{
 "complex": "Ir[(C6H4)2PPh2]3 D3",
 "formula": "Ir1P3C72H54",
 "chrg": 0,
 "uhf": 0,
 "method": "CREST(iMTD-GC,GFN2) -> xtb --opt normal (GFN2) -> proper-Kabsch+E dedup -> coord/same-graph filter",
 "crest_frames": 616,
 "samegraph_crest": 616,
 "n_seeds": 617,
 "n_optimized": 617,
 "n_coord_valid_samegraph": 617,
 "n_six_donor": 617,
 "dedup_surface": "same_graph",
 "n_distinct_minima": 188,
 "dedup_thresholds": {
  "dE_kcal": 0.1,
  "rmsd_A": 0.5
 },
 "energies_hartree": [
  -192.864932564516,
  -192.864931653581,
  -192.864928812033,
  -192.864927934139,
  -192.86492717182,
  -192.864926872304,
  -192.864923925453,
  -192.864923400244,
  -192.864923343498,
  -192.864922917048,
  -192.86492103502,
  -192.864920717111,
  -192.864920473758,
  -192.864917945946,
  -192.864917163896,
  -192.864916542491,
  -192.86491270162,
  -192.864909200423,
  -192.864907091786,
  -192.864904287555,
  -192.864876186837,
  -192.864867490154,
  -192.864867164443,
  -192.864858193418,
  -192.864855717207,
  -192.864851405962,
  -192.864825118788,
  -192.864813273502,
  -192.864800660716,
  -192.864766708606,
  -192.864762326691,
  -192.864760418462,
  -192.864751992816,
  -192.864749840993,
  -192.864726368305,
  -192.864718898765,
  -192.864698301203,
  -192.864694735657,
  -192.864683394077,
  -192.864681610942,
  -192.864678803148,
  -192.864676529275,
  -192.864667339856,
  -192.864659099845,
  -192.864653950347,
  -192.864623799823,
  -192.864616777397,
  -192.864600113692,
  -192.864588918288,
  -192.864585586155,
  -192.864576267386,
  -192.864571584845,
  -192.864556701358,
  -192.864535315508,
  -192.864534730694,
  -192.864515565676,
  -192.86449498821,
  -192.86448873827,
  -192.864470456066,
  -192.864448005826,
  -192.864426555405,
  -192.864425575007,
  -192.86442167714,
  -192.864417851734,
  -192.864416498328,
  -192.864389100753,
  -192.864353201384,
  -192.864346769943,
  -192.864325882119,
  -192.864322566268,
  -192.864306074917,
  -192.864299066349,
  -192.864268520146,
  -192.864263001856,
  -192.864251681384,
  -192.864250057279,
  -192.86424826282,
  -192.864205835933,
  -192.86417320594,
  -192.864163759775,
  -192.864153031453,
  -192.864149179138,
  -192.864148612367,
  -192.86414420337,
  -192.864134528458,
  -192.864102499442,
  -192.864102497443,
  -192.864073365826,
  -192.864068974539,
  -192.864040670383,
  -192.864029529432,
  -192.864028652726,
  -192.864008843964,
  -192.863999557016,
  -192.863988677377,
  -192.863980655195,
  -192.863979383571,
  -192.863978920967,
  -192.863969084271,
  -192.863966409643,
  -192.863957275703,
  -192.863947388924,
  -192.863933685986,
  -192.863932146821,
  -192.863922273825,
  -192.863906656849,
  -192.863897382258,
  -192.863855595535,
  -192.863837365721,
  -192.863817903872,
  -192.863802478977,
  -192.863779812709,
  -192.863738887613,
  -192.863729594847,
  -192.863727192898,
  -192.863692096718,
  -192.863642652039,
  -192.863627001231,
  -192.863617249714,
  -192.863531517847,
  -192.863502421649,
  -192.863473160226,
  -192.863467943962,
  -192.86345978204,
  -192.863415033001,
  -192.863294123226,
  -192.863279575938,
  -192.863197339762,
  -192.86307713544,
  -192.863068029168,
  -192.863034123135,
  -192.86301426464,
