"O",
"Si"
] | [
0.2962962962962963,
0.5925925925925926,
0.07407407407407407,
0.037037037037037035
] | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 27 | 4 | 0 | [
0,
0,
0
] | [
"91699252"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7314/MD_5807523582240478509007314.json | null | {"nuclear-gradients": [[0.015920246027280417, 0.0002941731050037159, 0.007557296581907592], [-0.0023148972961455757, -0.006431836004788567, -0.004224446832086069], [-0.0005410514771960216, -0.002409137333976652, 0.001714731231090986], [-0.023557568252155804, -0.0002291748215554072, -0.011848529805801178], [-0.001452717365753739, -0.001526563181021648, 0.002619025881823588], [0.0018257999888657251, -0.0021648067229171762, 0.003920155190747535], [-0.0005158154794332071, 0.0012970716997379504, -0.0006725960050492364], [0.0002219276129060859, -0.0015226471938648255, -0.0016487610736195513], [-0.0010715311862498655, -0.0008422840855403182, 0.0011229332103220428], [0.0023273422678712482, 0.010103082752144731, 0.0022226736886782603], [0.007565722263052748, 0.0015434622581820814, 0.00022761944792846817], [0.0065860357869313435, 0.00181700098553608, 0.002034360804926696], [0.0009743122996589155, -0.0010237505317679829, -0.0020181321069839982], [0.001584586420413866, 0.00044395528047306133, 0.0013880431979916156], [-0.0008641236621630272, -0.001332591037175107, -0.0016770116912019394], [0.0001315724716253105, 0.0017009549355198807, 0.0013477565045154128], [0.0013007708673088121, 0.0011669231990433873, -0.0012513465314702512], [-0.001834272518426676, 0.0008165385398741959, -0.000858605244391713], [0.00010604981786857793, -0.0022425317880218542, -0.00027373158626587204], [0.0010228635073038668, 0.00014120771465325212, -0.0020377412049785337], [-0.0019127028571389838, -8.751582931894763e-06, -0.0009974023699050969], [-0.0001025638495382284, -0.0018535445558747938, 0.0009325666045307701], [-0.0002863641356846929, 0.0009222572665737712, 0.001937932985217169], [-0.002203476929958826, 0.0001253178366667898, -0.0002808449612459954], [-0.0014911171724062134, -0.001780431339041174, -0.000834434761405468], [-0.0007874201878134941, 0.0014504110114947624, 0.000919053987946436], [-0.0006316069610225582, 0.0015456935935737408, 0.0006794348567783226]], "hash": "5807523582240478509007314257656645703004926893817773694345118263660626824895285587604316303102593993042704275134527022776496823679325169699185282851866541", "id": "MD_5807523582240478509007314"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000754641411104174384217 | 10007546414111041743842171386674090351673475204122590512727427715508039441494092868836533370984600778746039052043764122661419479787021744514626289960000611 | 2025-04-16T16:07:34 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -112.403831 | [] | [] | null | null | null | null | null | null | null | null | null | CO_7522735700840379554979583 | 7522735700840379554979583773505123822511753024130053144040586101347055796771599162679782235920079495953504960359186629728665440753726110395628402940966224 | 12152019707224537873714178262093532421959251128036931478146560642055919638450710977802547668463765699284618490744649909222941332997980196564244445292730240 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.6779049325412703,
0.8288537783785168,
0.43455602847263136
],
[
-2.747346702400696,
-2.0583147888340134,
0.054044849104304585
],
[
-2.7397985496065473,
-0.3766019156017075,
-0.04517637219743719
],
[
-1.965371035286292,
2.1767973442422384,
-0.5204913922... | [
false,
false,
false
] | C6H10O2Si2 | C3H5OSi | A5B3CD | [
"C",
"H",
"O",
"Si"
] | [
0.3,
0.5,
0.1,
0.1
] | [
14,
14,
8,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 4 | 0 | [
0,
0,
0
] | [
"154050567"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8186/MD_1067447740535287166838186.json | null | {"nuclear-gradients": [[9.938430665705391e-05, 0.0002525648440417589, -4.465736333579512e-05], [-0.00012636059409873175, -0.0004307968090170464, -4.035037645386659e-05], [-9.095929247490724e-05, 0.00040886523948698787, -0.00022308150322004124], [-0.00018839138614843944, -0.00036256538264527, 0.000281803313817985], [-4.251974391193876e-05, 0.0002971751850539783, -0.00016872534153584731], [0.00013581004692043327, 4.003624906298352e-06, 7.979192035849522e-05], [0.0001876381259871827, -0.00019100763614195106, -2.3806052598699114e-05], [1.2080468394833605e-05, -6.566742695399128e-05, -0.00010499260888399444], [-8.191272885876414e-05, 3.411581117409971e-05, 7.511565363334695e-05], [-4.897125452342437e-05, -7.936634746305765e-05, 3.455610629693253e-05], [6.676497934484491e-05, -3.3677409222191957e-05, 7.747893931761408e-05], [-4.7260109733173874e-05, 7.304825359950134e-06, 8.848810993297836e-06], [-4.706717349637805e-05, 4.3298578994623924e-05, 3.355088602011629e-05], [1.3248194830569283e-05, 4.105311306732939e-05, 8.910559611511967e-06], [7.797466479025494e-07, 3.256924274256468e-05, -8.837365757705485e-06], [9.277944679986166e-06, 1.9601974835996035e-05, -6.976317815833046e-06], [0.00011449926865269303, 0.00013252753766258772, -8.027884707466843e-05], [-6.172675213219906e-05, -5.751536819494851e-05, 2.3010559135682953e-05], [0.00012305507174558143, -7.391083862686404e-05, 0.00012327348510289906], [-2.736911848312399e-05, 2.1427240939145893e-05, -4.463445761143104e-05]], "hash": "10674477405352871668381863720086236689431244724795118903899486995236873330086897444556970223235402597629575644713199552184156610177704007320672021462477400", "id": "MD_1067447740535287166838186"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000717023898690063665459 | 10007170238986900636654592968894001084501842922687409343598609609342519760585286523390732349626830564275045021235867390997752692789318047260853954375336170 | 2025-04-16T16:49:41 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -170.058686 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1014058944406741380938054 | 1014058944406741380938054895695044129533875485084255055442718275576115772067710716431268780161342563900341438697846634328725830117477998734706383464497116 | 13009202278727656452098313807848846912924284387790692178306070466801911448991349310385106884932991360243632229300735085652819730793998614475545358834195503 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.19234388414764417,
