# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e23fcba8-aeb2-41c0-b5a9-6fd0433faee8/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 SrH2 / P6_3/mmc (194) / materials id 23759](https://mdr.nims.go.jp/datasets/f6d70595-ba1c-476c-b54d-816bf6c27aed) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.061480370000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.030740180000000, 3.517345170000000, 0.000000000000000 ] # b - 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symbol: Sr # 90 coordinates: [ 0.888888890000000, 0.777777776666667, 0.625000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.375000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.375000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.375000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.375000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.375000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.375000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.875000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.875000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.875000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.875000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.875000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.875000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 91 - symbol: Sr # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 91born_effective_charge:- # 1 (H) - [ -1.040084840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.040084840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.066333960000000 ]- # 2 (H) - [ -1.040084840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.040084840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.066333960000000 ]- # 3 (H) - [ -1.188545370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.188545370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837147170000000 ]- # 4 (H) - [ -1.188545370000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.188545370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.837147170000000 ]- # 5 (Sr) - [ 2.228630220000000, 0.000000000000000, 0.000000000000000 ] - 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