  -192.8630131594,
  -192.862988282303,
  -192.862963837146,
  -192.862962624514,
  -192.862946570832,
  -192.862943848734,
  -192.862894765926,
  -192.862830796463,
  -192.862790921647,
  -192.862767978611,
  -192.862756779648,
  -192.862750412512,
  -192.862542985781,
  -192.862529000189,
  -192.862426924279,
  -192.862015423948,
  -192.861784565312,
  -192.8617353544,
  -192.861666043336,
  -192.861533784848,
  -192.861454579654,
  -192.859498585144,
  -192.85897384684,
  -192.858607070899,
  -192.858413653118,
  -192.858193250749,
  -192.858124598522,
  -192.857720297384,
  -192.857574790905,
  -192.857215170029,
  -192.856987682675,
  -192.856768148178,
  -192.85675125537,
  -192.856662815308,
  -192.856653020811,
  -192.856570514627,
  -192.856552739446,
  -192.856552258847,
  -192.856538512425,
  -192.856514749129,
  -192.856505250685,
  -192.856495068649,
  -192.856490750909,
  -192.856489709878,
  -192.856404572985,
  -192.856375611028,
  -192.856336410329,
  -192.856316069969,
  -192.856295383939,
  -192.856220137185,
  -192.856128207953,
  -192.855916826186,
  -192.854013420963,
  -192.853788565387,
  -192.852670307691,
  -192.848601655238
 ],
 "rel_energies_kcal": [
  0.0,
  0.0005716203429564878,
  0.002354718631459727,
  0.0029056054488326723,
  0.003383967837413218,
  0.003571916958081131,
  0.005421093877907486,
  0.005750667503403686,
  0.005786276167102314,
  0.006053877573804242,
  0.0072348679843579474,
  0.007434358884003094,
  0.007587065205945568,
  0.009173291184977367,
  0.009664034965742849,
  0.010053972495148255,
  0.012464155429004356,
  0.014661189716988926,
  0.015984379415268254,
  0.017744060936530973,
  0.0353775277081628,
  0.040834778672695964,
  0.04103916541069175,
  0.04666856859705778,
  0.04822241445586889,
  0.0509277615339866,
  0.06742321227995872,
  0.07485624146575859,
  0.08277088416259012,
  0.10407615486199318,
  0.10682584804221353,
  0.1080232798154224,
  0.11331045250636644,
  0.11466074182356653,
  0.12939007591607202,
  0.13407728303845107,
  0.14700244834442155,
  0.14923986223670715,
  0.1563568111412033,
  0.15747574524144728,
  0.15923766258043295,
  0.16066453943583667,
  0.16643098691276295,
  0.17160167188093248,
  0.17483303066790384,
  0.1937527701242788,
  0.1981594089639385,
  0.20861604172267387,
  0.21564126379826687,
  0.21773220883670655,
  0.22357982465465592,
  0.22651816349724876,
  0.23585769260420433,
  0.24927751609302254,
  0.24964449241183215,
  0.2616707227881022,
  0.2745832776483706,
  0.2785051742019061,
  0.28997743043399965,
  0.3040651687175118,
  0.317525511118972,
  0.31814072015184036,
  0.32058666862510454,
  0.3229871471305507,
  0.32383642221261005,
  0.34102866010695077,
  0.3635558542557402,
  0.3675916444113483,
  0.38069895186851166,
  0.3827796797967378,
  0.3931281587745076,
  0.3975261016062172,
  0.41669413338085975,
  0.4201569126426568,
  0.4272606160722886,
  0.42827975733540213,
  0.4294057973559706,
  0.45602907090741973,
  0.4765047006541034,
  0.4824322586820901,
  0.48916438239328475,
  0.4915817465463791,
  0.4919374007229057,
  0.4947040881117615,
  0.5007751870393848,
  0.5208736980317379,
  0.5208749524131925,
  0.5391553180919256,
  0.5419108922742574,
