# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/96b24452-7b65-49a7-8a50-af7b96208721/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 NdTe2BrO5 / I4/mmm (139) / materials id 557410](https://mdr.nims.go.jp/datasets/39ee538d-7b0d-4ad4-9dff-e2b96b68d957) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 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: - 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symbol: O # 121 coordinates: [ 0.383257259908279, 0.383257259908279, 0.656894748103477 ] mass: 15.999400 reduced_to: 81 - symbol: O # 122 coordinates: [ 0.883257259908279, 0.383257259908279, 0.656894748103477 ] mass: 15.999400 reduced_to: 81 - symbol: O # 123 coordinates: [ 0.383257259908279, 0.883257259908279, 0.656894748103477 ] mass: 15.999400 reduced_to: 81 - symbol: O # 124 coordinates: [ 0.883257259908279, 0.883257259908279, 0.656894748103477 ] mass: 15.999400 reduced_to: 81 - symbol: O # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769123951980340 ] mass: 15.999400 reduced_to: 85 - symbol: O # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.769123951980340 ] mass: 15.999400 reduced_to: 85 - symbol: O # 127 coordinates: [ 0.000000000000000, 0.500000000000000, 0.769123951980340 ] mass: 15.999400 reduced_to: 85 - symbol: O # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.769123951980340 ] mass: 15.999400 reduced_to: 85 - symbol: O # 129 coordinates: [ 0.366742740091721, 0.133257259908278, 0.843105251896523 ] mass: 15.999400 reduced_to: 89 - symbol: O # 130 coordinates: [ 0.866742740091721, 0.133257259908278, 0.843105251896523 ] mass: 15.999400 reduced_to: 89 - symbol: O # 131 coordinates: [ 0.366742740091721, 0.633257259908279, 0.843105251896523 ] mass: 15.999400 reduced_to: 89 - symbol: O # 132 coordinates: [ 0.866742740091721, 0.633257259908279, 0.843105251896523 ] mass: 15.999400 reduced_to: 89 - symbol: O # 133 coordinates: [ 0.366742740091721, 0.366742740091721, 0.843105251896523 ] mass: 15.999400 reduced_to: 93 - symbol: O # 134 coordinates: [ 0.866742740091721, 0.366742740091721, 0.843105251896523 ] mass: 15.999400 reduced_to: 93 - symbol: O # 135 coordinates: [ 0.366742740091721, 0.866742740091721, 0.843105251896523 ] mass: 15.999400 reduced_to: 93 - symbol: O # 136 coordinates: [ 0.866742740091721, 0.866742740091721, 0.843105251896523 ] mass: 15.999400 reduced_to: 93 - symbol: O # 137 coordinates: [ 0.133257259908278, 0.366742740091721, 0.843105251896523 ] mass: 15.999400 reduced_to: 97 - symbol: O # 138 coordinates: [ 0.633257259908279, 0.366742740091721, 0.843105251896523 ] mass: 15.999400 reduced_to: 97 - symbol: O # 139 coordinates: [ 0.133257259908278, 0.866742740091721, 0.843105251896523 ] mass: 15.999400 reduced_to: 97 - symbol: O # 140 coordinates: [ 0.633257259908279, 0.866742740091721, 0.843105251896523 ] mass: 15.999400 reduced_to: 97 - symbol: O # 141 coordinates: [ 0.116742740091722, 0.383257259908279, 0.656894748103477 ] mass: 15.999400 reduced_to: 101 - symbol: O # 142 coordinates: [ 0.616742740091721, 0.383257259908279, 0.656894748103477 ] mass: 15.999400 reduced_to: 101 - symbol: O # 143 coordinates: [ 0.116742740091722, 0.883257259908279, 0.656894748103477 ] mass: 15.999400 reduced_to: 101 - symbol: O # 144 coordinates: [ 0.616742740091721, 0.883257259908279, 0.656894748103477 ] mass: 15.999400 reduced_to: 101nac: born_effective_charge: - # 1 (Nd) - [ 4.299665472777775, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.299665472777775, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.867128261111109 ] - # 2 (Nd) - [ 4.299665472777775, 0.000000000000000, 0.000000000000000 ] - 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atom: 29 pair_distance: 3.81396540 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 30 pair_distance: 6.59240113 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: [ 133, 134, 135, 136, 137, 138 ] - atom: 33 pair_distance: 7.45450739 displacements: - 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atom: 36 pair_distance: 9.19146893 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: [ 151, 152, 153, 154 ] - atom: 37 pair_distance: 7.07447758 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: [ 155, 156, 157, 158, 159, 160 ] - atom: 38 pair_distance: 8.88603700 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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