# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/302184ec-e511-4cdf-a984-3143a7db713a/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 SrHfO3 / P4/mbm (127) / materials id 550908](https://mdr.nims.go.jp/datasets/7241da5b-56ab-4a4a-81ec-58a7bd6f591c) ## 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: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.713504330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.713504330000000, 0.000000000000000 ] # b - 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symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.175023933166425, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.175023933166425, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.242149818291140 ] # c*unit_cell: lattice: - [ 5.713504330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.713504330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.129674790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.197873000000000, 0.697873000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.697873000000000, 0.802127000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Hf # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.833333333333333 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.833333333333333 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.833333333333333 ] mass: 178.490000 reduced_to: 85 - symbol: Hf # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.833333333333333 ] mass: 178.490000 reduced_to: 85 - symbol: Sr # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -3.170854840000000, 1.284870420000000, 0.000000000000000 ] - [ 1.284870420000000, -3.170854840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.941866250000000 ]- # 2 (O) - [ -3.170854840000000, -1.284870420000000, 0.000000000000000 ] - [ -1.284870420000000, -3.170854840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.941866250000000 ]- # 3 (O) - [ -1.837180660000000, 0.032915740000000, 0.000000000000000 ] - [ -0.032915740000000, -1.837180660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.549239740000000 ]- # 4 (O) - [ -1.837180660000000, -0.032915740000000, 0.000000000000000 ] - [ 0.032915740000000, -1.837180660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.549239740000000 ]- # 5 (O) - [ -3.170854840000000, -1.284870420000000, 0.000000000000000 ] - [ -1.284870420000000, -3.170854840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.941866250000000 ]- # 6 (O) - [ -3.170854840000000, 1.284870420000000, 0.000000000000000 ] - [ 1.284870420000000, -3.170854840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.941866250000000 ]- # 7 (Hf) - [ 5.671018570000000, -0.343853160000000, 0.000000000000000 ] - [ 0.343853160000000, 5.671018570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.703823390000000 ]- # 8 (Hf) - [ 5.671018570000000, 0.343853160000000, 0.000000000000000 ] - [ -0.343853160000000, 5.671018570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.703823390000000 ]- # 9 (Sr) - [ 2.507871750000000, -0.178298460000000, 0.000000000000000 ] - [ -0.178298460000000, 2.507871750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.729148840000000 ]- # 10 (Sr) - 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