# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/781ea8c9-d33a-4ee3-946a-a74a6cb21467/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 Ba2CaI6 / P2_1/c (14) / materials id 766343](https://mdr.nims.go.jp/datasets/456f86c8-c826-47a9-82a8-fd09578a388d) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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, 1 ]primitive_cell: lattice: - [ 8.186047530000000, 0.000000000000000, 0.421107410000000 ] # a - [ 0.000000000000000, 7.965336250000000, 0.000000000000000 ] # b - 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symbol: Ca # 10 coordinates: [ 0.855668990000000, 0.446330980000000, 0.919352400000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.144331010000000, 0.553669020000000, 0.080647600000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.144331010000000, 0.946330980000000, 0.580647600000000 ] mass: 40.078000 - symbol: I # 13 coordinates: [ 0.020732430000000, 0.851661770000000, 0.156966520000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.904620330000000, 0.353886370000000, 0.166282400000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.936712710000000, 0.746728950000000, 0.995625760000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.020732430000000, 0.648338230000000, 0.656966520000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.904620330000000, 0.146113630000000, 0.666282400000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.936712710000000, 0.753271050000000, 0.495625760000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.579644640000000, 0.279932100000000, 0.465672110000000 ] mass: 126.904470 - 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[ 8.186047530000000, 0.000000000000000, 0.421107410000000 ] # a - [ 0.000000000000000, 7.965336250000000, 0.000000000000000 ] # b - [ 0.673948170000000, 0.000000000000000, 24.521521029999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.785715920000000, 0.654630840000000, 0.265744430000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.712597760000000, 0.049424910000000, 0.082304760000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.785715920000000, 0.845369160000000, 0.765744430000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.712597760000000, 0.450575090000000, 0.582304760000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.287402240000000, 0.549424910000000, 0.417695240000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.214284080000000, 0.154630840000000, 0.234255570000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.287402240000000, 0.950575090000000, 0.917695240000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.214284080000000, 0.345369160000000, 0.734255570000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.855668990000000, 0.053669020000000, 0.419352400000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.855668990000000, 0.446330980000000, 0.919352400000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.144331010000000, 0.553669020000000, 0.080647600000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.144331010000000, 0.946330980000000, 0.580647600000000 ] mass: 40.078000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.020732430000000, 0.851661770000000, 0.156966520000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.904620330000000, 0.353886370000000, 0.166282400000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.936712710000000, 0.746728950000000, 0.995625760000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.020732430000000, 0.648338230000000, 0.656966520000000 ] mass: 126.904470 reduced_to: 16 - 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symbol: I # 35 coordinates: [ 0.095379670000000, 0.646113630000000, 0.833717600000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.979267570000000, 0.148338230000000, 0.843033480000000 ] mass: 126.904470 reduced_to: 36supercell: lattice: - [ 16.372095059999999, 0.000000000000000, 0.842214820000000 ] # a - [ 0.000000000000000, 15.930672500000000, 0.000000000000000 ] # b - [ 0.673948170000000, 0.000000000000000, 24.521521029999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.392857960000000, 0.327315420000000, 0.265744430000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.892857960000000, 0.327315420000000, 0.265744430000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.392857960000000, 0.827315420000000, 0.265744430000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.892857960000000, 0.827315420000000, 0.265744430000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.356298880000000, 0.024712455000000, 0.082304760000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.856298880000000, 0.024712455000000, 0.082304760000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.356298880000000, 0.524712455000000, 0.082304760000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.856298880000000, 0.524712455000000, 0.082304760000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.392857960000000, 0.422684580000000, 0.765744430000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.892857960000000, 0.422684580000000, 0.765744430000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.392857960000000, 0.922684580000000, 0.765744430000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.892857960000000, 0.922684580000000, 0.765744430000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.356298880000000, 0.225287545000000, 0.582304760000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.856298880000000, 0.225287545000000, 0.582304760000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.356298880000000, 0.725287545000000, 0.582304760000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.856298880000000, 0.725287545000000, 0.582304760000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.143701120000000, 0.274712455000000, 0.417695240000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.643701120000000, 0.274712455000000, 0.417695240000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.143701120000000, 0.774712455000000, 0.417695240000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.643701120000000, 0.774712455000000, 0.417695240000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.107142040000000, 0.077315420000000, 0.234255570000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.607142040000000, 0.077315420000000, 0.234255570000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.107142040000000, 0.577315420000000, 0.234255570000000 ] mass: 137.327000 reduced_to: 21 - 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