# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/881b6c4c-1d65-4e0d-af67-dd4b747527ad/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 Pr(ClO4)3 / P6_3/m (176) / materials id 29887](https://mdr.nims.go.jp/datasets/dd115fb5-5ece-49b2-a8b4-f764760b0fac) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"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, 2 ]primitive_cell: lattice: - [ 9.370205520432505, 0.000000000000000, 0.000000000000000 ] # a - 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[ 0.641941649048928, -0.856667289577858, -2.170897451875000 ] - # 18 (O) - [ -1.094134749907628, 0.416695919667889, -0.654490251137829 ] - [ 0.422589779042885, -1.124937574675706, 0.761162621475494 ] - [ -0.641941649048928, 0.856667289577858, -2.170897451875000 ] - # 19 (O) - [ -0.753815500425435, -0.226106368743930, -0.331941041040021 ] - [ -0.220212509368932, -1.465256824157899, -0.947386494752358 ] - [ -0.420924810841122, -0.984271420612582, -2.170897451875000 ] - # 20 (O) - [ -1.480658236541937, -0.199430339986459, -0.986431292177850 ] - [ -0.193536480611453, -0.738414088041396, -0.186223873276864 ] - [ -1.062866459890049, -0.127604131034724, -2.170897451875000 ] - # 21 (O) - [ -1.480658236541937, -0.199430339986459, 0.986431292177850 ] - [ -0.193536480611453, -0.738414088041396, 0.186223873276864 ] - [ 1.062866459890049, 0.127604131034724, -2.170897451875000 ] - # 22 (O) - [ -0.753815500425435, -0.226106368743930, 0.331941041040021 ] - [ -0.220212509368932, -1.465256824157899, 0.947386494752358 ] - [ 0.420924810841122, 0.984271420612582, -2.170897451875000 ] - # 23 (O) - [ -1.094134749907628, 0.416695919667889, 0.654490251137829 ] - [ 0.422589779042885, -1.124937574675706, -0.761162621475494 ] - [ 0.641941649048928, -0.856667289577858, -2.170897451875000 ] - # 24 (O) - [ -1.094134749907628, 0.416695919667889, -0.654490251137829 ] - [ 0.422589779042885, -1.124937574675706, 0.761162621475494 ] - [ -0.641941649048928, 0.856667289577858, -2.170897451875000 ] - # 25 (O) - [ -0.753815500425435, -0.226106368743930, -0.331941041040021 ] - [ -0.220212509368932, -1.465256824157899, -0.947386494752358 ] - [ -0.420924810841122, -0.984271420612582, -2.170897451875000 ] - # 26 (O) - [ -1.480658236541937, -0.199430339986459, -0.986431292177850 ] - [ -0.193536480611453, -0.738414088041396, -0.186223873276864 ] - [ -1.062866459890049, -0.127604131034724, -2.170897451875000 ] - # 27 (O) - [ -0.660871406909102, 0.006368721713206, 0.000000000000000 ] - [ 0.094297171088202, -1.272858237674231, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.653798301875000 ] - # 28 (O) - [ -1.163451140213279, 0.195867373224212, 0.000000000000000 ] - [ 0.283795822599213, -0.770278504370054, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.653798301875000 ] - # 29 (O) - [ -1.076271919752619, -0.334128768999919, 0.000000000000000 ] - [ -0.246200319624915, -0.857457724830715, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.653798301875000 ] - # 30 (O) - [ -1.076271919752619, -0.334128768999919, 0.000000000000000 ] - [ -0.246200319624915, -0.857457724830715, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.653798301875000 ] - # 31 (O) - [ -1.163451140213279, 0.195867373224212, 0.000000000000000 ] - [ 0.283795822599213, -0.770278504370054, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.653798301875000 ] - # 32 (O) - [ -0.660871406909102, 0.006368721713206, 0.000000000000000 ] - [ 0.094297171088202, -1.272858237674231, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.653798301875000 ] dielectric_constant: - [ 2.624854720000000, -0.000000040000000, 0.000000000000000 ] - [ 0.000000040000000, 2.624854720000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.803362520000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0262159558118783, 0.0008892640813351, 0.0145579143514204 ] - [ 0.0247654798760120, 0.0004704604504404, -0.0169248241785673 ] - [ 0.0112115191632825, 0.0259478458768415, 0.0100504294636115 ] - [ -0.0120365225905326, 0.0029143100293880, 0.0273245113584892 ] - [ -0.0152410061860994, 0.0196574473354548, -0.0167718959777689 ] - [ 0.0089019297495890, -0.0182928166573770, -0.0220483220557251 ] - [ -0.0211561566416097, 0.0079982493092188, 0.0197090092126229 ] - [ 0.0163963351071382, 0.0143732980051288, 0.0206050600462650 ] - [ 0.0274010633567597, 0.0110697622962713, -0.0051615975843620 ] - [ -0.0080918332290187, 0.0220036062017469, -0.0187180006708034 ] - [ -0.0101953057257524, 0.0055092848065497, -0.0276713483964689 ] - 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