  0.5596720183309541,
  0.5666630706262602,
  0.5672132119451502,
  0.5796433977726947,
  0.5854710456277968,
  0.5922981221788179,
  0.5973321173784092,
  0.5981300734863351,
  0.5984203618743344,
  0.604592981822282,
  0.6062713362184787,
  0.6120029701111889,
  0.618207017599944,
  0.6268057410120537,
  0.6277715816305209,
  0.6339669801597709,
  0.6437667805651477,
  0.6495866742907779,
  0.6758082388561061,
  0.6872476198535438,
  0.6994601144882405,
  0.7091393822351865,
  0.7233626801436797,
  0.7490435656028603,
  0.7548748643138466,
  0.7563821100612423,
  0.7784052955143698,
  0.8094323000333576,
  0.8192533303271955,
  0.8253724996390557,
  0.8791700584035704,
  0.8974281983113117,
  0.9157900184740742,
  0.9190632735445569,
  0.9241849569331118,
  0.9522654028645111,
  1.0281374321699919,
  1.0372659932141386,
  1.088869972772944,
  1.1642993236524566,
  1.1700135955988946,
  1.191289952532004,
  1.2037513462993314,
  1.204444894863178,
  1.2200555089118372,
  1.235395076530398,
  1.236156014590125,
  1.246229852140794,
  1.247937994427008,
  1.2787379214635406,
  1.3188793655554234,
  1.343901190369847,
  1.358298162815209,
  1.3653256181938054,
  1.3693210563535252,
  1.4994832952357764,
  1.5082593867195355,
  1.5723129873226755,
  1.8305333435949056,
  1.975399324855185,
  2.006279638368913,
  2.04977298769257,
  2.132766441925376,
  2.182468451554238,
  3.409873537802628,
  3.7391517949628885,
  3.9693071727921003,
  4.090678662834343,
  4.228983237485011,
  4.272063160334214,
  4.525765954815652,
  4.617072648917301,
  4.842738155676465,
  4.985488625547434,
  5.12324860230249,
  5.133848999360718,
  5.189345976153028,
  5.195492115816512,
  5.247265527936644,
  5.258419622430701,
  5.258721202855686,
  5.267347212885558,
  5.282258906269066,
  5.28821926986862,
  5.294608593919486,
  5.297318016680614,
  5.297971273494837,
  5.351395480430382,
  5.369569382844052,
  5.394168192860758,
  5.406931961454827,
  5.419912641268414,
  5.467130692292115,
  5.524817156323867,
  5.657461217761943,
  6.851866028160324,
  6.992965032409925,
  7.694682331089191,
  10.247800292008005
 ],
 "boltzmann_pop_pct_298K": [
  1.2678785257233476,
  1.266655885862567,
  1.2628495834147209,
  1.2616759436079528,
  1.2606576986911082,
  1.2602578540237535,
  1.2563306538630774,
  1.2556320060020083,
  1.2555565441057024,
  1.2549895881694182,
  1.2524905295595383,
  1.2520688843801047,
  1.251746219286336,
  1.248399472674726,
  1.2473658756599064,
  1.2465452053892925,
  1.2414846554783672,
  1.2368895452604427,
  1.234130296352682,
  1.2304703642311325,
  1.1943888387009942,
  1.183438089992953,
  1.1830299153125454,
  1.1718427711144688,
  1.1687735326821318,
  1.1634489579019218,
  1.1315039768201975,
  1.1173973473787873,
  1.1025699764024983,
  1.0636268429783582,
  1.058702040036009,
  1.0565645285774108,
  1.0471779804260692,
  1.0447941505713276,
  1.0191404865831533,
  1.011109772379145,
  0.9892910844221099,
  0.9855622476100991,
  0.9737944592307186,
  0.9719571405415631,
  0.9690710512148345,
  0.9667400528092287,
  0.957376750169542,
  0.9490579637216775,
  0.9438959771771647,
  0.9142308429827181,
  0.907456424908191,
  0.891581429772032,
  0.8810721835921456,
  0.8779682622430571,
