# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fda57280-ead4-4c67-82fb-f5a48f1f83fb/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 Sr4As2O / I4/mmm (139) / materials id 8299](https://mdr.nims.go.jp/datasets/e0cf35e6-9b05-4977-8094-74cb5093ba0a) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.407457915000000, 2.407457915000000, 8.107957219999999 ] # a - [ 2.407457915000000, -2.407457915000000, 8.107957219999999 ] # b - [ 2.407457915000000, 2.407457915000000, -8.107957219999999 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: As # 2 coordinates: [ 0.135892150000000, 0.135892150000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 3 coordinates: [ 0.864107850000000, 0.864107850000000, 0.000000000000000 ] mass: 74.921600 - symbol: Sr # 4 coordinates: [ 0.326670220000000, 0.326670220000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.673329780000000, 0.673329780000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 1.000000000000000, 0.500000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.207687950383133, 0.061667814275912 ] # a* - [ 0.207687950383133, 0.000000000000000, 0.061667814275912 ] # b* - [ 0.207687950383133, 0.207687950383133, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.814915830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.814915830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.215914439999999 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: As # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.135892150000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.364107850000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.635892150000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.864107850000000 ] mass: 74.921600 reduced_to: 4 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.326670220000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.173329780000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.826670220000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.673329780000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 10supercell: lattice: - [ 14.444747490000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.444747490000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.215914439999999 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: As # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.864107850000000 ] mass: 74.921600 reduced_to: 28 - symbol: Sr # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.326670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.326670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.326670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.326670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.326670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.326670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.326670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.326670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.326670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.173329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.173329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.173329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.173329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.173329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.173329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.173329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.173329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.173329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.000000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.826670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.826670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.826670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.826670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.826670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.826670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.826670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.826670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.826670220000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.673329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.673329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.673329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.673329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.673329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.673329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.673329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.673329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.673329780000000 ] mass: 87.620000 reduced_to: 64 - symbol: Sr # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 82 - symbol: Sr # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 87.620000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -3.267175240000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.267175240000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.802364190000000 ]- # 2 (As) - [ -3.786592500000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.786592500000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.179968840000000 ]- # 3 (As) - [ -3.786592500000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.786592500000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.179968840000000 ]- # 4 (Sr) - [ 2.733420860000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.733420860000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.292166200000000 ]- # 5 (Sr) - [ 2.733420860000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.733420860000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.292166200000000 ]- # 6 (Sr) - [ 3.094923920000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.278594580000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.288984730000000 ]- # 7 (Sr) - [ 2.278594580000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.094923920000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.288984730000000 ]dielectric_constant: - [ 10.959121160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.959121160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.300982220000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0942574800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0126484400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0124732200000000, 0.0000000000000000, 0.0000000000000000 ] - 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