-0.02358622740296588,
0.04515513097680672
],
[
-1.2930270501467291,
-0.14733188435798503,
0.8829521055114902
],
[
0.6007468784566288,
1.803458001516258,
-0.2641961297791371
],
[
0.04321833442275724,
-0.9959052778766561,
-1.5776745872... | [
false,
false,
false
] | C11H18OSi | C11H18OSi | A18B11CD | [
"C",
"H",
"O",
"Si"
] | [
0.3548387096774194,
0.5806451612903226,
0.03225806451612903,
0.03225806451612903
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 31 | 4 | 0 | [
0,
0,
0
] | [
"140967762"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4712/MD_7339514073514681570024712.json | null | {"nuclear-gradients": [[-0.00031388539181562207, -0.0002018002274258039, 0.00039520314011163194], [-0.0002535017511122545, -0.0003004089017313458, -9.834774435426744e-05], [0.00043013478434243257, 0.0005412981055187504, -0.00027525913063594296], [5.884706816401793e-05, -0.00036218100686645016, -0.0002495646730042861], [0.00042489066536849693, 5.051787168039219e-05, 0.0002109597800311165], [-0.0001456852302520139, -0.00015712351053375075, 0.0002601693111193559], [-0.00011535576025490572, 0.00017472843173512673, 0.0001034676058492953], [-6.477061346823076e-05, -4.510889170033547e-06, -0.0002762830895149251], [-0.000221089798523923, 9.55625751006151e-06, -5.1862032278553805e-05], [-0.00020169123068709707, 0.00011539984263586382, -8.956072060676378e-05], [1.6307203786474964e-05, 1.597407332465333e-05, -3.924635885196832e-05], [0.0004136870451573251, 0.000637264227067302, 4.075769405983147e-05], [-0.000104157756858989, 0.00014092405425218695, -0.00011958623915280748], [-0.00010878151309016903, 0.0001203133697149649, 2.6918277271782562e-05], [4.018749976151034e-05, -0.0001807730663573297, 2.744802351002172e-05], [-8.099452118539404e-05, 8.760423851106737e-05, -6.434528004431389e-05], [0.0001285995482042599, 9.439163170843359e-06, -0.00010759358393569596], [9.667503002951574e-06, 3.737014015936743e-05, 0.0001706828746876584], [-3.5992112565063956e-05, 4.596547352964318e-05, -0.0001358980346770194], [6.779750294656001e-05, -0.00013351675897057264, -5.398400335381552e-05], [-0.00017222562140244878, 9.75884207574407e-05, -3.3836831035498255e-05], [9.588889301754079e-05, -5.593874974589058e-05, 1.1201181555964558e-05], [0.00012542200530151458, 7.207624509216283e-05, -2.2808487293238508e-05], [-8.478157494158549e-06, -0.00015558963240998075, 3.106354950946064e-05], [2.2537665594666423e-05, -0.00019498395881737733, -6.304919093768362e-05], [0.00015645979677666094, 7.198383679442877e-05, 0.00016165754075371302], [-3.9569794519725456e-05, -9.342445283985035e-05, 0.0001749192521660402], [-0.00012788039239224796, 6.342167694500023e-05, -0.00011639923806749983], [-9.3588179937084e-05, -0.00016268775466504352, 0.00020077642144291404], [6.774691488255857e-05, -0.00022355706373051475, 6.411594547530619e-05], [2.9473729252357063e-05, -6.492945513531171e-05, -8.171595979981261e-05]], "hash": "7339514073514681570024712237283235980459057685599252199188598708883553071926109937444260483697056808337739299349990824854394854987584888039127656206323618", "id": "MD_7339514073514681570024712"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000798596288021715527384 | 10007985962880217155273840032467951004385618096759859928214269285848644097903793274296528853141706848523864456948495182999942942415768679384013200603867182 | 2025-04-16T20:04:32 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -129.528766 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3858175515664054382862476 | 3858175515664054382862476139330899068565070625433425663844351154022646378646812224626761534770477818370899463290309948890609133142427964931434156908630726 | 3317511492475558440633506111419205766550300711866520705713835739473506700388700356066434891519578834094446658839348886686196462998840061330950038193164997 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
2.1581617030471265,
1.6190262419947876,
-0.5072938427609491
],
[
-1.8251682614350127,
-0.95318913494721,
-0.9059261771579056
],
[
-2.7988605002641203,
0.4027433514258172,
0.7936521651238736
],
[
2.8457569462181866,
0.5564682518454939,
0.7535745264200416
... | [
false,
false,
false
] | C5H13N3O2Si | C5H13N3O2Si | A13B5C3D2E | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.20833333333333334,
0.5416666666666666,
0.125,
0.08333333333333333,
0.041666666666666664
] | [
14,
8,
8,
7,
7,
7,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 5 | 0 | [
0,
0,
0
] | [