  0.8693456479973956,
  0.8650449335420408,
  0.8515158651082609,
  0.8324457575303997,
  0.8319303126799537,
  0.8152140575580653,
  0.7976395703546066,
  0.7923771086962794,
  0.7771819358798793,
  0.7589205504635755,
  0.7418734224736979,
  0.7411034950801698,
  0.738050312758588,
  0.7350661190020487,
  0.7340132210645863,
  0.7130202820951732,
  0.6864190604239485,
  0.6817593134495992,
  0.666842630044081,
  0.6645048750416948,
  0.6529992509387571,
  0.6481700629220563,
  0.6275360828208515,
  0.6238791437647914,
  0.6164436968584067,
  0.6153842551913422,
  0.6142158047764791,
  0.5872269664016265,
  0.5672797081168226,
  0.5616326127657785,
  0.5552871673319538,
  0.5530261871399519,
  0.5526943186800513,
  0.5501194552498905,
  0.544511250610283,
  0.5263499009505201,
  0.5263487865881915,
  0.5103569390054428,
  0.5079888429781043,
  0.49298667080789,
  0.487203836878006,
  0.48675166238189466,
  0.4766461102660738,
  0.4719808275326481,
  0.46657350713689083,
  0.46262610003511206,
  0.46200345658230824,
  0.46177715311229933,
  0.45699124479425346,
  0.45569854021860035,
  0.4513114170625743,
  0.44661028631175365,
  0.440175446056314,
  0.4394584775890713,
  0.43488716251127246,
  0.42775321633244906,
  0.4235720274227244,
  0.40523479639230475,
  0.39748578767332926,
  0.38937654158380425,
  0.38306707925621997,
  0.3739806049737324,
  0.35811693482193063,
  0.35460959839147005,
  0.353708639504791,
  0.3408023333386623,
  0.3234145881593083,
  0.3180978544728634,
  0.3148294547842611,
  0.2875023970029434,
  0.2787777826108568,
  0.27027062799115803,
  0.2687816018997286,
  0.2664681566834691,
  0.2541336688721674,
  0.22358755069387917,
  0.22016908434709334,
  0.2018042711333047,
  0.17768069792191304,
  0.1759752782980519,
  0.16976805833765438,
  0.16623471219650543,
  0.16604023569114973,
  0.16172258731353728,
  0.15758928996726693,
  0.15738702537593713,
  0.1547336436967128,
  0.15428818686871215,
  0.1464725257162974,
  0.1368775696364666,
  0.13121731867797368,
  0.12806725595461027,
  0.12655722490336077,
  0.125706653940112,
  0.10091336210296852,
  0.09942961446908834,
  0.08924094009921563,
  0.05771481221302498,
  0.045195976827990314,
  0.04290069704647415,
  0.03986424100705442,
  0.03465364091035858,
  0.031865228863574124,
  0.004014419916449841,
  0.0023028207915016885,
  0.0015615470196675245,
  0.0012722988631090318,
  0.001007421405175652,
  0.0009367708523395504,
  0.0006104750449077379,
  0.0005232866303465039,
  0.0003575408443211174,
  0.00028098868540950045,
  0.0002226947920546254,
  0.00021874589670050498,
  0.00019918670415882954,
  0.00019713112193431732,
  0.00018063629467644971,
  0.00017726745412331352,
  0.000177177246271067,
  0.00017461640300423328,
  0.00017027649021039842,
  0.00016857210601616224,
  0.0001667640006290834,
  0.00016600313290833873,
  0.00016582020349293974,
  0.00015152253418505827,
  0.0001469452869321325,
  0.00014096932068325012,
  0.00013796492807688048,
  0.00013497514223109185,
  0.0001246357752617804,
  0.00011307282547483418,
  9.039188955379444e-05,
  1.2039947510079051e-05,
  9.488516069970466e-06,
  2.9029256118671928e-06,
  3.902898935680109e-08
 ],
 "energy_range_kcal": 10.247800292008005
}