# Fileset [polymlp.yaml.xz](https://mdr.nims.go.jp/filesets/dd36db3d-9f30-478a-8028-29c4aa7ea6b2/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Ar / P6_3/mmc (194) / materials id 568145](https://mdr.nims.go.jp/datasets/b6951fd0-440f-4a6e-a542-2072852e859b) ## Fulltext elements: [Ar]cutoff: 8.0pair_type: gaussianfeature_type: gtinvmodel_type: 3max_p: 2max_l: 8gtinv_order: 3gtinv_maxl: [8, 8]gtinv_sym: [0, 0]gtinv_version: 1electrostatic: 0mass: [39.95]n_pair_params: 11pair_params:- [1.0, 0.0]- [1.0, 0.7777777777777778]- [1.0, 1.5555555555555556]- [1.0, 2.3333333333333335]- [1.0, 3.111111111111111]- [1.0, 3.888888888888889]- [1.0, 4.666666666666667]- [1.0, 5.444444444444445]- [1.0, 6.222222222222222]- [1.0, 7.0]- [0.0, 0.0]n_type_pairs: 1type_pairs:- atom_type_pair: [0, 0] pair_params_indices: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]type_full: 1type_indices: [0]n_coeffs: 781coeffs: [-2.759724900535207e+04, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -1.581358652840741e+02, 7.147596342493887e+05, 6.368127147887316e+06, 0.000000000000000e+00, 0.000000000000000e+00, 2.845648183458386e+07, 9.332235177353016e+05, -5.375988507958736e+06, 2.512664868540329e+06, -1.394168034518708e+07, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, 0.000000000000000e+00, -3.590050115772386e+00, -9.363672656465637e+02, -3.181169005614285e+02, -1.214263917549178e+04, 1.519948280113679e+03, -6.844515104859946e+03, 6.857888039640234e+02, 8.577263994902282e+02, -2.582217009562307e+03, -2.494239556229309e+02, -1.676244873655670e+05, -3.010745031810278e+05, -1.947146386636008e+05, 1.321058101008747e+06, -1.521463786830127e+06, -2.419052438100379e+05, 4.258136686983526e+05, -2.944192494403851e+04, -7.188934765533133e+05, -1.462711715879024e+05, 3.349557174172936e+06, 2.665691182019772e+06, 2.791082612399071e+06, -3.753372893183412e+05, 4.863702747621884e+05, 8.836962194095800e+05, 0.000000000000000e+00, -1.318013917429775e+06, 6.869063489123413e+05, -1.421416489941866e+06, 2.659675838446809e+06, -3.498778918817466e+05, -9.621336742622579e+05, 1.317680068918231e+06, 1.740871472651561e+05, 1.313370951085190e+06, 1.582638385457511e+06, -9.695315297911848e+05, -3.696147541019123e+04, -1.587729549226394e+06, 1.691119341556612e+06, 8.337419125026809e+05, 2.375069492766354e+06, 1.838862449044651e+05, 3.109209225693520e+06, 5.491441993730525e+05, 3.133431304383718e+05, -4.649400052335092e+05, 5.763026639524455e+05, -2.730494379929044e+05, 1.406627109757368e+06, 4.142840894677911e+04, -9.496301930738559e+05, -8.821450098396898e+05, 1.540069149117880e+05, -7.367539137175843e+05, 5.344979915868975e+05, -6.362686382453163e+04, -7.056373841228480e+05, 2.465408473985072e+05, 3.059628220422521e+05, 2.594371778760114e+05, -5.916862943846737e+05, 1.070211876369036e+06, 3.699223986366441e+05, -6.130432799648603e-01, -5.710478168572275e-01, -1.393490315393506e+01, 1.123997552610217e+02, -4.072351931680856e+00, -1.695931052214859e+01, 1.735450345595218e+00, 4.857467303793761e+00, -1.125921235517674e+01, 3.172553706898216e+00, -6.096955999524722e+01, 3.819806925495980e+00, 8.502053189885588e+01, -1.842842735182712e+02, 3.212830813718709e+02, -4.122582451654622e+01, 1.147179654033993e+01, 3.283131657453585e+01, 8.390206938030515e+01, -2.937302465269584e+02, -1.185643694019793e+03, -6.968542288694376e+02, -1.029642359927443e+03, 8.467247721700109e+01, -2.091282608278283e+02, -3.846160436102354e+02, 1.608668732203063e+02, 4.065489826886343e+02, 9.002123616791738e+01, 2.598019825830264e+02, -9.260835601514312e+02, 8.241043864052925e+01, 1.618701598765635e+02, -3.985502027807321e+02, 5.032283417513538e+01, -4.678331451770334e+02, -4.259805283927031e+02, 2.958450259410509e+02, 2.863394502822329e+02, 2.360474318685442e+02, -3.482930719963276e+02, -1.354255117898518e+01, -3.387953665122732e+02, -1.753198624253650e+02, -5.753526758879600e+02, 7.145363468765589e+01, -9.583758798730038e+01, 1.753625135128346e+02, -1.448328489054955e+02, -1.892740133290247e+00, -3.875631803866342e+02, 1.804234632670948e+01, 1.991026912106236e+02, 1.605530085007474e+02, -3.950317744260194e+01, 2.193930460258194e+02, -2.136767314356772e+02, 4.503985427139487e+01, 2.909028382114461e+02, -7.212931236247464e+01, -3.759139223488184e+01, 5.228568176171660e+01, 1.614149600046849e+02, -2.125987510005503e+02, -8.597379694047872e+01, -3.012651328630600e+00, 1.094116408778475e+00, -5.742834770108154e-01, -8.395106377257689e-01, 3.365616875968148e+00, 1.097120200583558e-01, 9.607452522380102e-01, -4.515444235160759e-01, 9.746136275187595e-01, 2.515992191194079e-01, 3.746267598776518e-02, 2.948821898663108e-01, 2.642821931189993e+00, -3.593730348127218e+00, -2.551473707564602e-01, -6.672774703977156e-01, 1.105887603964282e-01, 5.772358627848935e-01, 3.409507791419612e-01, 3.789332429600748e+00, 1.259508196881006e+00, 6.648074355649785e-01, 7.935455896680430e+00, 1.044847177143713e+00, 7.511941279588389e-01, 2.375170345564464e+00, -1.491415364813846e-01, 2.727461700277412e-01, 1.765571814401270e+00, 8.322138545322444e-01, 4.052715610225555e+00, -1.716070555068255e+00, 9.012756431068435e-01, 1.810803005442216e+00, -5.644840573641392e-01, 1.782074413529072e+00, 1.663069322716747e+00, -1.095907263489748e+00, -1.004851103569716e+00, 1.255906225409132e+00, -1.839414807449230e-01, -1.890241469847150e+00, -8.862829439170620e-01, 8.601179921761452e-01, 7.364274156746909e-01, -1.345873705892487e+00, 7.447675493274682e-01, -5.137258654311567e-01, 1.179988426825189e+00, 1.694738959836671e+00, 1.207603212417561e+00, -2.964974298015190e-01, -8.368262472968805e-01, -1.458065150791711e-01, 1.498948662955990e-01, -1.402699310466512e+00, 1.050662786909733e+00, -1.352610837742658e-01, -1.418973985008376e+00, 3.275372321963611e-01, 9.561794766421529e-03, -6.797993065070392e-01, -5.812180131359439e-01, 5.854694554970520e-01, 3.450137779941821e-01, 2.662527474825059e-01, 3.586751684984746e-01, 3.986652392297624e+00, 2.763032825733928e+00, 2.149223175039225e+00, -1.119612676482398e+00, -2.252468221551834e-01, 3.165828176277196e-01, 3.479598225168127e-01, 5.909753131243396e-02, 4.879592607642472e-02, -8.576416635989544e-01, 1.365502292047761e-01, -3.208978008186546e-01, -8.122439392346803e-02, -1.689952539445008e-01, 7.196028739446782e-02, 1.378419498238311e-01, -1.075882647092163e-02, 3.030844556507958e-01, 1.234194579619896e+00, 8.319684637939684e-01, 4.720844757832220e-01, 7.844437328102027e-01, -5.096559353010892e-01, -4.157745646442825e-02, -4.189041460320269e-02, -3.000785855939982e-01, 1.017367695081358e+00, 5.611533425128093e-02, -8.855213339448735e-01, 1.916003747680967e-01, -1.520773507958700e-01, 3.829678559902828e-02, 6.980719541984644e-02, -1.499530714371853e-01, -1.074086560370938e-01, 2.934344961251588e-02, 1.529919060677125e+00, 1.856964437275466e-01, 1.254818610639385e+00, -4.858121837271048e-03, 5.467756394762682e-01, -5.538048653028742e-02, 1.642953757879773e-01, 1.418867601641416e-01, -4.007990659059208e-01, -2.491457422806627e-01, -1.131860915276699e-01, -3.894478541969622e-01, -2.544776082069461e-02, 1.430877894352408e-01, 3.861733234411528e-02, -6.357768374033518e-02, 5.062670404192833e-03, 8.456101803183860e-02, -6.417989084721165e-02, -1.304591150769667e-02, 9.013809043875336e-02, -6.567395204348747e-03, -7.056235495371743e-03, 1.173527877092350e-01, 4.178946071272717e-02, -1.337833620879811e-02, -3.093490881047026e-02, 2.203447892505198e+00, -1.050519441748175e+00, 2.065685938357336e-02, 3.916382082744013e-01, 1.167558844330085e+00, -8.120739390845759e-01, -2.796010669917403e-01, 3.557092247978637e-01, 5.790769327963529e-01, 2.211678573905201e-01, 3.670720256242374e-01, 1.085842866591179e+00, -5.570970318705403e-01, -2.479171190091464e-01, 1.027742352959875e-01, -2.462340991991663e-01, 7.352028794206632e-01, 6.326812939709060e-01, 2.434069866132234e-01, -1.036700244528227e+00, -3.305553014534596e+00, -2.880308892417561e+00, -2.185902255443216e+00, -1.031397167796010e+00, 8.895722269661506e-02, 1.691113585965400e-01, 6.494227103919339e-01, 1.741604425290102e+00, 1.911006962972607e+00, 3.125034217592041e+00, -1.413852348490482e+00, -1.366689313799258e+00, -1.048235782460891e+00, -3.545793411234056e-01, 4.087006747051686e-01, 2.406675141145046e-02, -6.375018259751616e-02, 1.827567792713899e-02, 1.927329067882897e+00, 7.826427289106989e-01, 2.928321012774497e+00, -4.798698628963507e-01, 1.592526137527570e+00, 2.438574889837368e-02, 6.462238682295215e-01, 1.385413922504202e-01, -4.452822416368756e-01, -8.045032274460961e-01, 6.742061708127765e-02, -1.106172603911613e+00, 6.618234257995919e-01, 5.614525322145653e-01, -3.360614747776035e-01, -1.082637969462264e-01, 4.279917013445907e-02, 5.928670441617696e-01, -8.694742763127372e-03, -4.335686334374949e-01, -1.763187993003241e-02, 1.396414651755647e-01, -7.458285262310274e-02, 1.902605077830877e-02, 5.326933717110536e-03, 6.448519067188664e-02, 3.359042771479955e-02, 2.424378268672307e+00, -1.104826290378669e+00, 5.003539781928105e-01, 4.420098511186787e-01, -3.516569493784322e-01, 1.096232911240542e+00, 6.185384393716470e-01, -3.162779742143563e-01, 4.562403906948350e-01, 5.008568092492636e-02, 5.628124407175015e-01, -3.567761875916051e-01, 4.876708334611311e-01, 9.008977416352638e-01, -1.880132239865450e+00, -8.997256111645852e-01, -5.438213121389016e-01, 6.987744290106801e-01, 1.767152523991065e-01, -2.565968678276060e+00, -2.151397892701635e+00, -1.929810022988307e+00, -8.839604245945992e-01, -1.336871124257011e+00, 3.546157440812295e-01, -2.905911663906394e-01, 7.299269582034719e-02, -5.706303585369383e-02, 6.703790416727610e-01, 5.676980967483896e-01, 1.365805936907675e-01, -1.205811807992147e+00, -3.233073175156292e-01, -9.820472811338483e-03, 8.362642774585216e-01, -3.200626376510051e-01, -2.870997820995049e-01, -5.009813371303937e-02, -1.676045889112280e-01, 6.255242717573521e-01, -1.659424686502537e-01, 2.183021968293401e-01, 2.970744240188585e-01, -2.316782891019308e-02, -1.802461677097737e-01, 2.168132415027633e-01, 3.430061763813337e-01, -1.381084312591210e-01, 1.183104805397234e-01, 3.707535025106709e-01, -4.554438298745325e-01, -3.555408479614550e-02, 6.431916123974274e-02, -8.138460375106517e-02, -3.449301743955843e-02, -2.202418494994472e-01, -2.960040572763267e-02, 2.346584682657064e-01, -1.337687359071338e-01, -3.806163434544117e-02, 7.243305654201758e-02, 1.466876583830114e-02, 3.968777970330353e-02, -6.154453958077391e-02, -1.513673479976092e-02, 1.399956150152754e+00, -6.062208257699139e-01, 1.719946857643648e-01, 2.813935723842420e+00, 1.602818410988861e+00, -2.761811370313257e+00, -8.883053176970034e-01, 2.229054692082937e-02, -9.048844440944458e-01, 2.556904209971145e-01, 4.430045084425491e-01, 1.261935342382433e+00, 2.050373436373488e+00, 7.591992928125072e-01, 2.666137311993640e+00, -8.419761130163836e-01, 1.550302861604071e+00, -1.676297451585643e+00, 1.218432989656750e-01, -4.558454710146185e+00, -9.938203851931595e+00, -9.913619570300032e+00, -9.090230535990246e+00, -5.454002172194938e+00, 1.242297404295625e-01, 3.347973083070953e-01, 1.225056035834441e+00, 5.348240950245966e+00, 5.815966755058398e+00, 9.001826433003828e+00, -4.098466890836021e+00, -8.347241249520552e+00, -3.229214757922600e+00, -3.417165701039705e+00, 1.098401024063216e+00, -2.105237582806522e+00, 1.096197349330558e+00, 1.396139418550386e+00, 5.283067028722109e+00, 3.667451942700185e+00, 6.253833884546687e+00, -3.610459512064893e+00, 5.953649258784687e+00, -1.115717057330161e+00, 2.420191557637632e+00, -1.435379755150263e-01, -9.250274645552312e-01, -2.464834244134920e+00, 1.173593822861029e+00, -2.049711520062361e+00, 2.093409939182807e-01, 2.016544348420617e+00, -1.131816545720708e-01, 8.868246859257545e-02, -6.334424195571531e-01, 1.435413573870947e+00, 2.776966059530403e-01, -1.135027324603665e+00, 9.617726732403930e-01, 3.114851639945280e-01, -4.524042192606956e-02, 3.193389494766965e-01, -1.273788718348740e-01, 9.909651663787807e-02, -2.169997976496013e-01, 8.254616521848614e+00, -5.678635394945823e+00, 1.753838037287902e+00, -6.095973544659638e+00, -7.279431448324406e-01, 2.271257199223386e+00, 1.438233347896543e+00, -5.052299705337314e-02, 5.224854774815468e+00, 1.128049036710589e+00, 1.042895949396635e+01, 5.277901681583360e-01, -2.085914624489214e+01, 7.589548825380779e+00, -1.615197991375060e+01, -1.407263477552251e+01, 7.912801035593476e+00, 2.133897346281218e+01, 7.147388652866003e+00, -1.229741284928862e+01, -3.684277244398886e+01, -8.117496676066239e+00, -6.038104242937757e+00, -1.946531709573090e+00, 9.771919303953233e+00, -7.985093579015923e+00, 8.351958871777997e+00, 1.509722930855256e+01, 1.355228139548504e+01, 2.841528536919134e+01, -1.487851520035412e+01, -3.310446718603131e+00, 1.242145107797101e+01, -1.116980194358291e+01, 1.391757904978636e+00, -6.036521081033666e+00, -1.826948760749679e+00, 1.803784888266539e+00, 1.575822735491069e+01, 6.269138367776511e+00, 2.490157445688023e+01, -3.870721197592041e+00, 1.279524699838896e+01, -2.393948053388807e+01, 1.236648214502277e+01, 1.970439743479872e+00, -9.716764214154161e+00, -1.057604852135240e+01, 3.702684013804104e+00, -1.746976342747357e+01, 1.362046191868586e+01, 1.008311771458184e+01, -6.027103773905598e+00, -8.719713882191568e+00, 8.950286568424612e-01, 1.411548534204765e+01, -2.757886633527572e+00, -1.116880370926698e+01, 5.676474444267950e+00, 2.788892153295305e+00, -4.179286918073606e+00, 5.632574701812227e+00, 3.304689868627111e+00, 1.118198209815938e+00, 8.446283277560853e-01, -4.096124179542917e+00, 5.851812794673387e-02, 1.085589379471333e+00, 1.041637964031589e+00, 1.461056256502146e+00, -1.461703183506409e+00, -1.124302715582094e+00, -9.882404809877791e-01, -8.155196349522911e-01, -2.517974731616348e-01, -6.096364203746438e-02, -2.787245153241501e-01, 3.464594455820006e-01, -5.435353186583414e-01, 5.874836227898419e-01, 4.219569411663345e-01, -3.645686086684690e-01, -3.034456545486519e-01, -9.412506015837802e-02, -7.707918213826503e-02, 2.097699944378036e-01, 2.076468269518951e-01, 3.498916729376972e-01, 5.833719175376074e-02, -2.269772551303219e-03, -3.385089989095126e-02, -6.907385323506066e-02, -1.925677325871529e-01, -2.331239777621099e-01, -5.915132205461316e-01, 1.955818375259464e-01, 2.466922896446895e-01, 1.537898448243213e-01, 5.769455842998573e-02, -6.491968038826158e-02, 7.179737358040358e-02, 5.464387871306339e-02, 3.424774605938125e-02, -2.786290202985097e-01, -1.855394729535212e-01, -1.000027051663933e-01, 1.091073344414463e-01, -1.469942112532566e-01, -9.246534145756794e-03, 4.111741657265584e-02, -1.459024402182266e-02, 7.681838535193208e-02, 3.638891316356035e-02, 1.878019740649780e-02, 3.302637974163738e-02, 5.191442149475339e-02, -7.921170650145984e-02, -9.193603720127506e-03, -1.255950039619400e-02, 8.218296896781635e-03, -7.490381998841537e-02, 8.259688651165163e-03, 7.989890629430341e-02, 1.643731166001382e-02, -3.928070283395829e-02, 1.495175093512251e-02, -4.153663682349339e-02, -6.182152215223764e-03, -9.447203994139815e-03, -1.268434319443703e-03, 0.000000000000000e+00, 0.000000000000000e+00, 7.272888338657527e+05, -3.360640019777417e+06, -3.945670383173448e+04, -9.221002234879145e+02, -6.181134910335796e+05, -3.033993038700632e+03, -4.029825462161945e+01, -5.134662817506538e-01, -1.120951658209594e+05, -4.047282562020366e+02, -1.011377684219183e+00, 1.023513392926397e+00, 1.209462355120524e+00, -5.140671381352127e+04, -2.690697502542959e+02, -6.119242216384669e+00, -6.968225114684153e-01, -4.507684629336992e-01, 2.739342506777692e-01, 2.343557933289252e+05, 1.049543737665352e+03, 1.554323426001525e+01, -2.132201122046849e-02, 2.197497621602958e-01, 7.286987868900086e-01, -1.051962780099552e+00, -2.217363265256726e+04, -3.742285071442186e+02, -1.666743241364982e+01, -2.335681369361075e+00, -8.616977565750552e-01, 5.825688835547098e-01, 6.409963681323522e-01, -1.104023349493375e+00, -2.727005422948979e+05, -3.722495725075115e+02, 2.192923907105001e+01, 4.180781199289043e+00, 1.273361536601773e+00, -1.587844216568737e+00, 1.492604150554071e+00, -2.028240067991934e-01, -6.006617402756815e-01, 5.086930349786300e+05, 1.108073261702704e+03, -2.220278600742676e+01, -6.762303798363843e+00, -7.757194273582054e+00, 3.917263926977580e-01, -1.005565037225744e+01, 1.668027434982135e+00, -5.531654306222857e+00, -5.829367042885981e+00, 1.186140262639703e+04, 6.089176098546364e+01, 1.245259658972228e+00, -9.256564669659313e-02, 5.537324180001159e-02, -5.082319696092704e-02, 9.405724051670071e-02, -1.028357912856872e-01, -2.012348055009661e-01, 6.671474504238154e+00, 7.420639733908225e-01]