# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/0d65fee5-a2ae-4579-b120-571d9bc66442/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 La(ClO4)3 / P6_3/m (176) / materials id 768419](https://mdr.nims.go.jp/datasets/10d15823-a488-43ad-8e54-6a330d51e92c) ## 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: - [ 9.443343756274896, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 59 coordinates: [ 0.544362759999997, 0.742390680000000, 0.224719035000004 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.544362759999997, 0.742390680000000, 0.724719035000004 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.442142839999997, 0.468263109999990, 0.375000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.442142839999997, 0.468263109999990, 0.875000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.785926190000000, 0.804221999999990, 0.125000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.785926190000000, 0.804221999999990, 0.625000000000000 ] mass: 15.999400 reduced_to: 63nac: born_effective_charge: - # 1 (La) - [ 4.402924829999996, 0.618783300312502, 0.000000000000000 ] - [ -0.618783300312498, 4.402924830000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.640258037500000 ] - # 2 (La) - [ 4.402924829999996, 0.618783300312502, 0.000000000000000 ] - 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[ -0.646732709238844, -0.912867730303089, -2.237021942500000 ] - # 28 (O) - [ -1.148110711624614, -0.616354119663650, 0.000000000000000 ] - [ -1.056267640288637, -2.310071225042053, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.771833252500000 ] - # 29 (O) - [ -1.517081151507397, 0.192003480622988, -1.023448111319148 ] - [ 0.202635793331315, -0.739357458492603, 0.197344470394687 ] - [ -1.113932999356939, 0.103653090507636, -2.237021942500000 ] - # 30 (O) - [ -1.517081151507397, 0.192003480622988, 1.023448111319148 ] - [ 0.202635793331315, -0.739357458492603, -0.197344470394687 ] - [ 1.113932999356939, -0.103653090507636, -2.237021942500000 ] - # 31 (O) - [ -1.295314629167035, 1.141255861707530, 0.000000000000000 ] - [ 0.701342341082529, -2.162867307499631, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.771833252500000 ] - # 32 (O) - [ -1.155008138195523, -0.176885518748437, 0.000000000000000 ] - [ -0.268400349373438, -0.768986228471144, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.666314702500000 ] dielectric_constant: - [ 2.628225120000000, -0.000005330000000, 0.000000000000000 ] - [ 0.000005330000000, 2.628225120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.831875120000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0131638220672327, 0.0140418446467747, -0.0230117445557281 ] - [ -0.0196663343964743, -0.0086646856259833, 0.0209322362495967 ] - [ 0.0233437806988253, 0.0033312117320316, -0.0185464533289124 ] - [ 0.0238147637037674, -0.0111653348646098, -0.0144288713035654 ] - [ -0.0178744156571974, -0.0080044355952082, -0.0227251903339863 ] - [ 0.0124781439249940, -0.0161922514053772, -0.0219569332697487 ] - [ -0.0119956349879373, -0.0211060295702241, -0.0176249895607629 ] - [ -0.0145703744398252, -0.0139428443470495, 0.0222103867637922 ] - [ 0.0143367178607697, -0.0257446426712642, -0.0056277788433459 ] - [ -0.0161930585089665, 0.0233027194197826, 0.0097348920778853 ] - 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