# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/e819c965-a9a1-4504-b3d9-10510bd3f4c7/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 Cs3P6N11 / P4_132 (213) / materials id 16108](https://mdr.nims.go.jp/datasets/4f5896f4-7ad7-4816-bdef-a50e4744bf6d) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_132" number: 213 Hall_symbol: "P 4bd 2ab 3"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ -0.033989760000000, -1.644835109500000, -0.579967750000000 ] - [ -0.882802810000000, -0.391910830000000, -3.587508529499998 ] - # 33 (N) - [ -3.587508529499998, -0.882802810000000, 0.391910830000000 ] - [ -0.836913350000000, -1.966706699500000, -0.206049180000000 ] - [ 0.579967750000000, 0.033989760000000, -1.644835109500000 ] - # 34 (N) - [ -1.966706699500000, -0.206049180000000, -0.836913350000000 ] - [ 0.033989760000000, -1.644835109500000, 0.579967750000000 ] - [ -0.882802810000000, 0.391910830000000, -3.587508529499998 ] - # 35 (N) - [ -3.587508529499998, 0.882802810000000, -0.391910830000000 ] - [ 0.836913350000000, -1.966706699500000, -0.206049180000000 ] - [ -0.579967750000000, 0.033989760000000, -1.644835109500000 ] - # 36 (N) - [ -3.587508529499998, 0.882802810000000, 0.391910830000000 ] - [ 0.836913350000000, -1.966706699500000, 0.206049180000000 ] - [ 0.579967750000000, -0.033989760000000, -1.644835109500000 ] - # 37 (N) - [ -1.644835109499999, 0.579967750000000, -0.033989760000000 ] - [ 0.391910830000000, -3.587508529499998, 0.882802810000000 ] - [ 0.206049180000000, 0.836913350000000, -1.966706699500000 ] - # 38 (N) - [ -1.644835109499999, 0.033989760000000, 0.579967750000000 ] - [ -0.206049180000000, -1.966706699500000, -0.836913350000000 ] - [ 0.391910830000000, -0.882802810000000, -3.587508529499998 ] - # 39 (N) - [ -1.644835109499999, -0.033989760000000, -0.579967750000000 ] - [ 0.206049180000000, -1.966706699500000, -0.836913350000000 ] - [ -0.391910830000000, -0.882802810000000, -3.587508529499998 ] - # 40 (N) - [ -1.966706699500000, 0.836913350000000, -0.206049180000000 ] - [ 0.882802810000000, -3.587508529499998, -0.391910830000000 ] - [ 0.033989760000000, -0.579967750000000, -1.644835109500000 ] - # 41 (N) - [ -1.966706699500000, -0.836913350000000, -0.206049180000000 ] - [ -0.882802810000000, -3.587508529499998, 0.391910830000000 ] - [ 0.033989760000000, 0.579967750000000, -1.644835109500000 ] - # 42 (N) - [ -3.587508529499998, -0.391910830000000, -0.882802810000000 ] - [ -0.579967750000000, -1.644835109500000, -0.033989760000000 ] - [ -0.836913350000000, 0.206049180000000, -1.966706699500000 ] - # 43 (N) - [ -3.587508529499998, -0.391910830000000, 0.882802810000000 ] - [ -0.579967750000000, -1.644835109500000, 0.033989760000000 ] - [ 0.836913350000000, -0.206049180000000, -1.966706699500000 ] - # 44 (N) - [ -1.644835109499999, -0.033989760000000, 0.579967750000000 ] - [ 0.206049180000000, -1.966706699500000, 0.836913350000000 ] - [ 0.391910830000000, 0.882802810000000, -3.587508529499998 ] - # 45 (P) - [ 3.239296340500001, 0.105875450000000, 0.043427090000000 ] - [ -0.282566720000000, 3.148854470500002, -0.998957110000000 ] - [ 0.247079400000000, -0.764799590000000, 