# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/003336ae-e3ef-4da5-a274-dae896017fad/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 Sr3TeO6 / R3 (146) / materials id 768907](https://mdr.nims.go.jp/datasets/3b0be4ac-2b8d-4f62-861b-3c8fcab3e3f1) ## 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: "R3" number: 146 Hall_symbol: "R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349999470000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.612614310000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.420712990000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.683332800000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.945947640000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.754046320000000 ] mass: 87.620000 reduced_to: 3 - symbol: Te # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.183333620000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.516666960000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850000290000000 ] mass: 127.600000 reduced_to: 10 - 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[ 12.082602039999999, 0.000000100000000, 0.000000000000000 ] # a - [ -6.041301100000000, 10.463840279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.177524960000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.016666130000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.016666130000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.016666130000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.016666130000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.279280970000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.279280970000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.279280970000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.279280970000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.087379660000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.087379660000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.087379660000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.087379660000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349999470000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.349999470000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.349999470000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.349999470000000 ] mass: 87.620000 reduced_to: 1 - 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symbol: Sr # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.683332800000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.683332800000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.683332800000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.945947640000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.945947640000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.945947640000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.945947640000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.754046320000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.754046320000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.754046320000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.754046320000000 ] mass: 87.620000 reduced_to: 9 - symbol: Te # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.183333620000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.183333620000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.183333620000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.183333620000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.516666960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.516666960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.516666960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.516666960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850000290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.850000290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.850000290000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.850000290000000 ] mass: 127.600000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.191628435000000, 0.141002225000000, 0.263235400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.691628435000000, 0.141002225000000, 0.263235400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.191628435000000, 0.641002225000000, 0.263235400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.691628435000000, 0.641002225000000, 0.263235400000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 80 coordinates: [ 0.641002085000000, 0.949374975000000, 0.436766360000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.308372890000000, 0.358997915000000, 0.436766360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.808372890000000, 0.358997915000000, 0.436766360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.308372890000000, 0.858997915000000, 0.436766360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.808372890000000, 0.858997915000000, 0.436766360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.192331105000000, 0.217292875000000, 0.596568730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.692331105000000, 0.217292875000000, 0.596568730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.192331105000000, 0.717292875000000, 0.596568730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.692331105000000, 0.717292875000000, 0.596568730000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.282707125000000, 0.475038230000000, 0.596568730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.782707125000000, 0.475038230000000, 0.596568730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.282707125000000, 0.975038230000000, 0.596568730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.782707125000000, 0.975038230000000, 0.596568730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.050625025000000, 0.191627110000000, 0.436766360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.550625025000000, 0.191627110000000, 0.436766360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.050625025000000, 0.691627110000000, 0.436766360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.550625025000000, 0.691627110000000, 0.436766360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 97 coordinates: [ 0.358295100000000, 0.474335560000000, 0.929902070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.858295100000000, 0.474335560000000, 0.929902070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 99 coordinates: [ 0.358295100000000, 0.974335560000000, 0.929902070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 100 coordinates: [ 0.858295100000000, 0.974335560000000, 0.929902070000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 101 coordinates: [ 0.474335420000000, 0.116041645000000, 0.770099700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.974335420000000, 0.116041645000000, 0.770099700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 103 coordinates: [ 0.474335420000000, 0.616041645000000, 0.770099700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 104 coordinates: [ 0.974335420000000, 0.616041645000000, 0.770099700000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 105 coordinates: [ 0.141706225000000, 0.025664580000000, 0.770099700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 106 coordinates: [ 0.641706225000000, 0.025664580000000, 0.770099700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 107 coordinates: [ 0.141706225000000, 0.525664580000000, 0.770099700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 108 coordinates: [ 0.641706225000000, 0.525664580000000, 0.770099700000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 109 coordinates: [ 0.025664440000000, 0.383959540000000, 0.929902070000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 110 coordinates: [ 0.525664440000000, 0.383959540000000, 0.929902070000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 111 coordinates: [ 0.025664440000000, 0.883959540000000, 0.929902070000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 112 coordinates: [ 0.525664440000000, 0.883959540000000, 0.929902070000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 113 coordinates: [ 0.116040460000000, 0.141704900000000, 0.929902070000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 114 coordinates: [ 0.616040460000000, 0.141704900000000, 0.929902070000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 115 coordinates: [ 0.116040460000000, 0.641704900000000, 0.929902070000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 116 coordinates: [ 0.616040460000000, 0.641704900000000, 0.929902070000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 117 coordinates: [ 0.383958355000000, 0.358293775000000, 0.770099700000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 118 coordinates: [ 0.883958355000000, 0.358293775000000, 0.770099700000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 119 coordinates: [ 0.383958355000000, 0.858293775000000, 0.770099700000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 120 coordinates: [ 0.883958355000000, 0.858293775000000, 0.770099700000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Sr) - [ 2.847675220000000, 0.270743980000000, -0.000000000000000 ] - [ -0.270743980000000, 2.847675220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.410514810000000 ]- # 2 (Sr) - [ 2.512755000000000, -0.079181470000000, -0.000000000000000 ] - [ 0.079181470000000, 2.512755000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.380458410000000 ]- # 3 (Sr) - 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