# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4f0a91e6-5d9d-4a6b-93c8-0f922bfeaf4d/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 Ca2Y2Si4H2CO16 / Pnma (62) / materials id 720719](https://mdr.nims.go.jp/datasets/f72f03a3-8022-4d65-9c93-2286dc30e183) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 14.242616229999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.998128310000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.076934153606613, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.148674904435860 ] # c*unit_cell: lattice: - [ 14.242616229999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.998128310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.726084700000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.048274460000000, 0.078863520000000, 0.197004590000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.548274460000000, 0.421136480000000, 0.302995410000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.951725540000000, 0.578863520000000, 0.802995410000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.451725540000000, 0.921136480000000, 0.697004590000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.951725540000000, 0.921136480000000, 0.802995410000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.451725540000000, 0.578863520000000, 0.697004590000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.048274460000000, 0.421136480000000, 0.197004590000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.548274460000000, 0.078863520000000, 0.302995410000000 ] mass: 40.078000 reduced_to: 8 - symbol: Y # 9 coordinates: [ 0.280617390000000, 0.056059950000000, 0.385003920000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 10 coordinates: [ 0.780617390000000, 0.443940050000000, 0.114996080000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 11 coordinates: [ 0.719382610000000, 0.556059950000000, 0.614996080000000 ] mass: 88.905850 reduced_to: 11 - symbol: Y # 12 coordinates: [ 0.219382610000000, 0.943940050000000, 0.885003920000000 ] mass: 88.905850 reduced_to: 12 - symbol: Y # 13 coordinates: [ 0.719382610000000, 0.943940050000000, 0.614996080000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 14 coordinates: [ 0.219382610000000, 0.556059950000000, 0.885003920000000 ] mass: 88.905850 reduced_to: 14 - symbol: Y # 15 coordinates: [ 0.280617390000000, 0.443940050000000, 0.385003920000000 ] mass: 88.905850 reduced_to: 15 - symbol: Y # 16 coordinates: [ 0.780617390000000, 0.056059950000000, 0.114996080000000 ] mass: 88.905850 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.352382330000000, 0.130326490000000, 0.886052710000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.852382330000000, 0.369673510000000, 0.613947290000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.647617670000000, 0.630326490000000, 0.113947290000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.147617670000000, 0.869673510000000, 0.386052710000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.647617670000000, 0.869673510000000, 0.113947290000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.147617670000000, 0.630326490000000, 0.386052710000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.352382330000000, 0.369673510000000, 0.886052710000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.852382330000000, 0.130326490000000, 0.613947290000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.069804280000000, 0.130333580000000, 0.660068400000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.569804280000000, 0.369666420000000, 0.839931600000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.930195720000000, 0.630333580000000, 0.339931600000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.430195720000000, 0.869666420000000, 0.160068400000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.930195720000000, 0.869666420000000, 0.339931600000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.430195720000000, 0.630333580000000, 0.160068400000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.069804280000000, 0.369666420000000, 0.660068400000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.569804280000000, 0.130333580000000, 0.839931600000000 ] mass: 28.085500 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.182083320000000, 0.250000000000000, 0.183075040000000 ] mass: 1.007940 reduced_to: 33 - 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symbol: C # 43 coordinates: [ 0.627054670000000, 0.750000000000000, 0.620360670000000 ] mass: 12.010700 reduced_to: 43 - symbol: C # 44 coordinates: [ 0.127054670000000, 0.750000000000000, 0.879639330000000 ] mass: 12.010700 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.464568250000000, 0.114709620000000, 0.946467330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.964568250000000, 0.385290380000000, 0.553532670000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.535431750000000, 0.614709620000000, 0.053532670000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.035431750000000, 0.885290380000000, 0.446467330000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.535431750000000, 0.885290380000000, 0.053532670000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.035431750000000, 0.614709620000000, 0.446467330000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.464568250000000, 0.385290380000000, 0.946467330000000 ] mass: 15.999400 reduced_to: 51 - 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