4.489816400499999 ] - # 46 (P) - [ 3.239296340500001, -0.105875450000000, -0.043427090000000 ] - [ 0.282566720000000, 3.148854470500002, -0.998957110000000 ] - [ -0.247079400000000, -0.764799590000000, 4.489816400499999 ] - # 47 (P) - [ 3.148854470500003, -0.998957110000000, -0.282566720000000 ] - [ -0.764799590000000, 4.489816400499999, 0.247079400000000 ] - [ 0.105875450000000, 0.043427090000000, 3.239296340500001 ] - # 48 (P) - [ 3.148854470500003, 0.998957110000000, -0.282566720000000 ] - [ 0.764799590000000, 4.489816400499999, -0.247079400000000 ] - [ 0.105875450000000, -0.043427090000000, 3.239296340500001 ] - # 49 (P) - [ 4.489816400500000, 0.247079400000000, -0.764799590000000 ] - [ 0.043427090000000, 3.239296340500001, 0.105875450000000 ] - [ -0.998957110000000, -0.282566720000000, 3.148854470500002 ] - # 50 (P) - [ 4.489816400500000, 0.247079400000000, 0.764799590000000 ] - [ 0.043427090000000, 3.239296340500001, -0.105875450000000 ] - [ 0.998957110000000, 0.282566720000000, 3.148854470500002 ] - # 51 (P) - [ 3.239296340500001, 0.043427090000000, -0.105875450000000 ] - [ 0.247079400000000, 4.489816400499999, 0.764799590000000 ] - [ 0.282566720000000, 0.998957110000000, 3.148854470500002 ] - # 52 (P) - [ 3.239296340500001, -0.043427090000000, 0.105875450000000 ] - [ -0.247079400000000, 4.489816400499999, 0.764799590000000 ] - [ -0.282566720000000, 0.998957110000000, 3.148854470500002 ] - # 53 (P) - [ 3.239296340500001, -0.043427090000000, -0.105875450000000 ] - [ -0.247079400000000, 4.489816400499999, -0.764799590000000 ] - [ 0.282566720000000, -0.998957110000000, 3.148854470500002 ] - # 54 (P) - [ 4.489816400500000, 0.764799590000000, -0.247079400000000 ] - [ 0.998957110000000, 3.148854470500002, -0.282566720000000 ] - [ -0.043427090000000, 0.105875450000000, 3.239296340500001 ] - # 55 (P) - [ 3.148854470500003, 0.282566720000000, -0.998957110000000 ] - [ -0.105875450000000, 3.239296340500001, -0.043427090000000 ] - [ -0.764799590000000, -0.247079400000000, 4.489816400499999 ] - # 56 (P) - [ 3.148854470500003, -0.282566720000000, 0.998957110000000 ] - [ 0.105875450000000, 3.239296340500001, -0.043427090000000 ] - [ 0.764799590000000, -0.247079400000000, 4.489816400499999 ] - # 57 (P) - [ 4.489816400500000, 0.764799590000000, 0.247079400000000 ] - [ 0.998957110000000, 3.148854470500002, 0.282566720000000 ] - [ 0.043427090000000, -0.105875450000000, 3.239296340500001 ] - # 58 (P) - [ 3.148854470500003, 0.282566720000000, 0.998957110000000 ] - [ -0.105875450000000, 3.239296340500001, 0.043427090000000 ] - [ 0.764799590000000, 0.247079400000000, 4.489816400499999 ] - # 59 (P) - [ 4.489816400500000, -0.764799590000000, -0.247079400000000 ] - [ -0.998957110000000, 3.148854470500002, 0.282566720000000 ] - [ -0.043427090000000, -0.105875450000000, 3.239296340500001 ] - # 60 (P) - [ 4.489816400500000, -0.764799590000000, 0.247079400000000 ] - [ -0.998957110000000, 3.148854470500002, -0.282566720000000 ] - [ 0.043427090000000, 0.105875450000000, 3.239296340500001 ] - # 61 (P) - [ 3.148854470500003, -0.282566720000000, -0.998957110000000 ] - [ 0.105875450000000, 3.239296340500001, 