"149729180"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8389/MD_5471098635360512956168389.json | null | {"nuclear-gradients": [[-0.00037213550157269153, 0.0008402249740469374, -0.000614471430338469], [0.00010071163506073518, -0.00010651217472168353, 0.00035200896003859204], [-0.00022567363013367147, -0.00010607097949391495, 9.154725886774943e-07], [-0.00015290590087355541, -0.0007642364313107681, 0.00018416840438499146], [0.0001569524985108178, -0.0003564093455220839, 0.00017244751825270385], [0.00010133368640416572, 0.00029577005239061273, 4.777693013211701e-05], [1.93580513343162e-05, 9.653724021710246e-05, -0.00039158906203143817], [0.0004773003928751091, 0.00014372987046842867, 0.0004617914736270585], [-2.420394500615176e-05, 0.00010431876873420319, -0.00012335414757999225], [-0.00014926701590407333, 0.000720085584581213, -0.0003174855526971708], [0.000526420956169188, 0.0003005667254534639, -0.00018245222530470818], [9.197855036851706e-05, -6.719592982159722e-05, 0.00012112832101255808], [-3.0055087900488083e-05, -4.5152278510095334e-05, 0.00013672290485803836], [1.3213107508889556e-05, 4.630764963246353e-05, -0.00016286418396637456], [7.95837132194573e-06, 2.4926523679537432e-05, 9.451044856975673e-05], [8.863552177403004e-05, -0.00020557810519653596, 2.9363854963949277e-05], [3.955135799624046e-05, -0.0002570363181585272, -0.00034445163815712915], [-0.00035795764769956147, 3.0788652318300075e-05, 0.00028517157250906844], [-3.887354385222391e-05, -0.00021941663903740652, 3.7289838477552155e-05], [6.965491761315225e-05, -9.891076941154399e-05, -3.6157804664904816e-05], [-6.488679462392576e-05, -0.00012799341709466145, 3.325406031256044e-05], [-0.00013654962346456537, -4.705287067821355e-05, 9.131724872979581e-05], [-5.597274766124262e-05, -3.893851053932386e-06, 0.00010010881562320223], [-8.458760824495631e-05, -0.0001977969315112983, 2.4850220659564427e-05]], "hash": "5471098635360512956168389788826657217189272885791164283544916862209583903715351654447338854190724967760219073466350079928950448280508492243814180926072545", "id": "MD_5471098635360512956168389"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000708350311111651332291 | 10007083503111116513322918373137976603480190857634286927370560927386324294559469994202737081881366764583631101323886813864476076548954900972875362328694895 | 2025-04-16T18:54:19 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -108.803065 | [] | [] | null | null | null | null | null | null | null | null | null | CO_9673777058705046300263195 | 9673777058705046300263195637690995120859894637704084908077377445528825333510577800471155538802758848544687504908530087129152659007352173878767859290862835 | 6791315548079314054458874268636962916622818649395410370916199179173298655325788506801508640353916605244854199790785410516672442817372989412005323463614089 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-3.89752054227834,
0.7893041601078368,
0.12150064038148
],
[
2.7317143977785094,
1.7589092705101659,
0.13630071838679608
],
[
1.585708357637143,
0.713803762175312,
-0.4615024323954981
],
[
-0.14220074948350991,
-0.9498050060438659,
-0.10620055974084919
... | [
false,
false,
false
] | C5H14OSSi | C5H14OSSi | A14B5CDE | [
"C",
"H",
"O",
"S",
"Si"
] | [
0.22727272727272727,
0.6363636363636364,
0.045454545454545456,
0.045454545454545456,
0.045454545454545456
] | [
16,
14,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 22 | 5 | 0 | [
0,
0,
0
] | [
"123340505"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9984/MD_6689185105600010001019984.json | null | {"nuclear-gradients": [[0.0032769830452776386, -0.013587669730659715, -0.004946514330118621], [-0.007928726049662256, -0.008060277128470886, -0.0023665853669159304], [0.010781083593095158, -0.007926342900794458, 0.01100713562407268], [0.0019636222356994373, -0.01051809241976416, 0.002244065967907056], [-0.0013454295447673133, 0.017099829297945332, 0.00013724952912868985], [0.0010138816127154534, 0.003957669378893488, 0.0016499060769840455], [-0.002695042018951563, 0.006492890648347066, -0.001426534412360656], [-0.001811249087490429, 0.004094768663103985, 0.0008485666264467022], [-0.0023067671937755554, 0.0022459304809228867, 0.005110519651419373], [-0.0013089465271970116, 0.0036136631238731926, -0.003221835898124363], [-0.00014537036701371708, -0.003360476663945651, -0.006365234535427165], [-0.0009859434242736336, -0.0028386222659057283, 0.0018976301186508808], [0.0015082628781611226, -0.0016094594945275057, -0.004912602474645117], [0.002081091405528206, 0.00013716409780991875, 0.004210394218808882], [-0.0030377457502307717, -0.002142699924507881, -0.002526556741071492], [0.0012486976650878919, 0.004119866212274026, -0.002218622917505631], [-0.001907254195193658, 0.0011547974213118202, 0.00510170673128763], [-0.0005025268466844379, 0.0045573252455385965, -0.003204965900299114], [-0.005966062930257918, 0.001042806836532926, -0.0011180233843639642], [0.0024450513047471626, -0.0014627586208035787, 0.004306322772894692], [0.0009228353749338861, -0.0005776534405436543, -0.006134036644346472], [0.004699554820252312, 0.0035673411833699858, 0.0019280152875778991]], "hash": "6689185105600010001019984665585362084837138961307504049395307283536848215043708896890064995839200552545392895112613406092729516848426905274877853973718793", "id": "MD_6689185105600010001019984"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000735110987935965324968 | 10007351109879359653249683918272780033803912035970476057323594373158795249697767488309634509932022291167455985394965106398831871904176889341014424250839500 | 2025-04-16T17:09:42 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -167.814242 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1060479988671711445000055 | 10604799886717114450000550500967529430962890012481834139595593033254236691914821794224939052525728516628304781068585168788617196372951759304634776402132261 | 13062263669134608260492625527062487874820525460928317744247613714632961993639000425063839665352026905897829515720178260275251426264654504549077015965161336 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.5384484242885357,
