# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/3feac5ab-b373-4692-a262-ba7a3f2c0194/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 Mg2SnO4 / Imma (74) / materials id 34022](https://mdr.nims.go.jp/datasets/da6e28e7-4c5b-4ab1-94ee-e8f5badf3d6a) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Imma" number: 74 Hall_symbol: "-I 2b 2"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: - [ -3.030273499999999, 3.117826114999999, 4.311700585000000 ] # a - 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symbol: Sn # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 101nac: born_effective_charge: - # 1 (Mg) - [ 2.302226161428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.897486138571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.150241561428572 ] - # 2 (Mg) - [ 2.302226161428571, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.897486138571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.150241561428572 ] - # 3 (Mg) - [ 2.003231631428572, 0.000000000000000, -0.469710490000000 ] - [ 0.000000000000000, 1.919949078571428, 0.000000000000000 ] - [ -0.603834730000000, 0.000000000000000, 1.930723671428571 ] - # 4 (Mg) - [ 2.003231631428572, 0.000000000000000, 0.469710490000000 ] - [ 0.000000000000000, 1.919949078571428, 0.000000000000000 ] - [ 0.603834730000000, 0.000000000000000, 1.930723671428571 ] - # 5 (O) - [ -1.977775318571428, 0.000000000000000, -0.101854720000000 ] - [ 0.000000000000000, -2.236555221428572, 0.000000000000000 ] - [ -0.084449290000000, 0.000000000000000, -1.694817218571429 ] - # 6 (O) - [ -1.593261778571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.868535201428571, -0.065382520000000 ] - [ 0.000000000000000, -0.077285580000000, -2.063734768571428 ] - # 7 (O) - [ -1.977775318571428, 0.000000000000000, 0.101854720000000 ] - [ 0.000000000000000, -2.236555221428572, 0.000000000000000 ] - [ 0.084449290000000, 0.000000000000000, -1.694817218571429 ] - # 8 (O) - [ -1.593261778571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.868535201428571, 0.065382520000000 ] - [ 0.000000000000000, 0.077285580000000, -2.063734768571428 ] - # 9 (O) - [ -1.593261778571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.868535201428571, 0.065382520000000 ] - [ 0.000000000000000, 0.077285580000000, -2.063734768571428 ] - # 10 (O) - [ -1.593261778571429, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.868535201428571, -0.065382520000000 ] - [ 0.000000000000000, -0.077285580000000, -2.063734768571428 ] - # 11 (O) - [ -1.977775318571428, 0.000000000000000, 0.101854720000000 ] - [ 0.000000000000000, -2.236555221428572, 0.000000000000000 ] - [ 0.084449290000000, 0.000000000000000, -1.694817218571429 ] - # 12 (O) - [ -1.977775318571428, 0.000000000000000, -0.101854720000000 ] - [ 0.000000000000000, -2.236555221428572, 0.000000000000000 ] - [ -0.084449290000000, 0.000000000000000, -1.694817218571429 ] - # 13 (Sn) - [ 2.836616401428570, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.392745628571429, -0.143959610000000 ] - [ 0.000000000000000, -0.141376780000000, 3.436138741428571 ] - # 14 (Sn) - [ 2.836616401428570, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.392745628571429, 0.143959610000000 ] - [ 0.000000000000000, 0.141376780000000, 3.436138741428571 ] dielectric_constant: - [ 3.322512390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.685850360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.528548600000000 ] 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: - [ 0.0069696649083330, 0.0071710369588750, 0.0000000000000000 ] - [ -0.0069696649083330, -0.0071710369588750, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 15 pair_distance: 8.41053600 displacements: - [ 0.0069696649083330, 0.0071710369588750, 0.0000000000000000 ] - [ -0.0069696649083330, -0.0071710369588750, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 16 pair_distance: 7.23685020 displacements: - [ 0.0069696649083330, 0.0071710369588750, 0.0000000000000000 ] - [ -0.0069696649083330, -0.0071710369588750, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - atom: 17 pair_distance: 6.12324743 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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atom: 22 pair_distance: 3.59388386 displacements: - [ 0.0069696649083330, 0.0071710369588750, 0.0000000000000000 ] - [ -0.0069696649083330, -0.0071710369588750, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 23 pair_distance: 7.19717722 displacements: - [ 0.0069696649083330, 0.0071710369588750, 0.0000000000000000 ] - [ -0.0069696649083330, -0.0071710369588750, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 111, 112, 113, 114 ] - atom: 24 pair_distance: 7.19717722 displacements: - [ 0.0069696649083330, 0.0071710369588750, 0.0000000000000000 ] - [ -0.0069696649083330, -0.0071710369588750, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 115, 116, 117, 118 ] - atom: 25 pair_distance: 5.59597668 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: 26 pair_distance: 3.59858861 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: 29 pair_distance: 3.59858861 displacements: - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 191, 192, 193, 194, 195, 196 ] - atom: 46 pair_distance: 3.56353295 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: [ 197, 198, 199, 200, 201, 202 ] - atom: 47 pair_distance: 5.54111205 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: [ 203, 204, 205, 206, 207, 208 ] - atom: 48 pair_distance: 5.54111205 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: [ 209, 210, 211, 212, 213, 214 ] - atom: 49 pair_distance: 4.65431107 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: [ 215, 216, 217, 218, 219, 220 ] - atom: 50 pair_distance: 4.65431107 displacements: - 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