# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a67b4aff-2182-4a32-85d7-4f3e2dc7dc85/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 NaTlO2 / I4_1/amd (141) / materials id 36234](https://mdr.nims.go.jp/datasets/b7581cd6-e1e1-4bc7-8371-8a862bcb708c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"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, 2 ]primitive_cell: lattice: - [ -2.395829175000001, 2.395829175000001, 4.691530365000000 ] # a - [ 2.395829175000001, -2.395829175000001, 4.691530365000000 ] # b - [ 2.395829175000001, 2.395829175000001, -4.691530365000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: O # 3 coordinates: [ 0.770246630782730, 0.770246630782730, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.979753369217270, 0.479753369217270, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.229753369217270, 0.229753369217270, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.520246630782730, 0.020246630782730, 0.500000000000000 ] mass: 15.999400 - symbol: Tl # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 204.383300 - symbol: Tl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.208696014397604, 0.106575032260289 ] # a* - [ 0.208696014397604, 0.000000000000000, 0.106575032260289 ] # b* - [ 0.208696014397604, 0.208696014397604, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.791658350000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.791658350000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.383060730000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.270246630782730 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.479753369217270 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229753369217270 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.020246630782730 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770246630782730 ] mass: 15.999400 reduced_to: 5 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.979753369217270 ] mass: 15.999400 reduced_to: 6 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.729753369217270 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.520246630782730 ] mass: 15.999400 reduced_to: 8 - symbol: Tl # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 14 - symbol: Tl # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 14supercell: lattice: - [ 9.583316700000003, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.583316700000003, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.766121460000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: O # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.135123315391365 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.135123315391365 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.135123315391365 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.135123315391365 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.635123315391365 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.635123315391365 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.635123315391365 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.635123315391365 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.239876684608635 ] mass: 15.999400 reduced_to: 41 - 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symbol: O # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.760123315391365 ] mass: 15.999400 reduced_to: 57 - symbol: Tl # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 105nac: born_effective_charge: - # 1 (Na) - [ 1.005499979999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.005499979999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.252222719999999 ] - # 2 (Na) - [ 1.005499979999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.005499979999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.252222719999999 ] - # 3 (O) - [ -3.106372469999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.449640720000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.157123330000000 ] - # 4 (O) - [ -3.106372469999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.449640720000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.157123330000000 ] - # 5 (O) - [ -1.449640720000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.106372469999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.157123330000000 ] - # 6 (O) - [ -1.449640720000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.106372469999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.157123330000000 ] - 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atom: 109 pair_distance: 7.43394418 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5003, 5004, 5005, 5006 ] - atom: 110 pair_distance: 8.84440590 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5007, 5008, 5009, 5010 ] - atom: 113 pair_distance: 5.78709357 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: [ 5011, 5012, 5013, 5014, 5015, 5016 ] - atom: 117 pair_distance: 5.78709357 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: [ 5017, 5018, 5019, 5020, 5021, 5022 ] - atom: 121 pair_distance: 3.35300041 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5023, 5024, 5025, 5026 ] - atom: 123 pair_distance: 5.84829902 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5027, 5028, 5029, 5030 ] - atom: 125 pair_distance: 7.43394418 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5031, 5032, 5033, 5034 ] - atom: 127 pair_distance: 8.84440590 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5035, 5036, 5037, 5038 ]displacement_pair_info: number_of_singles: 14 number_of_pairs: 5024 duplicated_supercell_ids: # 0 means perfect supercell - [ 4561, 1093 ] - [ 4801, 1094 ] - [ 4562, 1333 ] - [ 4802, 1334 ] - [ 4621, 3365 ] - [ 4861, 3366 ] - [ 4622, 3605 ] - [ 4862, 3606 ]