1.1403393270991495,
-0.12359179347747716
],
[
-0.8627062285460461,
1.251782938432576,
-0.08188345329109312
],
[
1.7841914311490388,
0.24984382673897412,
0.3453670560160009
],
[
-0.18411495419488857,
1.3675278765267742,
1.173100507935... | [
false,
false,
false
] | C9H20O2Si | C9H20O2Si | A20B9C2D | [
"C",
"H",
"O",
"Si"
] | [
0.28125,
0.625,
0.0625,
0.03125
] | [
14,
8,
8,
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
] | 32 | 4 | 0 | [
0,
0,
0
] | [
"101533503"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9378/MD_2530378209030349811709378.json | null | {"nuclear-gradients": [[-0.00033907577199667214, -0.007531677917949098, 0.00011984324664125238], [-0.0031157056255770974, -0.002724202300234614, 0.00479554812306912], [0.002406462834638252, 0.002731671957531657, -0.0006115166597323772], [-0.0013451282165636306, 0.0032840250354700595, 0.00020704892050846954], [0.0005902337542407142, 0.002316092817778497, 0.0033495995889583673], [0.0009252521819137365, 0.0015061759678776912, 0.0007752270560786637], [0.0018894478855949529, 0.0014272973182748974, 0.00024264752050675965], [-0.0025311283469568913, -0.0010453134857791048, 0.004119761625009754], [-0.0006697638916439612, 0.007919646332917519, -0.0015690971177781687], [-0.0006687828908980282, 4.0921296220631164e-05, 9.505266198795799e-05], [0.003961190294634839, -8.428109394511804e-05, -0.002205504356395097], [0.0004446849184292415, -0.001511814872816591, -0.000290992155404593], [0.0016275735137111574, -0.00253390704936748, -0.003979444589184764], [-6.415611865377826e-05, -0.0014548513461302601, -0.0021463180073213925], [0.00042791781946956576, 0.0012892708702295671, -0.0012275536860555348], [-0.0007629902952888123, -0.0023593580710632328, 0.001350986469797485], [-0.0006891258748403525, -0.002013988216172946, -0.0031348278387093235], [-0.001988372051698281, -0.0012597414347036648, -0.0025701417210806004], [-0.0012049025842089387, -0.002792488034414912, 0.0012058816647733594], [0.0004695677191977279, 0.0008037595557976938, -0.0017365810201448386], [0.0010553599079009702, -0.000620761736239114, 0.0015166088367490483], [-0.000295836030212586, 0.0011862724313825017, 0.0011799830964694623], [0.002196878638146953, 0.0004835178669429983, -0.00011163478319086274], [-0.00026695304961646, -0.001620199483520354, 7.420703629257375e-05], [0.0037607471010952204, 0.002993706370584092, -0.0008711624384910744], [-0.0007774876475317965, -0.0013011608418028412, 0.0010466320007007214], [-0.0012000191785609489, -0.0002129522053118719, -0.0013683292137504684], [-0.0005353176687955576, 0.0011737525811610762, 0.0006070908332070922], [-0.0025831254257866003, -0.000906266507019, 0.0011128743118018671], [-0.0014956816987689815, 0.0016109916042744666, -0.0006327192013547617], [0.0014129999852281853, -0.00033538821124157214, -0.0005782473319155561], [-0.0006347641866021403, 0.0015412508012684252, 0.001235077127957459]], "hash": "2530378209030349811709378778389037710866030747475320259520266811758882479211662127215242720440336205960074127807467410399248502678490307913941955907832463", "id": "MD_2530378209030349811709378"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000778851207046892920009 | 1000778851207046892920009893318505353278951145694463611632660451172574860628960647951500650318355514846965459956794187641963145951715255511102603112292421 | 2025-04-16T16:55:35 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -161.089486 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1306542786300803499589183 | 13065427863008034995891831088119397998529943052773224123852813057662650964087699632309540539084469113029797980676153699382956917551220436161545102745517911 | 2356755917610135026971209082871696511235278597972731848935506209832752126567203243582152839889897672600690515848885435232774238895530792639628816018676966 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.25410133926694706,
0.25580134822701717,
-0.1116005882022483
],
[
-0.3524018573698235,
1.4464076234384582,
1.0675056263969538
],
[
-1.2772067316479525,
0.6394033700404799,
-1.3857073035112497
],
[
-0.7218038043403479,
-1.4106074347499236,
0.63280333525... | [
false,
false,
false
] | C8H20O2Si | C8H20O2Si | A20B8C2D | [
"C",
"H",
"O",
"Si"
] | [
0.25806451612903225,
0.6451612903225806,
0.06451612903225806,
0.03225806451612903
] | [
14,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 31 | 4 | 0 | [
0,
0,
0
] | [
"11745164"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9656/MD_1299613971033270079759656.json | null | {"nuclear-gradients": [[-0.007805060890159681, 0.008134277735804468, 0.0021379376083543998], [0.004541136409776186, 0.010014297786984604, -0.007382981470730546], [-0.012109698794492042, -0.0013779775990649073, 0.004213576562851775], [0.009746114772101782, -0.0011534106231675951, -0.0035744678277202864], [0.007122031803993234, -0.006315450241780022, 0.0013494066292647946], [0.0006340947682761037, -0.0001995691901911634, 0.0018420349583226378], [-0.004346285645457165, -0.0012203312975132938, 0.00269161839464476], [0.0014290421432127086, 0.001168558598935143, -0.007346330521752138], [-0.0033395672150319223, 0.0002622866125807633, -0.00258811273760341], [0.000409483426048327, -0.0046833962530071615, -0.0019871017566775928], [0.00596517909851501, -0.004006164248524936, 0.006425379143262627], [-0.005128756701513906, -6.594347876233937e-05, -0.004929942098246549], [-0.003074192998357087, -0.0044423241708966546, 