# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/2d714b22-74da-4002-8bd6-9bbed4e2c149/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 Rb2SnTe5 / I4/mcm (140) / materials id 28520](https://mdr.nims.go.jp/datasets/df2f95c5-ea03-469a-8e3a-29801b212ee7) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mcm" number: 140 Hall_symbol: "-I 4 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Te # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 85nac: born_effective_charge: - # 1 (Rb) - [ 1.351239778749999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.351239778749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.268000790000001 ] - # 2 (Rb) - [ 1.351239778749999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.351239778749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.268000790000001 ] - # 3 (Rb) - [ 1.576755038750000, -0.406271860000000, 0.000000000000000 ] - [ 0.406271860000000, 1.576755038750000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.043542050000000 ] - # 4 (Rb) - [ 1.576755038750000, 0.406271860000000, 0.000000000000000 ] - [ -0.406271860000000, 1.576755038750000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.043542050000000 ] - # 5 (Sn) - [ 1.326496868749999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.326496868749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.844677270000004 ] - # 6 (Sn) - [ 1.326496868749999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.326496868749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.844677270000004 ] - # 7 (Te) - [ -1.575391111250000, -0.595819100000000, 1.205003869999999 ] - [ -0.595819100000000, -1.575391111250000, 1.205003869999999 ] - [ 1.439456660000000, 1.439456660000000, -3.743003990000001 ] - # 8 (Te) - [ -1.575391111250000, 0.595819100000000, -1.205003869999999 ] - [ 0.595819100000000, -1.575391111250000, 1.205003869999999 ] - [ -1.439456660000000, 1.439456660000000, -3.743003990000001 ] - # 9 (Te) - [ -1.575391111250000, 0.595819100000000, 1.205003869999999 ] - [ 0.595819100000000, -1.575391111250000, -1.205003869999999 ] - [ 1.439456660000000, -1.439456660000000, -3.743003990000001 ] - # 10 (Te) - [ -1.575391111250000, -0.595819100000000, -1.205003869999999 ] - [ -0.595819100000000, -1.575391111250000, -1.205003869999999 ] - [ -1.439456660000000, -1.439456660000000, -3.743003990000001 ] - # 11 (Te) - [ -1.575391111250000, -0.595819100000000, -1.205003869999999 ] - [ -0.595819100000000, -1.575391111250000, -1.205003869999999 ] - [ -1.439456660000000, -1.439456660000000, -3.743003990000001 ] - # 12 (Te) - [ -1.575391111250000, 0.595819100000000, 1.205003869999999 ] - [ 0.595819100000000, -1.575391111250000, -1.205003869999999 ] - [ 1.439456660000000, -1.439456660000000, -3.743003990000001 ] - # 13 (Te) - [ -1.575391111250000, 0.595819100000000, -1.205003869999999 ] - [ 0.595819100000000, -1.575391111250000, 1.205003869999999 ] - [ -1.439456660000000, 1.439456660000000, -3.743003990000001 ] - # 14 (Te) - [ -1.575391111250000, -0.595819100000000, 1.205003869999999 ] - [ -0.595819100000000, -1.575391111250000, 1.205003869999999 ] - [ 1.439456660000000, 1.439456660000000, -3.743003990000001 ] - # 15 (Te) - [ 2.047072758749999, 3.718592659999999, 0.000000000000000 ] - [ 3.718592659999999, 2.047072758749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.815795850000001 ] - # 16 (Te) - [ 2.047072758749999, -3.718592659999999, 0.000000000000000 ] - [ -3.718592659999999, 2.047072758749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.815795850000001 ] dielectric_constant: - [ 11.567508710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.567508710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 26.530178659999994 ] 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: - 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atom: 5 pair_distance: 6.09952608 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: 6 pair_distance: 6.09952608 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: [ 39, 40, 41, 42, 43, 44 ] - atom: 9 pair_distance: 3.87290787 displacements: - 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atom: 34 pair_distance: 4.31301625 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 120, 121, 122 ] - atom: 35 pair_distance: 9.64419753 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 123, 124, 125 ] - atom: 36 pair_distance: 9.64419753 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 126, 127, 128 ] - atom: 37 pair_distance: 4.31301625 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 141, 142, 143, 144, 145, 146 ] - atom: 42 pair_distance: 12.36964864 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: 45 pair_distance: 8.86565116 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 153, 154, 155 ] - atom: 46 pair_distance: 8.86565116 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 156, 157, 158 ] - atom: 47 pair_distance: 12.36964864 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 159, 160, 161 ] - atom: 48 pair_distance: 12.36964864 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 162, 163, 164 ] - atom: 49 pair_distance: 7.81767685 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 201, 202, 203, 204, 205, 206 ] - atom: 56 pair_distance: 9.35776964 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: [ 207, 208, 209, 210, 211, 212 ] - atom: 57 pair_distance: 9.35776964 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: [ 213, 214, 215, 216, 217, 218 ] - atom: 58 pair_distance: 6.29374269 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: [ 219, 220, 221, 222, 223, 224 ] - atom: 59 pair_distance: 7.81767685 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: [ 225, 226, 227, 228, 229, 230 ] - atom: 60 pair_distance: 3.62759090 displacements: - 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atom: 121 pair_distance: 9.85910137 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 7238, 7239, 7240, 7241 ] - atom: 122 pair_distance: 9.85910137 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 7242, 7243, 7244, 7245 ] - atom: 125 pair_distance: 7.74581573 displacements: - [ 0.0074404911378246, 0.0000000000000000, 0.0066812492565353 ] - [ -0.0074404911378246, 0.0000000000000000, -0.0066812492565353 ] displacement_ids: [ 7246, 7247 ] - atom: 126 pair_distance: 11.59336440 displacements: - [ 0.0074404911378246, 0.0000000000000000, 0.0066812492565353 ] - [ -0.0074404911378246, 0.0000000000000000, -0.0066812492565353 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 7248, 7249, 7250 ] - atom: 128 pair_distance: 14.45041643 displacements: - [ 0.0074404911378246, 0.0000000000000000, 0.0066812492565353 ] - [ -0.0074404911378246, 0.0000000000000000, -0.0066812492565353 ] displacement_ids: [ 7251, 7252 ]displacement_pair_info: number_of_singles: 20 number_of_pairs: 7232 duplicated_supercell_ids: # 0 means perfect supercell - [ 1181, 45 ] - [ 1597, 46 ] - [ 1182, 429 ] - [ 1598, 430 ] - [ 3173, 119 ] - [ 3174, 503 ] - [ 2407, 841 ] - [ 2791, 842 ] - [ 3177, 845 ] - [ 3397, 846 ] - [ 3178, 1041 ] - [ 3398, 1042 ] - [ 3613, 165 ] - [ 4381, 166 ] - [ 5149, 169 ] - [ 5565, 170 ] - [ 3614, 549 ] - [ 4382, 550 ] - [ 5150, 553 ] - [ 5566, 554 ] - [ 3617, 865 ] - [ 4385, 866 ] - [ 5153, 869 ] - [ 5569, 870 ] - [ 3618, 1061 ] - [ 4386, 1062 ] - [ 5154, 1065 ] - [ 5570, 1066 ] - [ 5981, 261 ] - [ 6397, 262 ] - [ 6813, 265 ] - 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