0.043427090000000 ] - [ -0.764799590000000, 0.247079400000000, 4.489816400499999 ] - # 62 (P) - [ 4.489816400500000, -0.247079400000000, -0.764799590000000 ] - [ -0.043427090000000, 3.239296340500001, -0.105875450000000 ] - [ -0.998957110000000, 0.282566720000000, 3.148854470500002 ] - # 63 (P) - [ 4.489816400500000, -0.247079400000000, 0.764799590000000 ] - [ -0.043427090000000, 3.239296340500001, 0.105875450000000 ] - [ 0.998957110000000, -0.282566720000000, 3.148854470500002 ] - # 64 (P) - [ 3.148854470500003, 0.998957110000000, 0.282566720000000 ] - [ 0.764799590000000, 4.489816400499999, 0.247079400000000 ] - [ -0.105875450000000, 0.043427090000000, 3.239296340500001 ] - # 65 (P) - [ 3.148854470500003, -0.998957110000000, 0.282566720000000 ] - [ -0.764799590000000, 4.489816400499999, -0.247079400000000 ] - [ -0.105875450000000, -0.043427090000000, 3.239296340500001 ] - # 66 (P) - [ 3.239296340500001, 0.105875450000000, -0.043427090000000 ] - [ -0.282566720000000, 3.148854470500002, 0.998957110000000 ] - [ -0.247079400000000, 0.764799590000000, 4.489816400499999 ] - # 67 (P) - [ 3.239296340500001, -0.105875450000000, 0.043427090000000 ] - [ 0.282566720000000, 3.148854470500002, 0.998957110000000 ] - [ 0.247079400000000, 0.764799590000000, 4.489816400499999 ] - # 68 (P) - [ 3.239296340500001, 0.043427090000000, 0.105875450000000 ] - [ 0.247079400000000, 4.489816400499999, -0.764799590000000 ] - [ -0.282566720000000, -0.998957110000000, 3.148854470500002 ] - # 69 (Cs) - [ 1.420746370500001, -0.097369380000000, -0.045089690000000 ] - [ -0.045089690000000, 1.420746370500001, -0.097369380000000 ] - [ -0.097369380000000, -0.045089690000000, 1.420746370500000 ] - # 70 (Cs) - [ 1.420746370500001, 0.045089690000000, -0.097369380000000 ] - [ 0.097369380000000, 1.420746370500001, 0.045089690000000 ] - [ -0.045089690000000, 0.097369380000000, 1.420746370500000 ] - # 71 (Cs) - [ 1.420746370500001, 0.045089690000000, 0.097369380000000 ] - [ 0.097369380000000, 1.420746370500001, -0.045089690000000 ] - [ 0.045089690000000, -0.097369380000000, 1.420746370500000 ] - # 72 (Cs) - [ 1.420746370500001, -0.045089690000000, 0.097369380000000 ] - [ -0.097369380000000, 1.420746370500001, 0.045089690000000 ] - [ 0.045089690000000, 0.097369380000000, 1.420746370500000 ] - # 73 (Cs) - [ 1.420746370500001, 0.097369380000000, 0.045089690000000 ] - [ 0.045089690000000, 1.420746370500001, -0.097369380000000 ] - [ 0.097369380000000, -0.045089690000000, 1.420746370500000 ] - # 74 (Cs) - [ 1.420746370500001, -0.097369380000000, 0.045089690000000 ] - [ -0.045089690000000, 1.420746370500001, 0.097369380000000 ] - [ 0.097369380000000, 0.045089690000000, 1.420746370500000 ] - # 75 (Cs) - [ 1.420746370500001, 0.097369380000000, -0.045089690000000 ] - [ 0.045089690000000, 1.420746370500001, 0.097369380000000 ] - [ -0.097369380000000, 0.045089690000000, 1.420746370500000 ] - # 76 (Cs) - [ 1.420746370500001, -0.045089690000000, -0.097369380000000 ] - [ -0.097369380000000, 1.420746370500001, -0.045089690000000 ] - [ -0.045089690000000, -0.097369380000000, 1.420746370500000 ] - # 77 (Cs) - [ 1.465384840500000, -0.311134320000000, -0.311134320000000 ] - [ -0.311134320000000, 1.465384840500000, 0.311134320000000 ] - [ -0.311134320000000, 0.311134320000000, 1.465384840500000 ] - # 78 (Cs) - [ 1.465384840500000, 0.311134320000000, -0.311134320000000 ] - [ 0.311134320000000, 1.465384840500000, -0.311134320000000 ] - [ -0.311134320000000, -0.311134320000000, 1.465384840500000 ] - # 79 (Cs) - [ 1.465384840500000, -0.311134320000000, 0.311134320000000 ] - [ -0.311134320000000, 1.465384840500000, -0.311134320000000 ] - [ 0.311134320000000, -0.311134320000000, 1.465384840500000 ] - # 80 (Cs) - [ 1.465384840500000, 0.311134320000000, 0.311134320000000 ] - [ 0.311134320000000, 1.465384840500000, 0.311134320000000 ] - [ 0.311134320000000, 0.311134320000000, 1.465384840500000 ] dielectric_constant: - [ 3.799260259999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.799260259999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.799260259999998 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0057465018052028, -0.0071685329131392, -0.0285585338012308 ] - [ 0.0187463814180752, -0.0136980679440247, 0.0189983188290156 ] - [ -0.0025906088558048, 0.0244547181974166, -0.0171830004260364 ] - [ -0.0117839317188354, 0.0266155592808209, -0.0072629854340303 ] - [ -0.0196930198365026, 0.0158254644002773, -0.0161783697026206 ] - [ 0.0171080556999630, -0.0170136146888456, -0.0178283859445116 ] - [ 0.0188272238155736, 0.0092410710447043, 0.0214508333018796 ] - [ 0.0295001739382698, 0.0039110129343767, -0.0038004888421050 ] - [ -0.0203385213327181, -0.0181114669487582, 0.0125825003462194 ] - [ 0.0012508620149667, -0.0224540823621950, -0.0198557178034761 ] - [ -0.0274820541849561, 0.0036353821201391, -0.0114682472338064 ] - [ -0.0183814471955049, 0.0146821808314213, 0.0186160136718984 ] - [ -0.0139612382701812, 0.0058780932032836, -0.0258946296798533 ] - [ 0.0005144466378101, 0.0079985072963991, 0.0289095006128832 ] - [ 0.0258214301651126, -0.0114166176666764, -0.0101446826111587 ] - [ -0.0241264248391091, -0.0140875022337456, -0.0109296800180532 ] - [ 0.0227809941741911, -0.0028670619626922, -0.0193081915294404 ] - [ 0.0249355590086658, 0.0044101191547591, -0.0160862906217118 ] - [ 0.0192191423763451, 0.0175137371860750, -0.0149630737515683 ] - [ 0.0295801401196504, 0.0047388864792462, 0.0015994578577344 ] - [ 0.0247052508078545, -0.0166861576122084, -0.0033500338299104 ] - [ 0.0048824971063037, 0.0295400915641478, 0.0018826078690739 ] - [ -0.0057545306410316, 0.0007996845091070, -0.0294320553442556 ] - [ -0.0040477042669819, -0.0041207990849085, 0.0294386668357939 ] - [ 0.0296372723833868, -0.0045850855177139, -0.0007804335129821 ] - [ 0.0048886163459263, -0.0161887884768770, 0.0247795189193269 ] - [ 0.0272186864488963, 0.0039174436841826, 0.0119915279667742 ] - [ 0.0088058053155879, -0.0259019391775274, 0.0123104565141848 ] - [ 0.0051677738283660, -0.0123346079304337, 0.0268542652266142 ] - [ -0.0299461077570667, -0.0003181073066805, 0.0017690217476300 ] - [ -0.0163971513711321, -0.0206638826718163, 0.0142876653039464 ] - [ -0.0271488636443512, 0.0120954944349665, -0.0040789970818964 ] - [ -0.0029092018951534, -0.0117383287721534, 