0.004913107552548422], [1.2642596423050479e-05, 0.0029851667835459478, 0.005711123152798747], [0.0011694750355023065, -0.00288099187585759, -0.004301187149252606], [0.002296485989108285, 0.0034724899442565844, -0.0030754156809631493], [0.001765601576980508, 0.004198503011299608, -0.002749708049551591], [0.002305278521585972, -0.0008155318175250244, 0.0031434172537173613], [-0.003210707697922873, 0.0011812278183826698, 0.0026519003622666616], [0.0014592537201342072, 0.004979796029819055, -0.0031306872176975506], [0.002424287171159071, -0.0006470436905145905, 0.003232457614676597], [0.001004273452817239, -0.003422364278655414, -0.0022946157350593327], [-0.005029630430836015, 0.0012513629138248931, -0.002560108408391939], [-0.0004091420874984155, 0.0031239111302477913, 0.003807761715038656], [-0.0017179998556911468, -0.0036122757621923026, 0.002765592239967725], [0.0007927226248161024, -0.0020946918161374845, -0.0041338287436908094], [0.0004505514067110142, -0.002331365193015827, 0.004836589754343028], [-0.004169516372942093, -0.0019987996996511438, 0.003053224949927624], [0.004270061242597003, 0.003555676469660651, -0.001964251831333192], [0.001862690072601529, -0.0037224866785773494, 0.0036536130596717727], [0.0006801528575427041, 0.0006625630796926252, -0.004410001722986901]], "hash": "12996139710332700797596560344453324420385648839199417961198730766788566888904169053851413158951540037081686550529740555262247308455501511085448223049844907", "id": "MD_1299613971033270079759656"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000724988424230339384110 | 10007249884242303393841101071607110831749205325451143329005280210580271257825809203789001874635654970918014516805482957306923881615720336941430031584772649 | 2025-04-16T21:28:46 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -102.506561 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1192900824159123600874495 | 11929008241591236008744957629893420948944711985297096012693853772396547064239773823928993349884533541884142310980343084997665545414729073966445753290849801 | 510626220466516312683476864377259405309409266182796391683547262671445530636300770587306563682420650389499641862775165100592252384126773500518653704634115 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.090953387041517,
0.14354235109370062,
-0.11392179109828703
],
[
-0.4852468201438198,
-0.13312621526133042,
-0.3670214643970852
],
[
-2.283968254344811,
0.8688661413565893,
1.3857166755003696
],
[
-2.5087865299801795,
1.141429193493738,
-1.382719407275... | [
false,
false,
false
] | C3H8O6Si | C3H8O6Si | A8B6C3D | [
"C",
"H",
"O",
"Si"
] | [
0.16666666666666666,
0.4444444444444444,
0.3333333333333333,
0.05555555555555555
] | [
14,
8,
8,
8,
8,
8,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 18 | 4 | 0 | [
0,
0,
0
] | [
"87963104"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5316/MD_4082098749809541725995316.json | null | {"nuclear-gradients": [[0.00022923875598037207, -0.0001924435700760295, 0.00018835970314089932], [-0.00026340060562573745, -0.000413434391299932, -4.191300150030353e-05], [0.0003387428779872962, -0.0004834986347241521, 5.771049191971452e-05], [-0.0007137944869197116, 0.00016797292707819114, 6.327613974927413e-05], [0.0011277778496359186, 4.833435964467881e-07, 0.0006949524292556381], [-0.0004730159759571349, 0.00023140275060009664, 0.0016353336711228004], [0.0003768980075676691, -0.00048424578006107103, 0.00010034508689769594], [-0.0003438492340002764, 2.2089795035019167e-05, -0.0006345171177762508], [0.0010822983197262045, 0.00020883962911450447, 0.0012107406728467224], [-0.0008842018688045324, 0.0002557603832825661, -0.0018416951584885367], [-0.00011103074406782093, -0.00013133293293622167, 6.59257595961575e-05], [8.358170442353027e-05, 0.00029141361225250116, 0.00019389968857660733], [-6.641823499617595e-05, -0.00018738666570002524, -0.0003340174126338782], [-8.547518158136075e-05, 0.0004369203189018405, -3.376457449907876e-05], [-8.320880107942604e-05, 0.0004300670903398255, -0.00026569397105863113], [0.00019505946891495567, 5.5283048899086216e-05, -6.712993097638271e-05], [-0.0004225253208095949, 0.00019536378904265727, -0.0005935153062530116], [1.3323469605824761e-05, -0.00040325471334530337, -0.00039829716991943636]], "hash": "4082098749809541725995316770797322358531666451668894904699394681105524993699637256165806787003295705835159433689511389059611412372192380188598847287818047", "id": "MD_4082098749809541725995316"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000704616726617827741472 | 1000704616726617827741472587420345366685326019560245549529505494045496674562851588708567276654717960836824492863937251850527317619553196031478385920711973 | 2025-04-16T17:42:42 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -155.746766 | [] | [] | null | null | null | null | null | null | null | null | null | CO_3958796357838526395654152 | 3958796357838526395654152773911728398048780085068911463321580666654930590508691898763754705475301493577212553678531365477068447547568786811353738660355918 | 7541842171116571412679497782444691149128539194330503405558103304793163458706814084605720412299470861667091636148716643430457209410094657432625884565887632 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-0.4839416946411118,
0.0033816446850123004,
-1.1742284992404772
],
[
-1.525764605838054,
-0.0027473529459589746,
0.14584016639529448
],
[
-2.987602358882347,
-0.000183888270779256,
0.10978843718160929
],
[
-3.4942949836557826,
1.2805632438118366,
-0.5748... | [
false,
false,
false
] | C10H16OSi | C10H16OSi | A16B10CD | [
