# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c1cef20-af94-431a-92d8-42363bd4d246/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 SrS3 / Aea2 (41) / materials id 1175](https://mdr.nims.go.jp/datasets/f921938b-7d67-4a78-a502-84841c7bff91) ## 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: "Aea2" number: 41 Hall_symbol: "A 2 -2ac"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.748081700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.030944940000000, 3.527788665000000 ] # b - [ 0.000000000000000, -4.030944940000000, 3.527788665000000 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.463058440000000, 0.463058440000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.500000000000000, 0.963058440000000, 0.963058440000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.140216200000000, 0.472977030000000, 0.809368510000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.859783800000000, 0.809368510000000, 0.472977030000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.359783800000000, 0.972977030000000, 0.309368510000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.640216200000000, 0.309368510000000, 0.972977030000000 ] mass: 32.065000 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.998496020000000, 0.998496020000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.498496020000000, 0.498496020000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.148190262723108, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.124040394359740, 0.141731846060002 ] # b* - [ 0.000000000000000, -0.124040394359740, 0.141731846060002 ] # c*unit_cell: lattice: - [ 6.748081700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.061889880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.055577330000000 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.463058440000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.963058440000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.140216200000000, 0.831804260000000, 0.641172770000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.859783800000000, 0.168195740000000, 0.641172770000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.359783800000000, 0.331804260000000, 0.641172770000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.640216200000000, 0.668195740000000, 0.641172770000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.963058440000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.463058440000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 9 coordinates: [ 0.140216200000000, 0.331804260000000, 0.141172770000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 10 coordinates: [ 0.859783800000000, 0.668195740000000, 0.141172770000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 11 coordinates: [ 0.359783800000000, 0.831804260000000, 0.141172770000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 12 coordinates: [ 0.640216200000000, 0.168195740000000, 0.141172770000000 ] mass: 32.065000 reduced_to: 6 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.998496020000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.498496020000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.498496020000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.998496020000000 ] mass: 87.620000 reduced_to: 14supercell: lattice: - [ 13.496163400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.123779760000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.111154660000000 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231529220000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.231529220000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.231529220000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.231529220000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.731529220000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.731529220000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.731529220000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.731529220000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.481529220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.481529220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.481529220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.481529220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.981529220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.981529220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.981529220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.981529220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.070108100000000, 0.415902130000000, 0.320586385000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.570108100000000, 0.415902130000000, 0.320586385000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.070108100000000, 0.915902130000000, 0.320586385000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.570108100000000, 0.915902130000000, 0.320586385000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.070108100000000, 0.415902130000000, 0.820586385000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.570108100000000, 0.415902130000000, 0.820586385000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.070108100000000, 0.915902130000000, 0.820586385000000 ] mass: 32.065000 reduced_to: 17 - 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symbol: S # 69 coordinates: [ 0.070108100000000, 0.165902130000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 70 coordinates: [ 0.570108100000000, 0.165902130000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 71 coordinates: [ 0.070108100000000, 0.665902130000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 72 coordinates: [ 0.570108100000000, 0.665902130000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 73 coordinates: [ 0.429891900000000, 0.334097870000000, 0.070586385000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 74 coordinates: [ 0.929891900000000, 0.334097870000000, 0.070586385000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 75 coordinates: [ 0.429891900000000, 0.834097870000000, 0.070586385000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 76 coordinates: [ 0.929891900000000, 0.834097870000000, 0.070586385000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 77 coordinates: [ 0.429891900000000, 0.334097870000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 78 coordinates: [ 0.929891900000000, 0.334097870000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 79 coordinates: [ 0.429891900000000, 0.834097870000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 80 coordinates: [ 0.929891900000000, 0.834097870000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 81 coordinates: [ 0.179891900000000, 0.415902130000000, 0.070586385000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 82 coordinates: [ 0.679891900000000, 0.415902130000000, 0.070586385000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 83 coordinates: [ 0.179891900000000, 0.915902130000000, 0.070586385000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 84 coordinates: [ 0.679891900000000, 0.915902130000000, 0.070586385000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 85 coordinates: [ 0.179891900000000, 0.415902130000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 86 coordinates: [ 0.679891900000000, 0.415902130000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 87 coordinates: [ 0.179891900000000, 0.915902130000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 88 coordinates: [ 0.679891900000000, 0.915902130000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 89 coordinates: [ 0.320108100000000, 0.084097870000000, 0.070586385000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 90 coordinates: [ 0.820108100000000, 0.084097870000000, 0.070586385000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 91 coordinates: [ 0.320108100000000, 0.584097870000000, 0.070586385000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 92 coordinates: [ 0.820108100000000, 0.584097870000000, 0.070586385000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 93 coordinates: [ 0.320108100000000, 0.084097870000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 94 coordinates: [ 0.820108100000000, 0.084097870000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 95 coordinates: [ 0.320108100000000, 0.584097870000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 96 coordinates: [ 0.820108100000000, 0.584097870000000, 0.570586385000000 ] mass: 32.065000 reduced_to: 41 - symbol: Sr # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.499248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.499248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.499248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.999248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.999248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.999248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.249248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.249248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.249248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.249248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.749248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.749248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.749248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.749248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.249248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.249248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.249248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.249248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.749248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.749248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.749248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.749248010000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.499248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.499248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.499248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.499248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.999248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.999248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.999248010000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.999248010000000 ] mass: 87.620000 reduced_to: 105born_effective_charge:- # 1 (S) - [ -0.060493020000000, -0.669984470000000, 0.000000000000000 ] - [ -0.425768550000000, 0.426908100000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.130108040000000 ]- # 2 (S) - [ -0.060493020000000, 0.669984470000000, -0.000000000000000 ] - [ 0.425768550000000, 0.426908100000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.130108040000000 ]- # 3 (S) - [ -1.262323780000000, 0.005047450000000, -0.108452610000000 ] - [ -0.113550570000000, -1.464154680000000, 0.131955170000000 ] - [ 0.013888480000000, -0.205576160000000, -1.205910720000000 ]- # 4 (S) - [ -1.262323780000000, 0.005047450000000, 0.108452610000000 ] - [ -0.113550570000000, -1.464154680000000, -0.131955170000000 ] - [ -0.013888480000000, 0.205576160000000, -1.205910720000000 ]- # 5 (S) - [ -1.262323780000000, -0.005047450000000, 0.108452610000000 ] - [ 0.113550570000000, -1.464154680000000, 0.131955170000000 ] - [ -0.013888480000000, -0.205576160000000, -1.205910720000000 ]- # 6 (S) - [ -1.262323780000000, -0.005047450000000, -0.108452610000000 ] - [ 0.113550570000000, -1.464154680000000, -0.131955170000000 ] - [ 0.013888480000000, 0.205576160000000, -1.205910720000000 ]- # 7 (Sr) - [ 2.585140570000000, -0.335547790000000, 0.000000000000000 ] - 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