0.0274544747167028 ] - [ -0.0012971822138638, -0.0169637941599739, -0.0247092494018347 ] - [ -0.0238816094113511, 0.0020181216595079, -0.0180442765687930 ] - [ 0.0018473338657016, -0.0267058050874602, -0.0135420579019298 ] - [ 0.0253783553462595, -0.0123477049379342, 0.0101721808224538 ] - [ 0.0208822096322885, 0.0165262731549546, 0.0138136025887885 ] - [ 0.0157853576118761, -0.0238674860365078, 0.0090091950451908 ] - [ -0.0049019910926461, 0.0098819866272246, 0.0278983301225534 ] - [ 0.0102423778929182, 0.0265357236501428, 0.0095367219452970 ] - [ 0.0122818172437438, 0.0206323576532552, 0.0179850711107696 ] - [ 0.0133639963475765, -0.0260553182658403, -0.0065210422240413 ] - [ -0.0173684549045018, -0.0030982008242212, 0.0242639223103578 ] - [ -0.0077594367410050, -0.0111626684265438, -0.0267429612246173 ] - [ 0.0248782813762517, 0.0052726532059569, 0.0159144664985591 ] - [ -0.0083808395479000, -0.0082187352599610, 0.0276082219492497 ] - [ -0.0111304862278814, 0.0258034310683957, -0.0105021531806337 ] - [ -0.0227622210474846, 0.0001093820543002, 0.0195414771333092 ] - [ 0.0058388880091171, -0.0020505081972210, -0.0293547747896338 ] - [ -0.0051739574905771, -0.0114677367794695, 0.0272345585064731 ] - [ 0.0086858755392366, -0.0193008080173566, -0.0212611000654725 ] - [ 0.0256743896675369, -0.0144678065396943, -0.0056132244859308 ] - [ 0.0046943932773516, -0.0055794134073605, -0.0291003920555604 ] - [ -0.0211400245237908, 0.0211774059483628, -0.0021486834182287 ] - [ 0.0046666793471791, 0.0294323570638286, 0.0034581008571050 ] - [ -0.0214455056068991, -0.0004755024680175, -0.0209729393902564 ] - [ -0.0218303664850934, -0.0108286248343905, -0.0174978851099936 ] - [ 0.0115248618700181, 0.0272446507321762, -0.0049906477894896 ] - [ 0.0191097456926346, 0.0029576774289404, 0.0229362107548124 ] - [ 0.0052373446610944, 0.0085523981713136, -0.0282741349367265 ] - [ 0.0038330162347408, -0.0276944505856426, 0.0108777476208824 ] - [ -0.0124230964561721, 0.0246303200641982, -0.0117904201780853 ] - [ -0.0263159260000100, -0.0143985427476848, 0.0003924353514811 ] - [ 0.0254038770372360, -0.0116735137601350, 0.0108798946671799 ] - [ -0.0178306523035969, 0.0219424062203138, 0.0100298877207558 ] - [ 0.0258922783750397, -0.0120281716011734, 0.0092148254721496 ] - [ 0.0025777618006547, -0.0248888968453274, -0.0165498627765229 ] - [ -0.0035439151571885, -0.0083726015905098, -0.0285891624215408 ] - [ 0.0137116111383180, 0.0043432519990535, 0.0263273219690927 ] - [ 0.0155090589077156, -0.0123758297674978, -0.0225012872823517 ] - [ -0.0164410747875652, -0.0249797049746472, 0.0023885977495750 ] - [ -0.0074565566862928, 0.0250369939131047, -0.0147495321342496 ] - [ -0.0196936447466990, -0.0206791318149345, 0.0091942299281332 ] - [ -0.0147183239363186, 0.0168675606957051, -0.0199713879508234 ] - [ -0.0236580466354986, -0.0144437481818503, 0.0114749713660587 ] - [ -0.0187143270537155, -0.0234470947817981, 0.0000878021637116 ] - [ -0.0264001482107408, -0.0084198369335916, -0.0114951520417367 ] - [ 0.0115534776291269, -0.0179306160828052, -0.0210952639605270 ] - 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