"C",
"H",
"O",
"Si"
] | [
0.35714285714285715,
0.5714285714285714,
0.03571428571428571,
0.03571428571428571
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 4 | 0 | [
0,
0,
0
] | [
"101654594"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9672/MD_4836141021033753861529672.json | null | {"nuclear-gradients": [[0.0016349897644060336, 2.5511523126054245e-05, -0.00201639051335634], [-0.0018514235534322545, -7.978490098938994e-05, 0.0014380260350414932], [-0.00010305506247537907, 6.597225657605173e-05, 0.001769945834570838], [0.0021541063219833595, -0.0012431243841531682, -0.00014454358772683805], [0.0022608476019049654, 0.0012041536057370216, -0.00010647980110882687], [-0.0008686952783504758, 7.699660377200032e-06, -0.0024260089396980307], [-0.0020470745327321477, -4.932151992343323e-05, -0.000861469835993305], [-0.0016170180699481384, 0.0002591005776971047, -0.0008296800863273857], [-0.0016308814376406787, -0.0002473353709549371, -0.0007779236579743357], [0.00088139236661763, -0.0005588012229929465, 0.0002820294184649469], [0.000886238771311828, 0.0005731978666164273, 0.00027318118956926534], [0.0004715903106278703, -6.773044436702958e-06, 0.00032341861452217643], [-9.070263290142144e-05, 0.0006301554641681753, 2.4642629204134147e-05], [-0.0011643169197156618, 0.00032082358078693366, -4.993859205219139e-05], [1.8663434583423563e-05, 0.00020929055746907434, -0.0006576262672042025], [-9.088674699733905e-05, -0.0006286302255694855, 1.1786940589008304e-05], [-0.0011665609262638513, -0.00030803612667822415, -5.559664654399212e-05], [1.9886737471205826e-05, -0.00018804562708412317, -0.0006483484843677481], [0.00015634747259181978, 0.00022353876491314076, 0.0005726089240679115], [0.0005849801196786484, -6.024339493819018e-06, 3.89748383751285e-05], [0.00016442895275672903, -0.0002076608693552858, 0.0005664832449969105], [0.0001928331104991891, 0.0017663363780248506, 0.0013923889626157762], [0.00020202191836990788, -0.0017700265731029011, 0.0013921720902210575], [0.00048500758987684125, 6.95948346075518e-05, 0.0002457371798394884], [0.0004903981066463294, -5.935063439685399e-05, 0.00024093855882699927], [9.101903254087015e-05, 0.0001432241294792305, 6.55189392192083e-05], [9.381390119667171e-05, -0.0001455858313807266, 6.403502044910676e-05], [-0.00015795035260597783, -9.852906681882685e-08, -0.0001278820082202529]], "hash": "4836141021033753861529672063419728276956890548485148182495876492293505483327395256006807501494765297189115384053464765718006266620225729081569252110399493", "id": "MD_4836141021033753861529672"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000758053201294078466659 | 10007580532012940784666598199908309858398888967283365020398476481542691141221775554513386529406364046330521960364745215773966694744500045926889898763685639 | 2025-04-16T16:23:01 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -133.340361 | [] | [] | null | null | null | null | null | null | null | null | null | CO_8759194533300620240527462 | 8759194533300620240527462528853838413553322838320745655571937882069686161042371567725436447415691991416402477644390743561503436018761887056925526192579646 | 3540413381870903310604480170733934657766287282675178778549246966806760741402368629432398008239119279007700385777278199768730357564463621501168910189341996 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
1.412790193808422,
-0.3534409386176985,
-0.11988738337611744
],
[
0.3466360353385171,
1.8426774250915927,
1.108238601585748
],
[
-1.6343120752081322,
1.6032081869960437,
-0.6911134751505942
],
[
-0.1247005698960929,
0.5130182138920667,
0.8063000162510564... | [
false,
false,
false
] | C7H15NOSi | C7H15NOSi | A15B7CDE | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.28,
0.6,
0.04,
0.04,
0.04
] | [
14,
8,
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 25 | 5 | 0 | [
0,
0,
0
] | [
"140783103"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9375/MD_8797075848362202692479375.json | null | {"nuclear-gradients": [[0.0033291135825057766, 0.0012417670144143703, -0.001239675989042954], [0.003716897196492563, -0.000323024855475745, -0.0012348020660298226], [-0.0012418828524157193, 0.00044782645540813597, 0.00180282724163663], [-0.0090565084186017, 0.0028080999229401138, 0.004273835443962139], [-0.0026617092263044287, -0.0027916753838628265, -0.0004104199150833202], [0.0007301025259526055, 0.0002951668731791366, 0.0029112043330531538], [6.547465506253726e-05, 0.0019159997090236697, -0.0023653369371068864], [-0.0013693762564637997, -0.001406937303443121, -0.0034960308518512326], [0.005233027472072153, 0.0023073171447374934, 0.0066111122148476715], [-0.001631689872384345, 0.0018237637595396137, -0.002817471367505664], [0.0016417396125365945, -0.002105557297030202, -0.00011093639612679517], [-0.00043582360925891546, -0.001714982142855633, 0.000809648954811877], [-0.0014146085089925117, -0.0008182056164111294, -0.0011588702325100004], [0.001625717965274162, -0.0007672785239801178, -0.0009946328325512025], [0.0003546734308677576, -0.0009214297020440475, 0.0012616944302112504], [0.0018003531500144446, -0.0009622008435643055, -0.0004511209225117426], [0.0003249438888273372, 0.000988388422770042, 0.00039278773520858023], [-0.000881932456287305, 0.0007459939430105493, -0.0006009427335870732], [-9.106689201904055e-05, 0.0014020358283164888, 0.0001472366024534633], [0.0016544870128079561, -0.0007049083882944696, -0.0003879641198191509], [-0.00030420258611860065, 0.001466924710996043, 0.001455122067771168], [-0.0016990822805501953, 