# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/93e3d439-2f91-4b80-84e2-205222ce5d16/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 [Ab-initio phonon calculation for K2TeBr6 / P2_1/c (14) / materials id 22963](https://mdr.nims.go.jp/datasets/b739cc82-f4bd-4da1-8796-28f6360e0f8c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.431482780000000, 0.000000000000000, 0.016296100000000 ] # a - [ 0.000000000000000, 7.732311020000000, 0.000000000000000 ] # b - 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symbol: Br # 122 coordinates: [ 0.910669220000000, 0.497287360000000, 0.374115750000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 123 coordinates: [ 0.410669220000000, 0.997287360000000, 0.374115750000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 124 coordinates: [ 0.910669220000000, 0.997287360000000, 0.374115750000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 125 coordinates: [ 0.410669220000000, 0.497287360000000, 0.874115750000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 126 coordinates: [ 0.910669220000000, 0.497287360000000, 0.874115750000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 127 coordinates: [ 0.410669220000000, 0.997287360000000, 0.874115750000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 128 coordinates: [ 0.910669220000000, 0.997287360000000, 0.874115750000000 ] mass: 79.904000 reduced_to: 121 - symbol: Te # 129 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 130 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 131 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 132 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 134 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 135 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 136 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 129 - symbol: Te # 137 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 138 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 141 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 142 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 143 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 137 - symbol: Te # 144 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 137born_effective_charge:- # 1 (K) - [ 1.253582110000000, -0.072090270000000, 0.097906090000000 ] - [ -0.105579520000000, 1.226357900000000, -0.105133670000000 ] - [ -0.039781340000000, -0.171834180000000, 1.268316420000000 ]- # 2 (K) - [ 1.253582110000000, 0.072090270000000, 0.097906090000000 ] - [ 0.105579520000000, 1.226357900000000, 0.105133670000000 ] - [ -0.039781340000000, 0.171834180000000, 1.268316420000000 ]- # 3 (K) - [ 1.253582110000000, -0.072090270000000, 0.097906090000000 ] - [ -0.105579520000000, 1.226357900000000, -0.105133670000000 ] - [ -0.039781340000000, -0.171834180000000, 1.268316420000000 ]- # 4 (K) - [ 1.253582110000000, 0.072090270000000, 0.097906090000000 ] - [ 0.105579520000000, 1.226357900000000, 0.105133670000000 ] - [ -0.039781340000000, 0.171834180000000, 1.268316420000000 ]- # 5 (Br) - [ -0.645522620000000, -0.028969530000000, 0.252944810000000 ] - [ 0.042723410000000, -0.472392150000000, 0.018122330000000 ] - [ 0.386368590000000, 0.106210040000000, -2.264455970000000 ]- # 6 (Br) - [ -0.645522620000000, -0.028969530000000, 0.252944810000000 ] - [ 0.042723410000000, -0.472392150000000, 0.018122330000000 ] - [ 0.386368590000000, 0.106210040000000, -2.264455970000000 ]- # 7 (Br) - [ -1.685067110000000, -0.721053030000000, -0.252690980000000 ] - [ -0.829054790000000, -1.098720450000000, -0.185688680000000 ] - [ -0.195022110000000, -0.109306460000000, -0.590402900000000 ]- # 8 (Br) - [ -0.645522620000000, 0.028969530000000, 0.252944810000000 ] - [ -0.042723410000000, -0.472392150000000, -0.018122330000000 ] - [ 0.386368590000000, -0.106210040000000, -2.264455970000000 ]- # 9 (Br) - [ -1.685067110000000, -0.721053030000000, -0.252690980000000 ] - [ -0.829054790000000, -1.098720450000000, -0.185688680000000 ] - [ -0.195022110000000, -0.109306460000000, -0.590402900000000 ]- # 10 (Br) - [ -1.685067110000000, 0.721053030000000, -0.252690980000000 ] - [ 0.829054790000000, -1.098720450000000, 0.185688680000000 ] - [ -0.195022110000000, 0.109306460000000, -0.590402900000000 ]- # 11 (Br) - [ -1.084009840000000, 0.921898310000000, -0.225864730000000 ] - [ 0.722356380000000, -1.826727360000000, 0.267714130000000 ] - [ -0.097814510000000, 0.134920160000000, -0.595117980000000 ]- # 12 (Br) - [ -1.084009840000000, -0.921898310000000, -0.225864730000000 ] - [ -0.722356380000000, -1.826727360000000, -0.267714130000000 ] - [ -0.097814510000000, -0.134920160000000, -0.595117980000000 ]- # 13 (Br) - [ -1.084009840000000, 0.921898310000000, -0.225864730000000 ] - [ 0.722356380000000, -1.826727360000000, 0.267714130000000 ] - [ -0.097814510000000, 0.134920160000000, -0.595117980000000 ]- # 14 (Br) - [ -1.084009840000000, -0.921898310000000, -0.225864730000000 ] - [ -0.722356380000000, -1.826727360000000, -0.267714130000000 ] - [ -0.097814510000000, -0.134920160000000, -0.595117980000000 ]- # 15 (Br) - [ -1.685067110000000, 0.721053030000000, -0.252690980000000 ] - [ 0.829054790000000, -1.098720450000000, 0.185688680000000 ] - [ -0.195022110000000, 0.109306460000000, -0.590402900000000 ]- # 16 (Br) - [ -0.645522620000000, 0.028969530000000, 0.252944810000000 ] - [ -0.042723410000000, -0.472392150000000, -0.018122330000000 ] - [ 0.386368590000000, -0.106210040000000, -2.264455970000000 ]- # 17 (Te) - [ 4.322034930000000, 0.185637430000000, 0.255409610000000 ] - [ -0.112308270000000, 4.342964100000000, 0.059797450000000 ] - [ -0.107501260000000, -0.097205090000000, 4.363320870000000 ]- # 18 (Te) - [ 4.322034930000000, -0.185637430000000, 0.255409610000000 ] - [ 0.112308270000000, 4.342964100000000, -0.059797450000000 ] - [ -0.107501260000000, 0.097205090000000, 4.363320870000000 ]dielectric_constant: - [ 4.063474160000000, 0.000000000000000, 0.006729890000000 ] - [ 0.000000000000000, 4.050425090000000, 0.000000000000000 ] - [ 0.006732220000000, 0.000000000000000, 4.087660900000000 ]displacements:- atom: 1 displacement: [ 0.0099999759572108, 0.0000000000000000, 0.0000219284109269 ] forces: - [ -0.0096282100000000, 0.0018626300000000, -0.0018025900000000 ] - [ 0.0010263100000000, -0.0001680600000000, -0.0009247700000000 ] - [ 0.0001828500000000, -0.0002042300000000, -0.0009531600000000 ] - [ 0.0003008500000000, -0.0001492400000000, -0.0009491800000000 ] - [ 0.0002883700000000, -0.0001581900000000, -0.0009694900000000 ] - [ 0.0001905400000000, -0.0001423000000000, -0.0009634600000000 ] - [ 0.0002379300000000, -0.0001471400000000, -0.0009655100000000 ] - 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