# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/54e5db9c-cccf-4515-80b4-24978f7808b6/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 Ca2SiO4 / Pna2_1 (33) / materials id 560821](https://mdr.nims.go.jp/datasets/49bd8e09-acbb-4fd8-9622-abeea539e72a) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 20.209342990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.204808300000000, 0.000000000000000 ] # b - 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symbol: Ca # 10 coordinates: [ 0.163998220000000, 0.296054640000000, 0.233931550000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.663998220000000, 0.203945360000000, 0.233931550000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.003156470000000, 0.799949910000000, 0.794372940000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.170146710000000, 0.708761970000000, 0.755356610000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.056585590000000, 0.440354200000000, 0.786913950000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.503156470000000, 0.700050090000000, 0.794372940000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.496843530000000, 0.299949910000000, 0.294372940000000 ] mass: 40.078000 - symbol: Ca # 17 coordinates: [ 0.889397190000000, 0.075827800000000, 0.766367990000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.780429090000000, 0.925823670000000, 0.233705440000000 ] mass: 40.078000 - symbol: Ca # 19 coordinates: [ 0.219570910000000, 0.074176330000000, 0.733705440000000 ] mass: 40.078000 - 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symbol: Ca # 2 coordinates: [ 0.556585590000000, 0.059645800000000, 0.786913950000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.389397190000000, 0.424172200000000, 0.766367990000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.943414410000000, 0.559645800000000, 0.286913950000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.836001780000000, 0.703945360000000, 0.733931550000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.670146710000000, 0.791238030000000, 0.755356610000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.719570910000000, 0.425823670000000, 0.733705440000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.996843530000000, 0.200050090000000, 0.294372940000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.443414410000000, 0.940354200000000, 0.286913950000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.163998220000000, 0.296054640000000, 0.233931550000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.663998220000000, 0.203945360000000, 0.233931550000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.003156470000000, 0.799949910000000, 0.794372940000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.170146710000000, 0.708761970000000, 0.755356610000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.056585590000000, 0.440354200000000, 0.786913950000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.503156470000000, 0.700050090000000, 0.794372940000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.496843530000000, 0.299949910000000, 0.294372940000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.889397190000000, 0.075827800000000, 0.766367990000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.780429090000000, 0.925823670000000, 0.233705440000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.219570910000000, 0.074176330000000, 0.733705440000000 ] mass: 40.078000 reduced_to: 19 - 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