0.0007202730453256246, -0.002099063208788164], [-0.0006691456894196447, -0.002297392934914961, -0.0032313516204724663], [3.3286796429414734e-05, -0.0011691256245637818, -0.00017287217102651803], [0.0009472113599729042, -0.00018083821322093974, 0.001106022340057058]], "hash": "8797075848362202692479375841232616464190604487358652123755353043387033138651031234703271999288869789341130766405922182254570920566324379726690196559835671", "id": "MD_8797075848362202692479375"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000704673777396028364045 | 10007046737773960283640450909258773740612616172440793868504113787337803882612408376717327265971915798119584308476151721851345508044759174377521336178343797 | 2025-04-16T21:21:56 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -163.923981 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1073942701904513002176991 | 10739427019045130021769916437720653791711571756370450109156266395593118843652830268934227486122628418323303489869845211260585542183498190386787830877420978 | 3432404035610636171691618985198550973407637066060443526478184725347657889005130155795504369692181962783208682525018034459051797835137239600164344012293476 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-2.245343466570906,
-0.35766730117141426,
0.19372932957604194
],
[
-0.6952231003074091,
1.876810607803,
-0.42888437778914573
],
[
-0.7840118136434447,
0.45590532698018116,
-0.8133545409115245
],
[
0.5771257885176493,
-0.10551670224482201,
-0.526557982607... | [
false,
false,
false
] | C11H16OSi | C11H16OSi | A16B11CD | [
"C",
"H",
"O",
"Si"
] | [
0.3793103448275862,
0.5517241379310345,
0.034482758620689655,
0.034482758620689655
] | [
14,
8,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 29 | 4 | 0 | [
0,
0,
0
] | [
"101240373"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2737/MD_6064387911199125144012737.json | null | {"nuclear-gradients": [[-0.0009644089258116318, -0.0004625853191261081, 0.0005538216529005141], [0.0008896952065115991, 4.802144439194821e-05, 0.00014305934761997598], [0.0016717161217399724, 0.000464054142682845, -0.0017346381547177264], [0.00033996940606217593, 0.00022765632319128191, 0.0002930047550693646], [0.0003225536804542289, 9.360107705591062e-05, 0.000623666384155423], [7.661621640618711e-06, -0.0006578833849168668, -0.00018505162762865617], [-0.0003670936210210613, 0.0003816156978151743, -0.00013396716195735944], [0.0003277275900566435, -0.0006603176858919617, -0.000342976933678997], [-0.0006457304935286596, 0.00017303709283912453, -0.0003859078407038216], [-0.0004617210792825486, 5.925317261518278e-06, 0.0005420440828630994], [-0.0005517068309848869, 0.00012434426397364638, 0.0003066226860697899], [0.0001770004881349601, 0.0002583944547749705, -0.0002580614005856896], [-0.00013691270520780032, -0.00015769728342596238, 0.00010718188177259146], [-9.004450153111199e-05, 0.0001904437053117361, 0.0005165200613756942], [4.764904091175167e-05, -9.228915542582223e-05, 0.0001319135221765222], [-8.718812647762317e-05, -1.1648380058585261e-05, -4.2436454360925875e-05], [-8.538261232557463e-05, 0.00015324768145640012, -4.0625220636762954e-05], [-0.00010658281827068861, -8.327799743884335e-05, -4.696421686673693e-06], [-1.686522089311954e-05, -0.00020506289308369797, 1.6592240866357648e-05], [-8.90225711215345e-05, 2.3725765397395584e-05, 4.612153298556212e-05], [3.104831344306978e-06, -8.610941056924485e-05, -5.8279937775350675e-05], [-5.636964695471399e-05, -0.00013483866026739585, 5.058300781445557e-05], [3.021479789523532e-05, 9.220247345866946e-05, 9.10246731042341e-05], [2.3082551195296942e-05, -4.92493062273819e-05, 0.00011778075477681365], [-1.2893397418582135e-05, -5.9385960484360525e-05, 4.859542806998086e-05], [6.436639116423865e-05, 0.00020721666729564886, -4.649447220200956e-05], [-3.499582797765821e-05, -3.69989912760167e-05, -0.00022043191673971492], [-7.705454530625668e-05, 0.00010103155264806935, -3.6023166156462304e-05], [-0.00012076880299757563, 0.00015282676863790788, -9.894130279022876e-05]], "hash": "606438791119912514401273705343222154708361284536616167301049088189694682915814246643189151630279250005123640423774477899682897006532477412105824093910102", "id": "MD_6064387911199125144012737"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000754569632255659154803 | 10007545696322556591548038580938684032360408114182798484876505428310376843664596212177377572174074555845321411287154980325920633269281561181338426357881638 | 2025-04-16T17:16:57 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -112.922605 | [] | [] | null | null | null | null | null | null | null | null | null | CO_6368361562429331483939792 | 6368361562429331483939792828900871819414952560148872736181899735933646410855694059100667826764049016963599464565327041070334045545387991844110680531163932 | 12782782157322244843958398517285809041226839366411718617118008749087410743125787887303306242332717807907276237680304015639805862510004743547810251326874154 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
-1.006802108728445,
-2.032971381835968,
-0.10039218776087604
],
[
0.35681388306374007,
-1.1991770859838045,
0.4218070201402139
],
[
3.04551115675258,
0.9079121105975667,
-0.6798105246427276
],
[
2.9055908852992607,
-0.46358465653567166,
1.151252327856988... | [
false,
false,
false
] | C4H9N3O3Si | C4H9N3O3Si | A9B4C3D3E | [
"C",
"H",
"N",
"O",
"Si"
] | [
0.2,
0.45,
0.15,
0.15,
0.05
] | [
14,
8,
8,
8,
7,
7,
7,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20 | 5 | 0 | [
0,
0,
0
] | [
