# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e11f0d8e-1735-443a-8365-b27f8033ed7c/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 Mg2H4Ru / Cmcm (63) / materials id 643023](https://mdr.nims.go.jp/datasets/130c42fb-82f3-40b5-9eb5-111a6cf951be) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.449811025000000, -4.201815705000000, 0.000000000000000 ] # a - 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symbol: Ru # 98 coordinates: [ 0.750000000000000, 0.630553984834622, 0.125000000000000 ] mass: 101.070000 reduced_to: 97 - symbol: Ru # 99 coordinates: [ 0.250000000000000, 0.630553984834622, 0.625000000000000 ] mass: 101.070000 reduced_to: 97 - symbol: Ru # 100 coordinates: [ 0.750000000000000, 0.630553984834622, 0.625000000000000 ] mass: 101.070000 reduced_to: 97 - symbol: Ru # 101 coordinates: [ 0.250000000000000, 0.369446015165378, 0.375000000000000 ] mass: 101.070000 reduced_to: 101 - symbol: Ru # 102 coordinates: [ 0.750000000000000, 0.369446015165378, 0.375000000000000 ] mass: 101.070000 reduced_to: 101 - symbol: Ru # 103 coordinates: [ 0.250000000000000, 0.369446015165378, 0.875000000000000 ] mass: 101.070000 reduced_to: 101 - symbol: Ru # 104 coordinates: [ 0.750000000000000, 0.369446015165378, 0.875000000000000 ] mass: 101.070000 reduced_to: 101 - symbol: Ru # 105 coordinates: [ 0.000000000000000, 0.130553984834622, 0.125000000000000 ] mass: 101.070000 reduced_to: 97 - symbol: Ru # 106 coordinates: [ 0.500000000000000, 0.130553984834622, 0.125000000000000 ] mass: 101.070000 reduced_to: 97 - symbol: Ru # 107 coordinates: [ 0.000000000000000, 0.130553984834622, 0.625000000000000 ] mass: 101.070000 reduced_to: 97 - symbol: Ru # 108 coordinates: [ 0.500000000000000, 0.130553984834622, 0.625000000000000 ] mass: 101.070000 reduced_to: 97 - symbol: Ru # 109 coordinates: [ 0.000000000000000, 0.869446015165378, 0.375000000000000 ] mass: 101.070000 reduced_to: 101 - symbol: Ru # 110 coordinates: [ 0.500000000000000, 0.869446015165378, 0.375000000000000 ] mass: 101.070000 reduced_to: 101 - symbol: Ru # 111 coordinates: [ 0.000000000000000, 0.869446015165378, 0.875000000000000 ] mass: 101.070000 reduced_to: 101 - symbol: Ru # 112 coordinates: [ 0.500000000000000, 0.869446015165378, 0.875000000000000 ] mass: 101.070000 reduced_to: 101nac: born_effective_charge: - # 1 (Mg) - [ 1.864705358571429, -0.779398790000000, 0.000000000000000 ] - [ -1.034452170000000, 1.787417308571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.123759267142857 ] - # 2 (Mg) - [ 1.864705358571429, 0.779398790000000, 0.000000000000000 ] - [ 1.034452170000000, 1.787417308571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.123759267142857 ] - # 3 (Mg) - [ 1.864705358571429, -0.779398790000000, 0.000000000000000 ] - [ -1.034452170000000, 1.787417308571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.123759267142857 ] - # 4 (Mg) - [ 1.864705358571429, 0.779398790000000, 0.000000000000000 ] - [ 1.034452170000000, 1.787417308571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.123759267142857 ] - # 5 (H) - [ -0.697537711428571, 0.054935080000000, 0.000000000000000 ] - [ -0.046804290000000, 0.144572688571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.313992457142857 ] - # 6 (H) - [ -0.697537711428571, -0.054935080000000, 0.000000000000000 ] - [ 0.046804290000000, 0.144572688571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.313992457142857 ] - # 7 (H) - [ -0.697537711428571, 0.054935080000000, 0.000000000000000 ] - [ -0.046804290000000, 0.144572688571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.313992457142857 ] - # 8 (H) - [ -0.697537711428571, -0.054935080000000, 0.000000000000000 ] - [ 0.046804290000000, 0.144572688571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.313992457142857 ] - # 9 (H) - [ -0.003732851428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.383847071428571, 0.546523310000000 ] - [ 0.000000000000000, 0.608729320000000, -0.346510632857143 ] - # 10 (H) - [ -0.003732851428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.383847071428571, 0.546523310000000 ] - [ 0.000000000000000, 0.608729320000000, -0.346510632857143 ] - # 11 (H) - [ -0.003732851428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.383847071428571, -0.546523310000000 ] - [ 0.000000000000000, -0.608729320000000, -0.346510632857143 ] - # 12 (H) - [ -0.003732851428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.383847071428571, -0.546523310000000 ] - [ 0.000000000000000, -0.608729320000000, -0.346510632857143 ] - # 13 (Ru) - [ -2.326869591428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.096285851428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.182482182857143 ] - # 14 (Ru) - [ -2.326869591428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.096285851428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.182482182857143 ] dielectric_constant: - [ 5.895056230000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.727123679999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.094734160000000 ] 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: - [ 0.0082357126852635, 0.0000000000000000, 0.0056721280456095 ] - [ -0.0082357126852635, 0.0000000000000000, -0.0056721280456095 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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atom: 9 pair_distance: 5.19161786 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: [ 53, 54, 55, 56, 57, 58 ] - atom: 10 pair_distance: 4.45669627 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: [ 59, 60, 61, 62, 63, 64 ] - atom: 13 pair_distance: 3.96366195 displacements: - 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atom: 16 pair_distance: 5.58575970 displacements: - [ 0.0082357126852635, 0.0000000000000000, 0.0056721280456095 ] - [ -0.0082357126852635, 0.0000000000000000, -0.0056721280456095 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 17 pair_distance: 5.43658453 displacements: - [ 0.0082357126852635, 0.0000000000000000, 0.0056721280456095 ] - [ -0.0082357126852635, 0.0000000000000000, -0.0056721280456095 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 18 pair_distance: 5.43658453 displacements: - [ 0.0082357126852635, 0.0000000000000000, 0.0056721280456095 ] - [ -0.0082357126852635, 0.0000000000000000, -0.0056721280456095 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 19 pair_distance: 7.22061639 displacements: - [ 0.0082357126852635, 0.0000000000000000, 0.0056721280456095 ] - [ -0.0082357126852635, 0.0000000000000000, -0.0056721280456095 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 20 pair_distance: 7.22061639 displacements: - [ 0.0082357126852635, 0.0000000000000000, 0.0056721280456095 ] - [ -0.0082357126852635, 0.0000000000000000, -0.0056721280456095 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 21 pair_distance: 4.57354537 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: 33 pair_distance: 2.12865215 displacements: - [ 0.0082357126852635, 0.0000000000000000, 0.0056721280456095 ] - [ -0.0082357126852635, 0.0000000000000000, -0.0056721280456095 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 137, 138, 139, 140 ] - atom: 34 pair_distance: 7.01244285 displacements: - [ 0.0082357126852635, 0.0000000000000000, 0.0056721280456095 ] - [ -0.0082357126852635, 0.0000000000000000, -0.0056721280456095 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 141, 142, 143, 144 ] - atom: 35 pair_distance: 5.20691941 displacements: - [ 0.0082357126852635, 0.0000000000000000, 0.0056721280456095 ] - [ -0.0082357126852635, 0.0000000000000000, -0.0056721280456095 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 145, 146, 147, 148 ] - atom: 36 pair_distance: 8.47084437 displacements: - [ 0.0082357126852635, 0.0000000000000000, 0.0056721280456095 ] - [ -0.0082357126852635, 0.0000000000000000, -0.0056721280456095 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 149, 150, 151, 152 ] - atom: 37 pair_distance: 2.39849570 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: [ 153, 154, 155, 156, 157, 158 ] - atom: 38 pair_distance: 7.09901234 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 52 pair_distance: 6.15098886 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: [ 211, 212, 213, 214, 215, 216 ] - atom: 53 pair_distance: 5.05114135 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: [ 217, 218, 219, 220, 221, 222 ] - atom: 54 pair_distance: 6.76543007 displacements: - 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atom: 67 pair_distance: 6.35232262 displacements: - [ 0.0082357126852635, 0.0000000000000000, 0.0056721280456095 ] - [ -0.0082357126852635, 0.0000000000000000, -0.0056721280456095 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 249, 250, 251, 252 ] - atom: 68 pair_distance: 6.11477006 displacements: - [ 0.0082357126852635, 0.0000000000000000, 0.0056721280456095 ] - [ -0.0082357126852635, 0.0000000000000000, -0.0056721280456095 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 253, 254, 255, 256 ] - atom: 69 pair_distance: 5.89116857 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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