# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2e3cadc-f425-4c95-8c37-8f9068f52533/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 SrH4O3 / Pmc2_1 (26) / materials id 28420](https://mdr.nims.go.jp/datasets/2e5cc8be-eb73-45ac-bdff-b94370632990) ## 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: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.650735300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.078260440000000, 0.000000000000000 ] # b - 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symbol: O # 99 coordinates: [ 0.000000000000000, 0.892914600000000, 0.189078475000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.892914600000000, 0.189078475000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.392914600000000, 0.689078475000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.392914600000000, 0.689078475000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.892914600000000, 0.689078475000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.892914600000000, 0.689078475000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.217716110000000, 0.268587100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.217716110000000, 0.268587100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.717716110000000, 0.268587100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.717716110000000, 0.268587100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.217716110000000, 0.768587100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.217716110000000, 0.768587100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.717716110000000, 0.768587100000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.717716110000000, 0.768587100000000 ] mass: 15.999400 reduced_to: 105 - symbol: Sr # 113 coordinates: [ 0.000000000000000, 0.314365920000000, 0.376232490000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 114 coordinates: [ 0.500000000000000, 0.314365920000000, 0.376232490000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 115 coordinates: [ 0.000000000000000, 0.814365920000000, 0.376232490000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 116 coordinates: [ 0.500000000000000, 0.814365920000000, 0.376232490000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 117 coordinates: [ 0.000000000000000, 0.314365920000000, 0.876232490000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 118 coordinates: [ 0.500000000000000, 0.314365920000000, 0.876232490000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 119 coordinates: [ 0.000000000000000, 0.814365920000000, 0.876232490000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 120 coordinates: [ 0.500000000000000, 0.814365920000000, 0.876232490000000 ] mass: 87.620000 reduced_to: 113 - symbol: Sr # 121 coordinates: [ 0.000000000000000, 0.185634080000000, 0.126232490000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 122 coordinates: [ 0.500000000000000, 0.185634080000000, 0.126232490000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 123 coordinates: [ 0.000000000000000, 0.685634080000000, 0.126232490000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 124 coordinates: [ 0.500000000000000, 0.685634080000000, 0.126232490000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 125 coordinates: [ 0.000000000000000, 0.185634080000000, 0.626232490000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 126 coordinates: [ 0.500000000000000, 0.185634080000000, 0.626232490000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 127 coordinates: [ 0.000000000000000, 0.685634080000000, 0.626232490000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 128 coordinates: [ 0.500000000000000, 0.685634080000000, 0.626232490000000 ] mass: 87.620000 reduced_to: 121born_effective_charge:- # 1 (H) - [ 0.325348790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.344942400000000, -0.029436270000000 ] - [ 0.000000000000000, -0.023440720000000, 0.322322250000000 ]- # 2 (H) - [ 0.325348790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.344942400000000, 0.029436270000000 ] - [ 0.000000000000000, 0.023440720000000, 0.322322250000000 ]- # 3 (H) - [ 0.351814000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.350708190000000, 0.067641500000000 ] - [ 0.000000000000000, 0.041118730000000, 0.337677170000000 ]- # 4 (H) - [ 0.351814000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.350708190000000, -0.067641500000000 ] - [ 0.000000000000000, -0.041118730000000, 0.337677170000000 ]- # 5 (H) - [ 0.995475870000000, -0.567315580000000, -0.344397100000000 ] - [ -0.563002970000000, 0.695139970000000, 0.237743120000000 ] - [ -0.337619480000000, 0.242762710000000, 0.434761580000000 ]- # 6 (H) - [ 0.995475870000000, -0.567315580000000, 0.344397100000000 ] - [ -0.563002970000000, 0.695139970000000, -0.237743120000000 ] - [ 0.337619480000000, -0.242762710000000, 0.434761580000000 ]- # 7 (H) - [ 0.995475870000000, 0.567315580000000, -0.344397100000000 ] - [ 0.563002970000000, 0.695139970000000, -0.237743120000000 ] - [ -0.337619480000000, -0.242762710000000, 0.434761580000000 ]- # 8 (H) - [ 0.995475870000000, 0.567315580000000, 0.344397100000000 ] - [ 0.563002970000000, 0.695139970000000, 0.237743120000000 ] - [ 0.337619480000000, 0.242762710000000, 0.434761580000000 ]- # 9 (O) - [ -1.688066590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.470685940000000, -0.203339920000000 ] - 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