# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/85a8cee4-6cce-4366-a6b4-b8110e7c26ea/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 Tb(BiO2)3 / I2_13 (199) / materials id 757715](https://mdr.nims.go.jp/datasets/dfe27894-00a2-4d18-a464-20ffdb23e5cc) ## 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: "I2_13" number: 199 Hall_symbol: "I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.477084210000000, 5.477084210000000, 5.477084210000000 ] # a - [ 5.477084210000000, -5.477084210000000, 5.477084210000000 ] # b - [ 5.477084210000000, 5.477084210000000, -5.477084210000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000007020000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000007020000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.499992980000000, 0.499992980000000, 0.499992980000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.000000000000000, 0.000007020000000, 0.500000000000000 ] mass: 158.925350 - symbol: Bi # 5 coordinates: [ 0.968874590000000, 0.250000000000000, 0.218874590000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.718881090000000, 0.468881090000000, 0.250000000000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.781118910000000, 0.031118910000000, 0.750000000000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.750000000000000, 0.281125410000000, 0.531125410000000 ] mass: 208.980400 - symbol: Bi # 9 coordinates: [ 0.750000000000000, 0.781118910000000, 0.031118910000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.531125410000000, 0.750000000000000, 0.281125410000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.468881090000000, 0.250000000000000, 0.718881090000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.250000000000000, 0.718881090000000, 0.468881090000000 ] mass: 208.980400 - symbol: Bi # 13 coordinates: [ 0.250000000000000, 0.218874590000000, 0.968874590000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.281125410000000, 0.531125410000000, 0.750000000000000 ] mass: 208.980400 - symbol: Bi # 15 coordinates: [ 0.218874590000000, 0.968874590000000, 0.250000000000000 ] mass: 208.980400 - symbol: Bi # 16 coordinates: [ 0.031118910000000, 0.750000000000000, 0.781118910000000 ] mass: 208.980400 - symbol: O # 17 coordinates: [ 0.013816090000000, 0.047667690000000, 0.281357780000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.767541690000000, 0.033851600000000, 0.486183910000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.732458310000000, 0.218642220000000, 0.266309910000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.986178440000000, 0.952334930000000, 0.718635090000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.513821560000000, 0.232456650000000, 0.966156490000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.766300160000000, 0.547665070000000, 0.533843510000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.733699840000000, 0.267543350000000, 0.781364910000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.452332310000000, 0.466148400000000, 0.233690090000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.466148400000000, 0.233690090000000, 0.452332310000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.781364910000000, 0.733699840000000, 0.267543350000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.718635090000000, 0.986178440000000, 0.952334930000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.232456650000000, 0.966156490000000, 0.513821560000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.486183910000000, 0.767541690000000, 0.033851600000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.266309910000000, 0.732458310000000, 0.218642220000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.233690090000000, 0.452332310000000, 0.466148400000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.547665070000000, 0.533843510000000, 0.766300160000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.966156490000000, 0.513821560000000, 0.232456650000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.533843510000000, 0.766300160000000, 0.547665070000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.281357780000000, 0.013816090000000, 0.047667690000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.218642220000000, 0.266309910000000, 0.732458310000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.047667690000000, 0.281357780000000, 0.013816090000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.033851600000000, 0.486183910000000, 0.767541690000000 ] mass: 15.999400 - 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symbol: Tb # 4 coordinates: [ 0.250003510000000, 0.249996490000000, 0.750003510000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.749996490000000, 0.250003510000000, 0.750003510000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.250003510000000, 0.750003510000000, 0.749996490000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 7 coordinates: [ 0.749996490000000, 0.749996490000000, 0.749996490000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 8 coordinates: [ 0.750003510000000, 0.749996490000000, 0.250003510000000 ] mass: 158.925350 reduced_to: 4 - symbol: Bi # 9 coordinates: [ 0.750000000000000, 0.468874590000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.000000000000000, 0.250000000000000, 0.468881090000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.031118910000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.031125410000000, 0.500000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.031118910000000, 0.000000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.250000000000000, 0.031125410000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.250000000000000, 0.468881090000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.468881090000000, 0.000000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 17 coordinates: [ 0.468874590000000, 0.500000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.031125410000000 ] mass: 208.980400 reduced_to: 18 - symbol: Bi # 19 coordinates: [ 0.500000000000000, 0.750000000000000, 0.468874590000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.750000000000000, 0.031118910000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 20 - symbol: Bi # 21 coordinates: [ 0.250000000000000, 0.968874590000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 9 - 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symbol: O # 67 coordinates: [ 0.109939140000000, 0.842395790000000, 0.876239300000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.123760700000000, 0.390060860000000, 0.842395790000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.657604690000000, 0.376246910000000, 0.109937000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.842395310000000, 0.376246910000000, 0.890063000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.842395310000000, 0.623753090000000, 0.609937000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.876239300000000, 0.890060860000000, 0.657604210000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.390060860000000, 0.842395790000000, 0.123760700000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.890060860000000, 0.657604210000000, 0.876239300000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.390063000000000, 0.657604690000000, 0.623753090000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.890063000000000, 0.842395310000000, 0.376246910000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.623753090000000, 0.390063000000000, 0.657604690000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.109937000000000, 0.657604690000000, 0.376246910000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.123760700000000, 0.609939140000000, 0.657604210000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.876239300000000, 0.109939140000000, 0.842395790000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 10.954168420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.954168420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.954168420000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.249996490000000, 0.750003510000000, 0.250003510000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.750003510000000, 0.250003510000000, 0.249996490000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.249996490000000, 0.249996490000000, 0.249996490000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.250003510000000, 0.249996490000000, 0.750003510000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.749996490000000, 0.250003510000000, 0.750003510000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.250003510000000, 0.750003510000000, 0.749996490000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 7 coordinates: [ 0.749996490000000, 0.749996490000000, 0.749996490000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 8 coordinates: [ 0.750003510000000, 0.749996490000000, 0.250003510000000 ] mass: 158.925350 reduced_to: 4 - symbol: Bi # 9 coordinates: [ 0.750000000000000, 0.468874590000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.000000000000000, 0.250000000000000, 0.468881090000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.031118910000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.031125410000000, 0.500000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.031118910000000, 0.000000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.250000000000000, 0.031125410000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.250000000000000, 0.468881090000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.468881090000000, 0.000000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 17 coordinates: [ 0.468874590000000, 0.500000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.031125410000000 ] mass: 208.980400 reduced_to: 18 - symbol: Bi # 19 coordinates: [ 0.500000000000000, 0.750000000000000, 0.468874590000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.750000000000000, 0.031118910000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 20 - symbol: Bi # 21 coordinates: [ 0.250000000000000, 0.968874590000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 22 coordinates: [ 0.500000000000000, 0.750000000000000, 0.968881090000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.531118910000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 24 coordinates: [ 0.531125410000000, 0.000000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 12 - symbol: Bi # 25 coordinates: [ 0.531118910000000, 0.500000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 26 coordinates: [ 0.750000000000000, 0.531125410000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 27 coordinates: [ 0.750000000000000, 0.968881090000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 28 coordinates: [ 0.968881090000000, 0.500000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 29 coordinates: [ 0.968874590000000, 0.000000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 17 - 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