# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa964204-0806-4bdc-a72d-f8950c8047d5/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 Li2TiSiO5 / P4/nmm (129) / materials id 6332](https://mdr.nims.go.jp/datasets/fa3da9a4-5018-4ced-954f-e9ed03012739) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.433691000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.433691000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.378193260000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.293982170000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.706017830000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.294092460000000, 0.500000000000000, 0.780188360000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.705907540000000, 0.500000000000000, 0.780188360000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.705907540000000, 0.219811640000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.794092460000000, 0.000000000000000, 0.219811640000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.205907540000000, 0.000000000000000, 0.219811640000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.294092460000000, 0.219811640000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.794092460000000, 0.780188360000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.205907540000000, 0.780188360000000 ] mass: 15.999400 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.901901420000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.098098580000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ 0.155431773145462, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: Si # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.901901420000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.098098580000000 ] mass: 47.867000 reduced_to: 18supercell: lattice: - [ 12.867381999999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.867381999999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.756386520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.125000000000000, 0.375000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.625000000000000, 0.875000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.625000000000000, 0.375000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.125000000000000, 0.875000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.125000000000000, 0.125000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.625000000000000, 0.125000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.125000000000000, 0.625000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.625000000000000, 0.625000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.125000000000000, 0.125000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.625000000000000, 0.125000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.125000000000000, 0.625000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.625000000000000, 0.625000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.375000000000000, 0.375000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.875000000000000, 0.375000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.375000000000000, 0.875000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.875000000000000, 0.875000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.375000000000000, 0.375000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.875000000000000, 0.375000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.375000000000000, 0.875000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 25 - 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symbol: O # 95 coordinates: [ 0.250000000000000, 0.647046230000000, 0.609905820000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.750000000000000, 0.647046230000000, 0.609905820000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.397046230000000, 0.390094180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.397046230000000, 0.390094180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.897046230000000, 0.390094180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.897046230000000, 0.390094180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.397046230000000, 0.890094180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.397046230000000, 0.890094180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.897046230000000, 0.890094180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.897046230000000, 0.890094180000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.102953770000000, 0.390094180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.102953770000000, 0.390094180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.602953770000000, 0.390094180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.602953770000000, 0.390094180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.102953770000000, 0.890094180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.102953770000000, 0.890094180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.602953770000000, 0.890094180000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.602953770000000, 0.890094180000000 ] mass: 15.999400 reduced_to: 105 - symbol: Si # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 123 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 124 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 127 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 121 - symbol: Ti # 129 coordinates: [ 0.000000000000000, 0.250000000000000, 0.450950710000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 130 coordinates: [ 0.500000000000000, 0.250000000000000, 0.450950710000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 131 coordinates: [ 0.000000000000000, 0.750000000000000, 0.450950710000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 132 coordinates: [ 0.500000000000000, 0.750000000000000, 0.450950710000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.950950710000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 134 coordinates: [ 0.500000000000000, 0.250000000000000, 0.950950710000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 135 coordinates: [ 0.000000000000000, 0.750000000000000, 0.950950710000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 136 coordinates: [ 0.500000000000000, 0.750000000000000, 0.950950710000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 137 coordinates: [ 0.250000000000000, 0.000000000000000, 0.049049290000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 138 coordinates: [ 0.750000000000000, 0.000000000000000, 0.049049290000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 139 coordinates: [ 0.250000000000000, 0.500000000000000, 0.049049290000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 140 coordinates: [ 0.750000000000000, 0.500000000000000, 0.049049290000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 141 coordinates: [ 0.250000000000000, 0.000000000000000, 0.549049290000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 142 coordinates: [ 0.750000000000000, 0.000000000000000, 0.549049290000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 143 coordinates: [ 0.250000000000000, 0.500000000000000, 0.549049290000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 144 coordinates: [ 0.750000000000000, 0.500000000000000, 0.549049290000000 ] mass: 47.867000 reduced_to: 137born_effective_charge:- # 1 (Li) - [ 1.039468110000000, 0.124461860000000, -0.093965540000000 ] - [ 0.124461860000000, 1.039468110000000, -0.093965540000000 ] - [ 0.033449880000000, 0.033449880000000, 1.350184410000000 ]- # 2 (Li) - [ 1.039468110000000, 0.124461860000000, 0.093965540000000 ] - [ 0.124461860000000, 1.039468110000000, 0.093965540000000 ] - [ -0.033449880000000, -0.033449880000000, 1.350184410000000 ]- # 3 (Li) - 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