# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/420f46a5-d3da-4ee9-9221-0f2b3569a2b0/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 Sr2SiO4 / Pnma (62) / materials id 17825](https://mdr.nims.go.jp/datasets/ac9a94bf-137d-4943-831e-b6c3f93e7101) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.054079850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.578998930000000, 0.000000000000000 ] # b - 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symbol: Si # 76 coordinates: [ 0.610454610000000, 0.625000000000000, 0.421179090000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.389545390000000, 0.375000000000000, 0.578820910000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.889545390000000, 0.375000000000000, 0.578820910000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.389545390000000, 0.875000000000000, 0.578820910000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.889545390000000, 0.875000000000000, 0.578820910000000 ] mass: 28.085500 reduced_to: 77 - symbol: Sr # 81 coordinates: [ 0.247850935000000, 0.125000000000000, 0.803646100000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.747850935000000, 0.125000000000000, 0.803646100000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.247850935000000, 0.625000000000000, 0.803646100000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 84 coordinates: [ 0.747850935000000, 0.625000000000000, 0.803646100000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.252149065000000, 0.375000000000000, 0.196353900000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 86 coordinates: [ 0.752149065000000, 0.375000000000000, 0.196353900000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 87 coordinates: [ 0.252149065000000, 0.875000000000000, 0.196353900000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 88 coordinates: [ 0.752149065000000, 0.875000000000000, 0.196353900000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 89 coordinates: [ 0.497850935000000, 0.125000000000000, 0.696353900000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 90 coordinates: [ 0.997850935000000, 0.125000000000000, 0.696353900000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 91 coordinates: [ 0.497850935000000, 0.625000000000000, 0.696353900000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 92 coordinates: [ 0.997850935000000, 0.625000000000000, 0.696353900000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 93 coordinates: [ 0.002149065000000, 0.375000000000000, 0.303646100000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 94 coordinates: [ 0.502149065000000, 0.375000000000000, 0.303646100000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 95 coordinates: [ 0.002149065000000, 0.875000000000000, 0.303646100000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 96 coordinates: [ 0.502149065000000, 0.875000000000000, 0.303646100000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 97 coordinates: [ 0.076775790000000, 0.125000000000000, 0.072802210000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.576775790000000, 0.125000000000000, 0.072802210000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.076775790000000, 0.625000000000000, 0.072802210000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.576775790000000, 0.625000000000000, 0.072802210000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.423224210000000, 0.375000000000000, 0.927197790000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 102 coordinates: [ 0.923224210000000, 0.375000000000000, 0.927197790000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 103 coordinates: [ 0.423224210000000, 0.875000000000000, 0.927197790000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 104 coordinates: [ 0.923224210000000, 0.875000000000000, 0.927197790000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 105 coordinates: [ 0.326775790000000, 0.125000000000000, 0.427197790000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.826775790000000, 0.125000000000000, 0.427197790000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.326775790000000, 0.625000000000000, 0.427197790000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.826775790000000, 0.625000000000000, 0.427197790000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.173224210000000, 0.375000000000000, 0.572802210000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 110 coordinates: [ 0.673224210000000, 0.375000000000000, 0.572802210000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 111 coordinates: [ 0.173224210000000, 0.875000000000000, 0.572802210000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 112 coordinates: [ 0.673224210000000, 0.875000000000000, 0.572802210000000 ] mass: 87.620000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.840276010000000, -0.188689630000000, -0.134776630000000 ] - [ -0.221466220000000, -2.226518470000000, -0.312439320000000 ] - [ -0.116634190000000, -0.349784420000000, -1.827588110000000 ]- # 2 (O) - [ -1.840276010000000, 0.188689630000000, -0.134776630000000 ] - [ 0.221466220000000, -2.226518470000000, 0.312439320000000 ] - [ -0.116634190000000, 0.349784420000000, -1.827588110000000 ]- # 3 (O) - [ -1.840276010000000, 0.188689630000000, 0.134776630000000 ] - [ 0.221466220000000, -2.226518470000000, -0.312439320000000 ] - [ 0.116634190000000, -0.349784420000000, -1.827588110000000 ]- # 4 (O) - [ -1.840276010000000, -0.188689630000000, 0.134776630000000 ] - [ -0.221466220000000, -2.226518470000000, 0.312439320000000 ] - [ 0.116634190000000, 0.349784420000000, -1.827588110000000 ]- # 5 (O) - [ -1.840276010000000, -0.188689630000000, -0.134776630000000 ] - [ -0.221466220000000, -2.226518470000000, -0.312439320000000 ] - [ -0.116634190000000, -0.349784420000000, -1.827588110000000 ]- # 6 (O) - [ -1.840276010000000, 0.188689630000000, -0.134776630000000 ] - [ 0.221466220000000, -2.226518470000000, 0.312439320000000 ] - [ -0.116634190000000, 0.349784420000000, -1.827588110000000 ]- # 7 (O) - [ -1.840276010000000, 0.188689630000000, 0.134776630000000 ] - [ 0.221466220000000, -2.226518470000000, -0.312439320000000 ] - [ 0.116634190000000, -0.349784420000000, -1.827588110000000 ]- # 8 (O) - [ -1.840276010000000, -0.188689630000000, 0.134776630000000 ] - [ -0.221466220000000, -2.226518470000000, 0.312439320000000 ] - [ 0.116634190000000, 0.349784420000000, -1.827588110000000 ]- # 9 (O) - [ -1.929021800000000, 0.000000000000000, 0.247436420000000 ] - [ 0.000000000000000, -1.737897500000000, 0.000000000000000 ] - [ 0.214635630000000, 0.000000000000000, -2.313325400000000 ]- # 10 (O) - [ -1.929021800000000, 0.000000000000000, 0.247436420000000 ] - [ 0.000000000000000, -1.737897500000000, 0.000000000000000 ] - [ 0.214635630000000, 0.000000000000000, -2.313325400000000 ]- # 11 (O) - [ -1.929021800000000, 0.000000000000000, -0.247436420000000 ] - [ 0.000000000000000, -1.737897500000000, 0.000000000000000 ] - [ -0.214635630000000, 0.000000000000000, -2.313325400000000 ]- # 12 (O) - [ -1.929021800000000, 0.000000000000000, -0.247436420000000 ] - [ 0.000000000000000, -1.737897500000000, 0.000000000000000 ] - [ -0.214635630000000, 0.000000000000000, -2.313325400000000 ]- # 13 (O) - [ -2.744913310000000, 0.000000000000000, 0.081751300000000 ] - [ 0.000000000000000, -1.567025250000000, 0.000000000000000 ] - [ 0.054748040000000, 0.000000000000000, -1.570578860000000 ]- # 14 (O) - [ -2.744913310000000, 0.000000000000000, 0.081751300000000 ] - [ 0.000000000000000, -1.567025250000000, 0.000000000000000 ] - [ 0.054748040000000, 0.000000000000000, -1.570578860000000 ]- # 15 (O) - [ -2.744913310000000, 0.000000000000000, -0.081751300000000 ] - [ 0.000000000000000, -1.567025250000000, 0.000000000000000 ] - [ -0.054748040000000, 0.000000000000000, -1.570578860000000 ]- # 16 (O) - [ -2.744913310000000, 0.000000000000000, -0.081751300000000 ] - [ 0.000000000000000, -1.567025250000000, 0.000000000000000 ] - [ -0.054748040000000, 0.000000000000000, -1.570578860000000 ]- # 17 (Si) - [ 2.934564090000000, 0.000000000000000, 0.029938040000000 ] - [ 0.000000000000000, 2.886362020000000, 0.000000000000000 ] - [ 0.042361990000000, 0.000000000000000, 2.523673450000000 ]- # 18 (Si) - [ 2.934564090000000, 0.000000000000000, 0.029938040000000 ] - [ 0.000000000000000, 2.886362020000000, 0.000000000000000 ] - [ 0.042361990000000, 0.000000000000000, 2.523673450000000 ]- # 19 (Si) - [ 2.934564090000000, 0.000000000000000, -0.029938040000000 ] - [ 0.000000000000000, 2.886362020000000, 0.000000000000000 ] - [ -0.042361990000000, 0.000000000000000, 2.523673450000000 ]- # 20 (Si) - [ 2.934564090000000, 0.000000000000000, -0.029938040000000 ] - [ 0.000000000000000, 2.886362020000000, 0.000000000000000 ] - [ -0.042361990000000, 0.000000000000000, 2.523673450000000 ]- # 21 (Sr) - [ 2.574064290000000, 0.000000000000000, -0.072191680000000 ] - [ 0.000000000000000, 2.376756180000000, 0.000000000000000 ] - [ -0.111336930000000, 0.000000000000000, 2.663867380000000 ]- # 22 (Sr) - [ 2.574064290000000, 0.000000000000000, -0.072191680000000 ] - [ 0.000000000000000, 2.376756180000000, 0.000000000000000 ] - [ -0.111336930000000, 0.000000000000000, 2.663867380000000 ]- # 23 (Sr) - [ 2.574064290000000, 0.000000000000000, 0.072191680000000 ] - [ 0.000000000000000, 2.376756180000000, 0.000000000000000 ] - [ 0.111336930000000, 0.000000000000000, 2.663867380000000 ]- # 24 (Sr) - [ 2.574064290000000, 0.000000000000000, 0.072191680000000 ] - [ 0.000000000000000, 2.376756180000000, 0.000000000000000 ] - [ 0.111336930000000, 0.000000000000000, 2.663867380000000 ]- # 25 (Sr) - [ 2.845858760000000, 0.000000000000000, -0.014688330000000 ] - [ 0.000000000000000, 2.494841490000000, 0.000000000000000 ] - [ 0.013196540000000, 0.000000000000000, 2.351539670000000 ]- # 26 (Sr) - 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