# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/0f1ac5b6-9ded-440a-a498-2cbd2ffe8efa/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 TmPO4 / I4_1/amd (141) / materials id 5884](https://mdr.nims.go.jp/datasets/ea32e121-7391-48bd-b671-9eef95d1fd47) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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# 17 - [ -0.8707433200000000, 0.1278679100000000, -0.7280435600000000 ] - [ 0.1361973900000000, -0.1300058800000000, 0.2536456800000000 ] - [ 0.2251675000000000, 0.4452134600000000, -0.7886588099999999 ] - [ 0.0257825300000000, -0.7192826800000000, 0.1938071100000000 ] - [ 0.3447962700000000, 1.2319802700000000, 0.9083467599999999 ] - [ 0.3540333800000000, -0.1244418200000000, -0.3781965200000000 ] - [ 0.1578777800000000, -0.0159192600000000, -0.3150781700000000 ] - [ 0.3198730000000000, -0.0101583800000000, -0.1755393200000000 ] - [ -0.2100139900000000, -0.6899173500000000, 0.7034407600000000 ] - [ -0.0083810600000000, -0.7013741800000001, 0.2197479300000000 ] - [ -0.1105595300000000, -0.1031721900000000, -0.2539532800000000 ] - [ -0.5229457199999999, -0.1610599000000000, -0.1604994500000000 ] - [ 0.4403236200000000, 0.0761254900000000, -0.3772776100000000 ] - [ -1.2063580899999999, -0.0400474600000000, 0.7461886700000000 ] - [ 0.0552843700000000, 0.2750571800000000, 0.5826301400000000 ] - 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[ -0.2286542800000000, 1.1168554800000001, -0.4425417600000000 ] - [ -0.1935400400000000, 0.3466913100000000, 0.3745916300000000 ] - [ -0.0095019700000000, 1.5212797499999999, 1.3210065900000001 ] - [ -0.0045561500000000, 1.0490953400000000, 0.7869859000000000 ] - [ 0.4209210200000000, 0.0121678700000000, 0.0136325500000000 ] - [ -0.5481973800000000, 0.2054120100000000, 0.4210331500000000 ] - [ 0.2916890700000000, 1.0489793599999999, -0.3924950500000000 ] - [ -0.1933534500000000, 0.7150752600000000, -0.6841657700000000 ] - [ 0.6245986800000000, -0.0717465200000000, 0.3010279100000000 ] - [ -1.2690692699999999, -0.2576560700000000, -0.9677631700000000 ] - [ -1.1281516600000001, 0.1180298400000000, 0.2709392500000000 ] - [ -0.7696531800000000, 0.0455059100000000, 0.9493747700000000 ] - [ 0.3760379700000001, -0.3055888300000000, -0.1205863600000000 ] - [ -0.1366056800000000, 0.5548507700000000, 0.1456388000000000 ] - [ 1.0726519600000000, -0.0322688700000000, 1.1841585600000000 ] - [ -0.4846737500000000, 0.0608401200000000, -0.3564689700000000 ] - 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[ -0.3694061500000000, -0.3158027100000000, -0.3094383000000000 ] - [ 1.3752170600000000, 0.0376625800000000, 1.1382642799999998 ] - [ 0.2547890300000000, -0.0331828900000000, -0.1938797500000000 ] - [ -0.1138157900000000, 0.5895009900000000, -0.5332575600000000 ] - [ 0.2496616500000000, 0.0653944400000000, 0.1593699000000000 ] - [ 0.0406402100000000, -1.0764245200000000, -0.6288058700000000 ] - [ 0.8069557900000001, -0.2912635200000000, -1.0419044500000001 ] - [ -0.1674735500000000, 0.0974362300000000, 0.4229180700000000 ] - [ -0.0880882800000000, -1.4693697200000000, 0.9382812100000000 ] - [ 0.1245458100000000, -1.2060993099999999, 0.9819601400000000 ] - [ 0.3835118400000000, 0.2250107700000000, 0.1523013500000000 ] - [ -1.0318729099999999, 0.0811850500000000, -0.8560361000000001 ] - [ 1.2910059700000001, -0.1682660700000000, -0.3906973100000000 ] - [ -1.4677808600000000, -0.0361251900000000, 0.8399784900000000 ] - [ -0.2894590900000000, 0.4829049200000000, 0.2343250400000000 ] - [ 0.0315201500000000, 0.2882960200000000, 0.5921727200000000 ] - 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[ -0.1496997800000000, 0.3138387400000000, -0.4138168000000000 ] - # 102 - [ -0.5686198800000001, 0.2160048800000000, -0.7094878100000001 ] - [ 0.1703158700000000, 0.0257500000000000, 0.1637620400000000 ] - [ 0.0590867600000000, 0.3807576500000000, -0.1761173300000000 ] - [ -0.1078754800000000, -0.1326699000000000, 0.3594819300000000 ] - [ -0.0069535800000000, 0.5251763500000000, 0.6733163000000000 ] - [ -0.1082174400000000, 1.2723947200000001, 1.0692030800000001 ] - [ -0.3115306900000000, 0.1472155400000000, -0.3777541000000000 ] - [ 0.6110534900000000, 0.0785080200000000, -0.6058889600000000 ] - [ 0.1407789700000000, -1.1902373399999999, 0.6400726700000000 ] - [ 0.0241109300000000, -1.2621628200000001, 0.9388099599999999 ] - [ -0.9319361400000000, 0.2196917200000000, -0.4641274500000000 ] - [ -1.9556442100000000, 0.0379214700000000, -1.3951962400000000 ] - [ -0.1099499000000000, -0.1197221600000000, 0.0420300600000000 ] - [ 0.2441884100000000, 0.0906672400000000, 0.1927620000000000 ] - 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[ -0.2209931600000000, 0.0839076500000000, 0.8570625600000000 ] - [ -0.0320741000000000, 0.4724925100000000, 0.7083233300000000 ] - [ -0.0415918500000000, -0.0430423500000000, 0.6134548300000000 ] - [ -0.0666428100000000, -0.3485399200000000, 0.3125717100000000 ] - # 104 - [ -1.0971061199999999, 0.1241811000000000, -0.5029288700000001 ] - [ -0.2791320300000000, 0.1161963200000000, -0.5078414700000000 ] - [ -0.1698410100000000, 0.8156363799999999, -0.2673307400000000 ] - [ 0.0155716000000000, 0.1442292100000000, -0.3895649800000000 ] - [ -0.1808270400000000, 0.0894235300000000, 0.0194805800000000 ] - [ -0.1618052700000000, 0.2947970700000000, 0.7489984100000000 ] - [ -1.3765561300000000, 0.0959423800000000, 1.1763321300000000 ] - [ -0.0722313200000000, -0.0188599500000000, -0.4062841900000000 ] - [ 0.1887964700000000, 0.4191586400000000, -0.3094959200000000 ] - [ -0.0073142400000000, 1.5296325200000001, -0.8665458700000001 ] - [ 1.1272882099999999, 0.0714719300000000, 1.0184243599999998 ] - 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