# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/df06de9f-e064-4e6d-bffb-5e2ad7f5480c/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 RbCaH3 / Pm-3m (221) / materials id 23949](https://mdr.nims.go.jp/datasets/e234477e-aac8-4875-9801-4897e5b6314f) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.449197749999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.449197749999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.449197749999998 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.224759620990099, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.224759620990099, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.224759620990099 ] # c*unit_cell: lattice: - [ 4.449197749999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.449197749999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.449197749999998 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 5supercell: lattice: - [ 13.347593249999994, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.347593249999994, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.347593249999994 ] # c points: - symbol: H # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.166666666666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.166666666666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.166666666666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.166666666666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.166666666666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: H # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: Ca # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Rb # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 85.467800 reduced_to: 109nac: born_effective_charge: - # 1 (H) - [ -0.877747270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.096047390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.877747270000000 ] - # 2 (H) - [ -0.877747270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.877747270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.096047390000000 ] - # 3 (H) - [ -1.096047390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.877747270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.877747270000000 ] - # 4 (Ca) - [ 1.753522439999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.753522439999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.753522439999999 ] - # 5 (Rb) - [ 1.098019490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.098019490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.098019490000000 ] dielectric_constant: - [ 3.361970020000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.361970020000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.361970020000001 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 9, 10 ] - atom: 2 pair_distance: 4.44919775 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 11, 12 ] - atom: 3 pair_distance: 4.44919775 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 13, 14 ] - atom: 4 pair_distance: 4.44919775 displacements: - 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