"151152344"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5365/MD_2105723635443978875925365.json | null | {"nuclear-gradients": [[-4.980836119161615e-05, -2.6797331675453603e-05, -1.2874553067057869e-05], [7.155297632860033e-05, 8.148401819209298e-05, 1.6041045782455132e-05], [-3.130139962549104e-05, 2.6570239404615216e-05, -3.3432388668211753e-06], [1.4763143998608834e-06, -1.1921708139973272e-05, 3.4032160867932435e-05], [-4.515189208584523e-05, -9.67719565956365e-05, 1.382425952251262e-05], [-4.925273214812172e-05, 0.00017072701349723653, 0.0001857728957944254], [2.5420913044856556e-05, -5.033828822758777e-05, -0.00011903575602115523], [8.623161566395735e-05, 5.486907304702309e-06, -0.00011462104807422129], [-8.284220884703827e-05, -0.00011963148773023542, 1.6372787919645627e-05], [3.772417082867768e-05, -2.6648262044888826e-05, -3.2648046578170455e-05], [5.080885532306217e-05, 1.139525230087895e-05, -1.166369706215515e-05], [1.373095521059424e-05, 2.7588905658307518e-05, -5.844319553506606e-05], [1.2078073901240035e-05, 1.9139694070180162e-05, 4.661432168675012e-05], [-1.453403876975056e-05, -2.8190239368605374e-05, 1.6761492598677947e-05], [-1.4181421183047444e-05, -1.8193699072995008e-05, 1.1614493155586487e-05], [2.5824219954969388e-05, 3.0933137170793663e-06, 1.9615138051607548e-06], [-1.1578401455703719e-05, 4.4722575560556385e-05, 2.404883834432197e-06], [-1.1369927595065335e-05, -2.431950766101644e-05, 3.425685341583556e-05], [-1.1482226470792734e-05, 8.404110659262845e-06, -2.0300926588251383e-05], [-3.3454852833464696e-06, 4.2004501514799415e-06, -6.726246590515657e-06]], "hash": "2105723635443978875925365908768733880424290588583963410554998919156524363900482839118958950564352945594015878052248350795562087488813276310881805255206162", "id": "MD_2105723635443978875925365"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000827643824974123157755 | 10008276438249741231577556522682209444588146746386163344764391484547917080749669384079093267559935545694555661721448611923440588503287503412219305185439603 | 2025-04-16T20:57:06 | DS_0x8ozlt9g3y5_0 | 1 | ADF | DFT-revPBE | -160.082833 | [] | [] | null | null | null | null | null | null | null | null | null | CO_1611512049102746269732273 | 1611512049102746269732273567889207301167135486939473548974594908949376085620428748721365411332813792144454601381259930407311321546670156127895883717136762 | 9134758971786430854519723081435286852733831036865162793577770773279243324186182598539992443385538167051131868117665731366682769729921661668083274028424981 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.9647563030528649,
0.04951039546754258,
0.02096959590578453
],
[
1.2825185272345891,
1.48634632770651,
0.8120745398524382
],
[
1.9902626316861811,
-0.039264973441890796,
-1.2939721955194163
],
[
1.2672763832607226,
-1.146235628656117,
1.1645200689268431... | [
false,
false,
false
] | C8H18O3Si | C8H18O3Si | A18B8C3D | [
"C",
"H",
"O",
"Si"
] | [
0.26666666666666666,
0.6,
0.1,
0.03333333333333333
] | [
14,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 0 | [
0,
0,
0
] | [
"87283043"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6782/MD_6476415855330679668136782.json | null | {"nuclear-gradients": [[-0.0015209651772131773, -0.0009909623500127646, -0.0004019889926108966], [0.001096588789021891, 0.00015561218416233543, -7.432141499277668e-05], [-0.0004548717816709137, 0.00026739489289440496, -0.0006551707704085507], [0.000690586201841592, 0.0006282491134426316, 0.0005147748798014762], [0.0005499577655488284, 0.00017483157103940605, 0.0006058449457389634], [0.00048676396480306294, -0.0008533913939295713, 0.0007650016305197344], [0.0001306116039990576, 0.00025310013085290693, 0.0003439792262059409], [-0.0004119641024954654, 0.0008054484153537324, -0.0004195817918883042], [-0.00045765597558419373, 0.00011350898977651838, -0.000136790415300792], [-0.0005737800960201691, -0.0001898515326507808, 3.929504697475236e-05], [-0.00016146918231013348, 0.0003291298512695758, 0.0002525394672409819], [0.00045833284752052066, -4.287443834148863e-05, -0.0011380431024892084], [-0.0002533837308440169, -0.0001221604431706453, -0.0006487730062240193], [0.0005239360522847173, 0.00012695373763850723, 0.0007267253497861068], [-0.00032817345142415084, 0.00026533285970531796, -0.00021031763909558438], [5.812392561343674e-05, 0.00018408819012457356, 0.00016396847303036096], [-0.00048709713394485437, -0.00021545578410641514, -0.00028976290196217687], [0.00031183131514845853, 0.0001061688160254858, -0.00036785556555883354], [0.00016458120823860327, -0.0003278077695552011, -0.0003882539871176338], [0.00022637604466961092, 0.0005622873971437162, 0.0001096643495282476], [0.0001424665733380397, -0.0003726684111199899, 0.0003111687206135017], [-0.00048555816732008956, -0.00014718069660695876, 0.0001929501435973175], [0.00037967988462239135, 0.00033071453103761267, 0.00029595892334971757], [0.0002696090790923108, -0.00019672784574668097, 0.000340358920862233], [0.00026391547169811566, 2.171520907477563e-05, -0.0005620110548664271], [-0.00031202868143990494, -0.00031693823965683047, -0.0003268434616272264], [5.410715383078859e-05, -0.0002660293032831743, 0.0004947930681278347], [9.867778864190944e-05, -0.0001801554309191267, -0.00037737313154440413], [-0.0005170959188173228, -0.0005148229621773036, 0.0008360293810737993], [5.78977291710567e-05, 0.00041249071173543107, 4.034709235865579e-06]], "hash": "6476415855330679668136782448927225952887057145476109649173783423804616297194194149227751028754496127827888408035801510520519350814695247283697889157095779", "id": "MD_6476415855330679668136782"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |