# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/7933eb27-9be7-4660-8d81-0e70654e6ab1/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 P2PdO6 / Pmna (53) / materials id 29274](https://mdr.nims.go.jp/datasets/f50d4443-b718-4663-a755-be6335e8fefd) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pmna" number: 53 Hall_symbol: "-P 2ac 2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 12.421540269999999, 0.000000000000000, 0.000000000000000 ] # a - 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# 3 (O) - [ -2.386727038888888, 0.000000000000000, 1.205777950000000 ] - [ 0.000000000000000, -1.161532440000000, 0.000000000000000 ] - [ 1.235603680000000, 0.000000000000000, -2.186718921111111 ] - # 4 (O) - [ -2.386727038888888, 0.000000000000000, -1.205777950000000 ] - [ 0.000000000000000, -1.161532440000000, 0.000000000000000 ] - [ -1.235603680000000, 0.000000000000000, -2.186718921111111 ] - # 5 (O) - [ -1.659102558888889, -1.018816330000000, -0.204637250000000 ] - [ -0.839323700000000, -1.813789920000000, -0.445207640000000 ] - [ 0.155427930000000, 0.113325350000000, -0.793755521111111 ] - # 6 (O) - [ -1.659102558888889, -1.018816330000000, 0.204637250000000 ] - [ -0.839323700000000, -1.813789920000000, 0.445207640000000 ] - [ -0.155427930000000, -0.113325350000000, -0.793755521111111 ] - # 7 (O) - [ -1.659102558888889, 1.018816330000000, 0.204637250000000 ] - [ 0.839323700000000, -1.813789920000000, -0.445207640000000 ] - [ -0.155427930000000, 0.113325350000000, -0.793755521111111 ] - # 8 (O) - [ -1.659102558888889, 1.018816330000000, -0.204637250000000 ] - [ 0.839323700000000, -1.813789920000000, 0.445207640000000 ] - [ 0.155427930000000, -0.113325350000000, -0.793755521111111 ] - # 9 (O) - [ -1.659102558888889, -1.018816330000000, 0.204637250000000 ] - [ -0.839323700000000, -1.813789920000000, 0.445207640000000 ] - [ -0.155427930000000, -0.113325350000000, -0.793755521111111 ] - # 10 (O) - [ -1.659102558888889, -1.018816330000000, -0.204637250000000 ] - [ -0.839323700000000, -1.813789920000000, -0.445207640000000 ] - [ 0.155427930000000, 0.113325350000000, -0.793755521111111 ] - # 11 (O) - [ -1.659102558888889, 1.018816330000000, 0.204637250000000 ] - [ 0.839323700000000, -1.813789920000000, -0.445207640000000 ] - [ -0.155427930000000, 0.113325350000000, -0.793755521111111 ] - # 12 (O) - [ -1.659102558888889, 1.018816330000000, -0.204637250000000 ] - [ 0.839323700000000, -1.813789920000000, 0.445207640000000 ] - [ 0.155427930000000, -0.113325350000000, -0.793755521111111 ] - # 13 (P) - [ 4.543476341111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.740624440000000, -1.489323700000000 ] - [ 0.000000000000000, 0.792909870000000, 3.492710598888888 ] - # 14 (P) - [ 4.543476341111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.740624440000000, 1.489323700000000 ] - [ 0.000000000000000, -0.792909870000000, 3.492710598888888 ] - # 15 (P) - [ 4.543476341111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.740624440000000, -1.489323700000000 ] - [ 0.000000000000000, 0.792909870000000, 3.492710598888888 ] - # 16 (P) - [ 4.543476341111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.740624440000000, 1.489323700000000 ] - [ 0.000000000000000, -0.792909870000000, 3.492710598888888 ] - # 17 (Pd) - [ 2.322911631111112, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.096975680000000, 0.738191710000000 ] - [ 0.000000000000000, 0.532652630000000, 0.563038728888889 ] - # 18 (Pd) - [ 2.322911631111112, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.096975680000000, -0.738191710000000 ] - [ 0.000000000000000, -0.532652630000000, 0.563038728888889 ] dielectric_constant: - [ 3.599092140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.389583430000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.652232380000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0086199929231118, -0.0257006282837462, 0.0128519814747068 ] - [ 0.0135142231818075, 0.0083517565704857, -0.0254482599401147 ] - [ 0.0031017372891660, -0.0271907061820117, -0.0122900253503606 ] - [ -0.0048933950596347, -0.0289064525595509, -0.0063617360219343 ] - [ 0.0225081432595470, 0.0066302438460681, -0.0186928690561237 ] - [ -0.0094620127585186, 0.0249358304969984, -0.0137358899232119 ] - [ 0.0083912142094894, 0.0277480410250878, -0.0077222887384832 ] - [ 0.0172404654713329, -0.0244459414920066, -0.0022720684191206 ] - [ -0.0011709270366883, -0.0277343379390598, -0.0113769692342371 ] - [ -0.0158189319267601, 0.0252661841177934, -0.0033736231002133 ] - [ 0.0003308365130563, -0.0233871408614383, -0.0187864895477807 ] - [ 0.0091690007157508, -0.0271703546784723, 0.0088148313949038 ] - [ 0.0137547041997123, 0.0083507884821246, -0.0253194084469845 ] - [ -0.0156836443099881, 0.0222380415457170, 0.0126290462572890 ] - [ -0.0001956493212673, -0.0131775992234342, 0.0269501873843139 ] - [ 0.0196696786424486, 0.0001288207695480, 0.0226514270480280 ] - [ -0.0237905151824126, -0.0128876285794764, -0.0129584110504668 ] - [ -0.0221636369966643, 0.0119183163724189, 0.0163317766922960 ] - [ 0.0275584841439971, -0.0072969948176928, -0.0093425809236863 ] - [ -0.0113011797372842, 0.0266647318866041, 0.0078278611357838 ] - [ 0.0241039446154526, 0.0031501663168167, 0.0175805661499165 ] - [ -0.0041183722278031, 0.0151756874519360, -0.0255487283549380 ] - [ -0.0166995711618336, 0.0242571029555336, 0.0057199020284877 ] - [ -0.0197396295170919, -0.0194991102009913, 0.0114075294388202 ] - [ 0.0280823198361755, 0.0023452970120905, 0.0102899414256749 ] - [ 0.0040614065500718, 0.0169705945986957, -0.0244029485063128 ] - [ 0.0119194717204158, 0.0098154927269314, -0.0257212421246285 ] - [ -0.0020769375951405, 0.0240586449286249, 0.0178007846575437 ] - [ 0.0288368621131222, -0.0075767043305476, -0.0033209840343244 ] - [ -0.0180894579809785, 0.0170787479581650, 0.0167656755943769 ] - [ -0.0036551946913938, -0.0297750604239179, 0.0002921104586310 ] - [ 0.0229564665828370, -0.0029090917610189, 0.0190928737270496 ] - [ -0.0200496117361978, -0.0203179471403204, 0.0092300646384987 ] - [ 0.0092541036938756, -0.0183056580464894, -0.0218921092704197 ] - [ -0.0278576550892395, 0.0065608041841882, -0.0089948263677354 ] - [ -0.0174430699084261, -0.0195135822713113, -0.0146614944364660 ] - [ 0.0257347517877223, -0.0099993860969947, -0.0117360482321586 ] - [ 0.0187851552091003, -0.0134326466683338, 0.0191489411522860 ] - [ -0.0171230015630268, 0.0144821734753838, 0.0199266020410272 ] - [ 0.0080693849528978, 0.0252814810905808, 0.0139904160177084 ] - [ -0.0063551922771352, 0.0132011636688967, 0.0261790146664775 ] - [ 0.0220151217705648, -0.0111255144040612, 0.0170750502977950 ] - [ 0.0114052367883109, 0.0265531058237610, -0.0080531450325143 ] - [ 0.0205554036191952, -0.0090610449370768, -0.0198839846786365 ] - [ -0.0074035200472210, -0.0073156702507647, -0.0281366106646212 ] - [ -0.0089127503003754, 0.0252944550904767, 0.0134444569901136 ] - [ 0.0103933266583453, -0.0250262296299525, 0.0128711534635330 ] - [ -0.0173574976479603, -0.0229251168120026, 0.0085531453019979 ] - [ -0.0044960540965878, -0.0296590799317083, -0.0003528103812186 ] - [ -0.0143942717513276, -0.0069305931801404, -0.0253923574904010 ] - [ -0.0223518059353228, -0.0190183871231309, -0.0062207493651807 ] - [ -0.0157052049623384, -0.0136872222697046, -0.0215871833185954 ] - [ -0.0041164408456765, -0.0085811381673613, -0.0284502896736870 ] - [ 0.0156576502774443, -0.0006910077042056, -0.0255804709914024 ] - [ 0.0180074636336438, -0.0233687088013575, -0.0054437764869942 ] - [ 0.0122708410195751, -0.0067537096751096, -0.0265294905020176 ] - [ 0.0139280663062712, -0.0255110393080024, -0.0074293904456335 ] - [ -0.0109466286437241, 0.0276949310085303, 0.0036279633086822 ] - [ -0.0026684172056618, 0.0152640102092771, 0.0256883152804463 ] - [ -0.0116226734963843, -0.0276015420150263, -0.0017516675452799 ] - [ 0.0265489567756835, 0.0092475124572009, 0.0104707405409934 ] - [ 0.0163942002235555, 0.0043781680214836, -0.0247398836659680 ] - [ -0.0047912760297002, -0.0037150770735063, -0.0293809781379914 ] - [ 0.0289081369711398, -0.0029457018541781, 0.0074593872029889 ] - [ -0.0047203275013160, 0.0273259324954524, -0.0114460439250555 ] - [ -0.0026715455621134, -0.0282059784842192, 0.0098633474062975 ] - [ 0.0239144433422823, -0.0168681353466386, -0.0066004098021449 ] - [ 0.0009908981027530, -0.0290604020579834, 0.0073831668800262 ] - [ 0.0045893118575643, 0.0294833090846223, -0.0031100967982766 ] - [ -0.0034573088719086, -0.0284040629563748, 0.0090142233683507 ] - [ -0.0239803246371519, 0.0163421763811421, 0.0076077132848475 ] - [ 0.0093374604631683, -0.0015945222602904, 0.0284652302091553 ] - [ -0.0204792574292687, -0.0128963635784270, 0.0177280518275067 ] - [ -0.0012209582064597, 0.0212939484910854, 0.0210968485494180 ] - [ 0.0013339396144406, 0.0283896856842625, -0.0096044964393666 ] - [ -0.0034385735757051, 0.0046176836843229, -0.0294423709839408 ] - [ -0.0064367762875211, 0.0171347476668916, 0.0237690625270825 ] - [ 0.0042052654323971, -0.0296434756617041, -0.0018921134577615 ] - [ -0.0281849935890057, -0.0003943960106919, 0.0102689136803490 ] - [ -0.0262133290718293, 0.0137907464145575, 0.0047620050715387 ] - [ 0.0216460267533970, 0.0158526171365734, -0.0134217754307111 ] - [ 0.0050987734330683, 0.0059027803447222, -0.0289682532038126 ] - [ -0.0208709861201688, -0.0030282816792614, -0.0213361535531307 ] - [ 0.0028905006008180, -0.0145788727367753, -0.0260595755146085 ] - [ 0.0018342700081972, -0.0297365638712652, -0.0035174170448205 ] - [ -0.0208098837071275, 0.0197917551240231, -0.0086738209116015 ] - [ -0.0113970834446960, -0.0225827128511902, -0.0161284707655538 ] - [ 0.0259151718485326, 0.0029228761281219, 0.0148276991876919 ] - [ -0.0005553931282535, -0.0139659251925311, 0.0265451402706732 ] - [ 0.0247874752173135, 0.0016158445754810, 0.0168217156871396 ] - [ -0.0042953454528492, 0.0245782804991900, 0.0166570746274315 ] - [ 0.0010963451833658, -0.0244556460090338, -0.0173412630889373 ] - [ -0.0166913204201154, -0.0209448675959142, 0.0135171130062103 ] - [ -0.0094945362758467, 0.0189799056740677, 0.0212041732097747 ] - [ -0.0289807061360014, 0.0071586455821633, 0.0029786683749129 ] - [ -0.0177275974789432, 0.0217722471480229, -0.0105688950108312 ] - [ 0.0192350306034806, 0.0112901121411821, -0.0200635730995926 ] - [ -0.0249659895089570, 0.0066529817839065, -0.0152458912898412 ] - [ -0.0162662964269693, -0.0036711939149996, 0.0249385231276521 ] - [ -0.0065279765953855, -0.0168019851762435, 0.0239808009813558 ] - [ -0.0275964524119141, 0.0104394895647375, 0.0054270500186287 ] - [ 0.0018052892786491, -0.0086342999172843, 0.0286738521227752 ] - [ -0.0164892016643707, 0.0242019692886181, -0.0065092942032526 ] - [ -0.0275854843933133, -0.0033730824204689, 0.0112988214328306 ] - [ 0.0021117002201871, -0.0297585869171405, -0.0031570915214887 ] - [ 0.0297360915837664, -0.0032559036501696, -0.0022724323406147 ] - [ 0.0063765338363145, -0.0266196370545763, -0.0122774076790242 ] - [ -0.0083282143151853, 0.0237828046234277, -0.0162794057190122 ] - # 2 - [ 0.0182430954160593, 0.0031194530768632, 0.0236105587003316 ] - [ -0.0132073260470353, 0.0033158848591587, -0.0267314692130475 ] - [ 0.0134281847439740, 0.0246062624434685, -0.0106871746989023 ] - [ 0.0190969953989315, -0.0068628515480870, -0.0220953849335581 ] - [ -0.0250930445510980, -0.0159795940695421, -0.0038719101912706 ] - [ 0.0239089007599302, 0.0080942764017076, 0.0162125616108180 ] - [ -0.0108313372522534, 0.0222658937111304, 0.0169384801730436 ] - [ 0.0283469775449067, 0.0044106252694321, -0.0087746936585388 ] - [ -0.0213030021641159, 0.0182869823392911, 0.0105720563618498 ] - [ -0.0055266418051835, 0.0005055776763025, -0.0294822085599167 ] - [ -0.0222946009156531, -0.0017349040592083, -0.0199985218933076 ] - [ -0.0134182456680011, 0.0248920638731678, 0.0100167778914831 ] - [ 0.0209412366016844, -0.0149496727888106, 0.0154263376437757 ] - [ 0.0100879417760677, -0.0170566934201057, 0.0225233798594969 ] - [ -0.0294149787815852, -0.0048439791549726, -0.0033607869948992 ] - [ -0.0166654541565413, 0.0030997230928670, 0.0247518555769819 ] - [ 0.0225073583249238, -0.0055817017862017, 0.0190332190236805 ] - [ -0.0005647774992137, 0.0262135909494855, -0.0145783632795123 ] - [ 0.0011827390049217, 0.0147590523966394, -0.0260915982798963 ] - [ -0.0258926440495412, 0.0095949594588117, -0.0117263693062907 ] - [ 0.0225737171319787, -0.0122768124410844, 0.0154824794891466 ] - [ -0.0264788117492098, 0.0103520350978692, 0.0095764240550632 ] - [ -0.0178749164458348, 0.0229168939937567, -0.0074366209889532 ] - [ 0.0260888882042813, 0.0148020629752527, 0.0005185016308217 ] - [ -0.0257935692127082, 0.0150898300261017, 0.0026436370879136 ] - [ -0.0106880958059530, -0.0116114660050997, -0.0255134957474507 ] - [ -0.0252151892903802, -0.0130679720986233, 0.0096655229698088 ] - [ -0.0243779957911708, -0.0174668526190185, 0.0007889111427437 ] - [ -0.0276472083586880, 0.0069627006748553, -0.0093355593985397 ] - [ -0.0061815114076576, -0.0058522611666510, -0.0287669942113233 ] - [ 0.0076994531698254, -0.0256072875239636, 0.0136009281503404 ] - [ 0.0176226864553907, 0.0189166579012862, -0.0152184419682402 ] - [ 0.0099619832375486, 0.0062194266219463, 0.0276057534305627 ] - [ 0.0237108252798220, 0.0153410498573065, 0.0101217070608366 ] - [ -0.0246295589562709, -0.0109436036160929, -0.0131765839849870 ] - [ -0.0128501510368784, -0.0142274414990426, 0.0230749545334489 ] - [ -0.0266175572395945, 0.0129554194448332, 0.0048644376453348 ] - [ -0.0054576824150640, 0.0123196102010260, 0.0268037480056629 ] - [ 0.0090251611770523, 0.0160195339048169, -0.0237048728999050 ] - [ -0.0090458169092545, 0.0120390474172891, -0.0259467634538204 ] - [ -0.0020643439189494, -0.0270990589238264, -0.0127035227251058 ] - [ -0.0067658084693440, -0.0233982958358027, 0.0175140968290234 ] - [ -0.0196638330935543, 0.0194413742904019, 0.0116347167464162 ] - [ -0.0245706922512790, 0.0047985509729649, 0.0165304262150979 ] - [ 0.0123863187948673, -0.0008606831895067, 0.0273100408487285 ] - [ 0.0175961015056433, 0.0131671271936539, -0.0204206751423462 ] - [ -0.0110252886989242, 0.0215028127254609, -0.0177784153961801 ] - [ 0.0153477010526210, 0.0206527178063054, 0.0154244390372063 ] - [ 0.0182652188848868, 0.0122801445118342, 0.0203857751840749 ] - [ -0.0190393128426763, 0.0231746219634266, 0.0006644270697111 ] - [ 0.0199453894293794, 0.0207043877801997, 0.0085737837130125 ] - [ 0.0166858931169213, 0.0079174207292085, 0.0236409690978898 ] - [ 0.0229213984844951, 0.0096529260216899, 0.0167758907583104 ] - [ -0.0229947889165357, 0.0057482309169041, -0.0183901474711302 ] - [ -0.0279783152062228, 0.0010792371881649, 0.0107726099582655 ] - [ 0.0163992013424149, 0.0224914253319400, 0.0111893691452515 ] - [ -0.0032708413162233, -0.0283977398756440, -0.0091032942959869 ] - [ 0.0141798058135258, -0.0219465045381407, -0.0147405578472482 ] - 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