# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/59f08262-c7c2-4139-8178-3480a6814fcd/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 CaH2 / Pnma (62) / materials id 23713](https://mdr.nims.go.jp/datasets/5edeb6e3-1f1b-43dd-929b-4f053354cbfe) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.759047490000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Ca # 133 coordinates: [ 0.380126129658505, 0.250000000000000, 0.305379248655142 ] mass: 40.078000 reduced_to: 133 - symbol: Ca # 134 coordinates: [ 0.880126129658505, 0.250000000000000, 0.305379248655142 ] mass: 40.078000 reduced_to: 133 - symbol: Ca # 135 coordinates: [ 0.380126129658505, 0.583333333333333, 0.305379248655142 ] mass: 40.078000 reduced_to: 133 - symbol: Ca # 136 coordinates: [ 0.880126129658505, 0.583333333333333, 0.305379248655142 ] mass: 40.078000 reduced_to: 133 - symbol: Ca # 137 coordinates: [ 0.380126129658505, 0.916666666666667, 0.305379248655142 ] mass: 40.078000 reduced_to: 133 - symbol: Ca # 138 coordinates: [ 0.880126129658505, 0.916666666666667, 0.305379248655142 ] mass: 40.078000 reduced_to: 133 - symbol: Ca # 139 coordinates: [ 0.380126129658505, 0.250000000000000, 0.805379248655142 ] mass: 40.078000 reduced_to: 133 - symbol: Ca # 140 coordinates: [ 0.880126129658505, 0.250000000000000, 0.805379248655142 ] mass: 40.078000 reduced_to: 133 - symbol: Ca # 141 coordinates: [ 0.380126129658505, 0.583333333333333, 0.805379248655142 ] mass: 40.078000 reduced_to: 133 - symbol: Ca # 142 coordinates: [ 0.880126129658505, 0.583333333333333, 0.805379248655142 ] mass: 40.078000 reduced_to: 133 - symbol: Ca # 143 coordinates: [ 0.380126129658505, 0.916666666666667, 0.805379248655142 ] mass: 40.078000 reduced_to: 133 - symbol: Ca # 144 coordinates: [ 0.880126129658505, 0.916666666666667, 0.805379248655142 ] mass: 40.078000 reduced_to: 133nac: born_effective_charge: - # 1 (H) - [ -0.948085160000000, 0.000000000000000, 0.026816030000000 ] - [ 0.000000000000000, -1.000574520000000, 0.000000000000000 ] - [ 0.055781010000000, 0.000000000000000, -0.980477820000000 ] - # 2 (H) - [ -0.948085160000000, 0.000000000000000, 0.026816030000000 ] - [ 0.000000000000000, -1.000574520000000, 0.000000000000000 ] - [ 0.055781010000000, 0.000000000000000, -0.980477820000000 ] - # 3 (H) - [ -0.948085160000000, 0.000000000000000, -0.026816030000000 ] - [ 0.000000000000000, -1.000574520000000, 0.000000000000000 ] - [ -0.055781010000000, 0.000000000000000, -0.980477820000000 ] - # 4 (H) - [ -0.948085160000000, 0.000000000000000, -0.026816030000000 ] - [ 0.000000000000000, -1.000574520000000, 0.000000000000000 ] - [ -0.055781010000000, 0.000000000000000, -0.980477820000000 ] - # 5 (H) - [ -0.931915560000000, 0.000000000000000, -0.025773330000000 ] - [ 0.000000000000000, -0.854770410000000, 0.000000000000000 ] - [ -0.045775200000000, 0.000000000000000, -0.982988370000000 ] - # 6 (H) - [ -0.931915560000000, 0.000000000000000, -0.025773330000000 ] - [ 0.000000000000000, -0.854770410000000, 0.000000000000000 ] - [ -0.045775200000000, 0.000000000000000, -0.982988370000000 ] - # 7 (H) - [ -0.931915560000000, 0.000000000000000, 0.025773330000000 ] - [ 0.000000000000000, -0.854770410000000, 0.000000000000000 ] - [ 0.045775200000000, 0.000000000000000, -0.982988370000000 ] - # 8 (H) - [ -0.931915560000000, 0.000000000000000, 0.025773330000000 ] - [ 0.000000000000000, -0.854770410000000, 0.000000000000000 ] - [ 0.045775200000000, 0.000000000000000, -0.982988370000000 ] - # 9 (Ca) - 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atom: 8 pair_distance: 8.79234530 displacements: - [ 0.0073813036720657, 0.0067465810675297, 0.0000000000000000 ] - [ -0.0073813036720657, -0.0067465810675297, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 9 pair_distance: 7.51354132 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: [ 47, 48, 49, 50, 51, 52 ] - atom: 10 pair_distance: 9.46678040 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 40 pair_distance: 6.98841277 displacements: - [ 0.0073813036720657, 0.0067465810675297, 0.0000000000000000 ] - [ -0.0073813036720657, -0.0067465810675297, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 155, 156, 157, 158 ] - atom: 43 pair_distance: 4.55835658 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: [ 159, 160, 161, 162, 163, 164 ] - atom: 44 pair_distance: 4.92023602 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 49 pair_distance: 2.59608275 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: [ 179, 180, 181, 182, 183, 184 ] - atom: 50 pair_distance: 5.33723287 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: [ 185, 186, 187, 188, 189, 190 ] - atom: 51 pair_distance: 5.60078889 displacements: - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 199, 200, 201, 202, 203, 204 ] - atom: 56 pair_distance: 7.13307825 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: [ 205, 206, 207, 208, 209, 210 ] - atom: 57 pair_distance: 7.33236570 displacements: - [ 0.0073813036720657, 0.0067465810675297, 0.0000000000000000 ] - [ -0.0073813036720657, -0.0067465810675297, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 211, 212, 213, 214 ] - atom: 58 pair_distance: 8.68964878 displacements: - 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atom: 127 pair_distance: 5.59193031 displacements: - [ 0.0073813036720657, 0.0067465810675297, 0.0000000000000000 ] - [ -0.0073813036720657, -0.0067465810675297, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10903, 10904, 10905, 10906 ] - atom: 128 pair_distance: 5.59193031 displacements: - [ 0.0073813036720657, 0.0067465810675297, 0.0000000000000000 ] - [ -0.0073813036720657, -0.0067465810675297, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10907, 10908, 10909, 10910 ] - atom: 129 pair_distance: 6.60183912 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 ] - 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