# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/08ecf69b-93f9-43fb-af2a-d1f81d6f86b2/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 KAuS / Cmcm (63) / materials id 7077](https://mdr.nims.go.jp/datasets/603d9b15-873b-4295-9a16-47b2aaa51237) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.145231645000001, -3.932842345000001, 0.000000000000000 ] # a - 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symbol: Au # 102 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 106 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 108 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 109 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 111 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 115 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 116 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 117 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 118 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 119 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 120 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 122 coordinates: [ 0.333333333333333, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 123 coordinates: [ 0.666666666666667, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 124 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 125 coordinates: [ 0.333333333333333, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 126 coordinates: [ 0.666666666666667, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 127 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 128 coordinates: [ 0.333333333333333, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 129 coordinates: [ 0.666666666666667, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 130 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 131 coordinates: [ 0.333333333333333, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 132 coordinates: [ 0.666666666666667, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 134 coordinates: [ 0.333333333333333, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 135 coordinates: [ 0.666666666666667, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 136 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 137 coordinates: [ 0.333333333333333, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 138 coordinates: [ 0.666666666666667, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 139 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 140 coordinates: [ 0.333333333333333, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 141 coordinates: [ 0.666666666666667, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 142 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 143 coordinates: [ 0.333333333333333, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 144 coordinates: [ 0.666666666666667, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109nac: born_effective_charge: - 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atom: 27 pair_distance: 10.22250399 displacements: - [ 0.0082117165688298, 0.0000000000000000, 0.0057068126825056 ] - [ -0.0082117165688298, 0.0000000000000000, -0.0057068126825056 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 111, 112, 113, 114 ] - atom: 28 pair_distance: 5.03584462 displacements: - [ 0.0082117165688298, 0.0000000000000000, 0.0057068126825056 ] - [ -0.0082117165688298, 0.0000000000000000, -0.0057068126825056 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 115, 116, 117, 118 ] - atom: 29 pair_distance: 5.03584462 displacements: - [ 0.0082117165688298, 0.0000000000000000, 0.0057068126825056 ] - [ -0.0082117165688298, 0.0000000000000000, -0.0057068126825056 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 119, 120, 121, 122 ] - atom: 30 pair_distance: 10.22250399 displacements: - [ 0.0082117165688298, 0.0000000000000000, 0.0057068126825056 ] - [ -0.0082117165688298, 0.0000000000000000, -0.0057068126825056 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 123, 124, 125, 126 ] - atom: 31 pair_distance: 8.26798635 displacements: - [ 0.0082117165688298, 0.0000000000000000, 0.0057068126825056 ] - [ -0.0082117165688298, 0.0000000000000000, -0.0057068126825056 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 127, 128, 129, 130 ] - atom: 32 pair_distance: 8.26798635 displacements: - [ 0.0082117165688298, 0.0000000000000000, 0.0057068126825056 ] - [ -0.0082117165688298, 0.0000000000000000, -0.0057068126825056 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 131, 132, 133, 134 ] - atom: 33 pair_distance: 12.14493537 displacements: - [ 0.0082117165688298, 0.0000000000000000, 0.0057068126825056 ] - [ -0.0082117165688298, 0.0000000000000000, -0.0057068126825056 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 135, 136, 137, 138 ] - atom: 34 pair_distance: 8.26798635 displacements: - [ 0.0082117165688298, 0.0000000000000000, 0.0057068126825056 ] - [ -0.0082117165688298, 0.0000000000000000, -0.0057068126825056 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 139, 140, 141, 142 ] - atom: 35 pair_distance: 8.26798635 displacements: - [ 0.0082117165688298, 0.0000000000000000, 0.0057068126825056 ] - [ -0.0082117165688298, 0.0000000000000000, -0.0057068126825056 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 36 pair_distance: 12.14493537 displacements: - [ 0.0082117165688298, 0.0000000000000000, 0.0057068126825056 ] - [ -0.0082117165688298, 0.0000000000000000, -0.0057068126825056 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 147, 148, 149, 150 ] - atom: 37 pair_distance: 4.59722689 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 151, 152, 153, 154, 155, 156 ] - atom: 38 pair_distance: 4.59722689 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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