# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/3dec88d4-1620-4774-96e3-af0dbe56e1c5/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 Rb2SnAs2 / Ibam (72) / materials id 8931](https://mdr.nims.go.jp/datasets/87ade956-3053-484f-b5a4-dc6e71a44299) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -3.702049915000000, 7.026611714999999, 3.460967075000000 ] # a - 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symbol: Sn # 117 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416666666666667 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 118 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416666666666667 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 103nac: born_effective_charge: - # 1 (As) - [ -1.654766688000000, -0.481596590000000, 0.000000000000000 ] - [ -0.540698350000000, -1.626359748000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.431078080000001 ] - # 2 (As) - [ -1.654766688000000, 0.481596590000000, 0.000000000000000 ] - [ 0.540698350000000, -1.626359748000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.431078080000001 ] - # 3 (As) - [ -1.654766688000000, -0.481596590000000, 0.000000000000000 ] - 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[ 0.000000000000000, 0.000000000000000, 1.247030509999999 ] - # 9 (Sn) - [ 0.727245612000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.854814711999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.368095139999999 ] - # 10 (Sn) - [ 0.727245612000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.854814711999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.368095139999999 ] dielectric_constant: - [ 6.143486980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.059585370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.568223130000000 ] 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: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - 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atom: 4 pair_distance: 10.13577164 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: [ 33, 34, 35, 36, 37, 38 ] - atom: 7 pair_distance: 5.50677628 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 8 pair_distance: 5.50677628 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 9 pair_distance: 8.84521099 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: 8.84521099 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 ] - 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atom: 15 pair_distance: 11.20201335 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 16 pair_distance: 12.84726610 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 19 pair_distance: 5.86270382 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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atom: 22 pair_distance: 10.72119814 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 25 pair_distance: 8.66352924 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: [ 99, 100, 101, 102, 103, 104 ] - atom: 26 pair_distance: 8.66352924 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 31 pair_distance: 4.54756241 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: [ 119, 120, 121, 122, 123, 124 ] - atom: 32 pair_distance: 8.68913219 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: [ 125, 126, 127, 128, 129, 130 ] - atom: 33 pair_distance: 10.79382549 displacements: - 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atom: 38 pair_distance: 3.98013601 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 39 pair_distance: 8.88865604 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: [ 147, 148, 149, 150, 151, 152 ] - atom: 40 pair_distance: 7.98465121 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 45 pair_distance: 9.91703072 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: [ 167, 168, 169, 170, 171, 172 ] - atom: 46 pair_distance: 11.74370646 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: [ 173, 174, 175, 176, 177, 178 ] - atom: 49 pair_distance: 3.69833064 displacements: - 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atom: 56 pair_distance: 5.54321370 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: 11.99982868 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 211, 212, 213, 214 ] - atom: 58 pair_distance: 11.24960279 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - 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atom: 70 pair_distance: 7.94018442 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: [ 253, 254, 255, 256, 257, 258 ] - atom: 73 pair_distance: 8.10246339 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 259, 260, 261, 262 ] - atom: 74 pair_distance: 6.94316840 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - 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atom: 66 pair_distance: 10.14464042 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: [ 8081, 8082, 8083, 8084, 8085, 8086 ] - atom: 67 pair_distance: 5.41642622 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: [ 8087, 8088, 8089, 8090, 8091, 8092 ] - atom: 68 pair_distance: 8.15865001 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: [ 8093, 8094, 8095, 8096, 8097, 8098 ] - atom: 69 pair_distance: 7.30029172 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: [ 8099, 8100, 8101, 8102, 8103, 8104 ] - atom: 70 pair_distance: 9.51420812 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: [ 8105, 8106, 8107, 8108, 8109, 8110 ] - atom: 71 pair_distance: 10.06019043 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: [ 8111, 8112, 8113, 8114, 8115, 8116 ] - atom: 72 pair_distance: 11.76576936 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: [ 8117, 8118, 8119, 8120, 8121, 8122 ] - atom: 97 pair_distance: 0.00000000 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 8123, 8124, 8125 ] - atom: 98 pair_distance: 7.40409983 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 8126, 8127, 8128 ] - atom: 99 pair_distance: 6.92193415 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 8129, 8130, 8131 ] - atom: 100 pair_distance: 10.13577164 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 8132, 8133, 8134 ] - atom: 101 pair_distance: 6.92193415 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 8135, 8136, 8137 ] - atom: 102 pair_distance: 10.13577164 displacements: - [ 0.0058060151865596, 0.0000000000000000, 0.0081418786317065 ] - [ -0.0058060151865596, 0.0000000000000000, -0.0081418786317065 ] - 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