# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/fde6cb01-e8b0-460b-8fd8-e5a661da74d8/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 PaTlO3 / Pm-3m (221) / materials id 862832](https://mdr.nims.go.jp/datasets/43e08307-7efc-4d6a-a823-5a85417818cf) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.356066310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.356066310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.356066310000000 ] # c points: - symbol: Pa # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 231.035880 - symbol: Tl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.229564916793014, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.229564916793014, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.229564916793014 ] # c*unit_cell: lattice: - [ 4.356066310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.356066310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.356066310000000 ] # c points: - symbol: Pa # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5supercell: lattice: - [ 13.068198930000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.068198930000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.068198930000001 ] # c points: - symbol: Pa # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 231.035880 reduced_to: 1 - 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symbol: Tl # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 204.383300 reduced_to: 28 - symbol: Tl # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 204.383300 reduced_to: 28 - symbol: O # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - 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symbol: O # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 127 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 128 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 129 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 130 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 131 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 132 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 133 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 134 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 135 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 109nac: born_effective_charge: - # 1 (Pa) - [ 6.942644320000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.942644320000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.942644320000002 ] - # 2 (Tl) - [ 1.994629200000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.994629200000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.994629200000003 ] - # 3 (O) - [ -1.677817320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.677817320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.581638880000005 ] - # 4 (O) - [ -1.677817320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.581638880000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.677817320000000 ] - # 5 (O) - [ -5.581638880000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.677817320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.677817320000000 ] dielectric_constant: - [ 6.039610990000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.039610990000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.039610990000003 ] 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: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 9, 10 ] - atom: 2 pair_distance: 4.35606631 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 11, 12 ] - atom: 3 pair_distance: 4.35606631 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 13, 14 ] - atom: 4 pair_distance: 4.35606631 displacements: - 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