# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bf9ffe7-ba1d-4b4c-9959-0237d282063a/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 Ca3SiO5 / R3m (160) / materials id 558273](https://mdr.nims.go.jp/datasets/d7af3721-25a1-442e-bcd2-47be67e75524) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.545504230000003, 2.046997819999998, 8.353841256666659 ] # a - [ -3.545504229999996, 2.046997819999998, 8.353841256666659 ] # b - [ 0.000000000000004, -4.093995640000002, 8.353841256666659 ] # c points: - symbol: Ca # 1 coordinates: [ 0.001044050000000, 0.502150000000000, 0.502150000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.502150000000000, 0.502150000000000, 0.001044050000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.295159460000000, 0.295159480000000, 0.745610470000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.707596150000000, 0.256999670000001, 0.707596150000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.256999670000000, 0.707596150000001, 0.707596150000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.707596150000000, 0.707596150000001, 0.256999670000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.295159460000000, 0.745610490000000, 0.295159460000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.745610470000000, 0.295159480000000, 0.295159460000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.502150000000000, 0.001044050000000, 0.502150000000000 ] mass: 40.078000 - symbol: Si # 10 coordinates: [ 0.221421450000000, 0.221421450000001, 0.221421450000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.007486760000000, 0.007486760000000, 0.007486760000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.786403450000000, 0.786403440000000, 0.786403450000000 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.073806080000000, 0.073806080000000, 0.073806080000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.638115460000000, 0.638115450000000, 0.013265010000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.947604140000000, 0.327566370000000, 0.327566390000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.286466160000000, 0.286466160000001, 0.286466160000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.327566390000000, 0.947604120000000, 0.327566390000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.013265010000000, 0.638115450000000, 0.638115460000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.858910660000000, 0.858910670000001, 0.237630250000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.852865760000000, 0.852865750000000, 0.852865760000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.327566390000000, 0.327566370000001, 0.947604140000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.858910660000000, 0.237630260000001, 0.858910660000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.500290770000000, 0.500290780000000, 0.500290770000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.237630250000000, 0.858910670000001, 0.858910660000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.386473320000000, 0.386473330000000, 0.386473320000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.615636390000000, 0.615636400000001, 0.615636390000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.638115460000000, 0.013265000000000, 0.638115460000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.141023664777859, 0.081420050885382, 0.039901803624449 ] # a* - [ -0.141023664777859, 0.081420050885382, 0.039901803624449 ] # b* - [ -0.000000000000000, -0.162840101770765, 0.039901803624449 ] # c*unit_cell: lattice: - [ 7.091008460000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.545504230000000, 6.140993460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 25.061523770000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.999262700000000, 0.499631350000000, 0.001781350000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500368650000000, 0.000737300000000, 0.001781350000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.183182990000000, 0.366366000000000, 0.111976470000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.483532160000000, 0.516467840000000, 0.224063990000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.032935680000000, 0.516467840000000, 0.224063990000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.483532160000000, 0.967064320000000, 0.224063990000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.183182990000000, 0.816817010000000, 0.111976470000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.633634000000000, 0.816817010000000, 0.111976470000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.500368650000000, 0.499631350000000, 0.001781350000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.665929370000000, 0.832964680000000, 0.335114680000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.167035320000000, 0.334070630000000, 0.335114680000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 12 coordinates: [ 0.849849660000000, 0.699699330000000, 0.445309810000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 13 coordinates: [ 0.150198820000000, 0.849801180000000, 0.557397320000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 14 coordinates: [ 0.699602350000000, 0.849801180000000, 0.557397320000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 15 coordinates: [ 0.150198820000000, 0.300397650000000, 0.557397320000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 16 coordinates: [ 0.849849660000000, 0.150150340000000, 0.445309810000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 17 coordinates: [ 0.300300670000000, 0.150150340000000, 0.445309810000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 18 coordinates: [ 0.167035320000000, 0.832964680000000, 0.335114680000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 19 coordinates: [ 0.332596040000000, 0.166298020000000, 0.668448010000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.833701980000000, 0.667403960000000, 0.668448010000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 21 coordinates: [ 0.516516330000000, 0.033032670000000, 0.778643140000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 22 coordinates: [ 0.816865490000000, 0.183134510000000, 0.890730660000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 23 coordinates: [ 0.366269010000000, 0.183134510000000, 0.890730660000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 24 coordinates: [ 0.816865490000000, 0.633730990000000, 0.890730660000000 ] mass: 40.078000 reduced_to: 6 - 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symbol: Ca # 14 coordinates: [ 0.699602350000000, 0.849801180000000, 0.557397320000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 15 coordinates: [ 0.150198820000000, 0.300397650000000, 0.557397320000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 16 coordinates: [ 0.849849660000000, 0.150150340000000, 0.445309810000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 17 coordinates: [ 0.300300670000000, 0.150150340000000, 0.445309810000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 18 coordinates: [ 0.167035320000000, 0.832964680000000, 0.335114680000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 19 coordinates: [ 0.332596040000000, 0.166298020000000, 0.668448010000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.833701980000000, 0.667403960000000, 0.668448010000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 21 coordinates: [ 0.516516330000000, 0.033032670000000, 0.778643140000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 22 coordinates: [ 0.816865490000000, 0.183134510000000, 0.890730660000000 ] mass: 40.078000 reduced_to: 4 - 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