# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25852a4b-a117-4d16-b703-8615cd28192f/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 Sr2GeS4 / P2_1/m (11) / materials id 4578](https://mdr.nims.go.jp/datasets/57b356a6-7ddb-4c96-91bf-ad624200d16f) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.658124030000000, 0.000000000000000, -0.019393950000000 ] # a - [ 0.000000000000000, 6.616825120000000, 0.000000000000000 ] # b - 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symbol: Ge # 10 coordinates: [ 0.273987570000000, 0.750000000000000, 0.199705680000000 ] mass: 72.640000 - symbol: Sr # 11 coordinates: [ 0.235696670000000, 0.250000000000000, 0.433353070000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.764303330000000, 0.750000000000000, 0.566646930000000 ] mass: 87.620000 - symbol: Sr # 13 coordinates: [ 0.277238080000000, 0.250000000000000, 0.945794540000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.722761920000000, 0.750000000000000, 0.054205460000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.150335095169386, 0.000000000000000, 0.048969379606692 ] # a* - [ 0.000000000000000, 0.151129882060416, 0.000000000000000 ] # b* - [ 0.000375745091256, 0.000000000000000, 0.128996796487720 ] # c*unit_cell: lattice: - [ 6.658124030000000, 0.000000000000000, -0.019393950000000 ] # a - [ 0.000000000000000, 6.616825120000000, 0.000000000000000 ] # b - [ -2.527537210000000, 0.000000000000000, 7.759492770000000 ] # c points: - symbol: S # 1 coordinates: [ 0.496969670000000, 0.493512730000000, 0.260358280000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: Sr # 85 coordinates: [ 0.117848335000000, 0.125000000000000, 0.716676535000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 86 coordinates: [ 0.617848335000000, 0.125000000000000, 0.716676535000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 87 coordinates: [ 0.117848335000000, 0.625000000000000, 0.716676535000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 88 coordinates: [ 0.617848335000000, 0.625000000000000, 0.716676535000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 89 coordinates: [ 0.382151665000000, 0.375000000000000, 0.283323465000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 90 coordinates: [ 0.882151665000000, 0.375000000000000, 0.283323465000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 91 coordinates: [ 0.382151665000000, 0.875000000000000, 0.283323465000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 92 coordinates: [ 0.882151665000000, 0.875000000000000, 0.283323465000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 93 coordinates: [ 0.382151665000000, 0.375000000000000, 0.783323465000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 94 coordinates: [ 0.882151665000000, 0.375000000000000, 0.783323465000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 95 coordinates: [ 0.382151665000000, 0.875000000000000, 0.783323465000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 96 coordinates: [ 0.882151665000000, 0.875000000000000, 0.783323465000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 97 coordinates: [ 0.138619040000000, 0.125000000000000, 0.472897270000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.638619040000000, 0.125000000000000, 0.472897270000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.138619040000000, 0.625000000000000, 0.472897270000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.638619040000000, 0.625000000000000, 0.472897270000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.138619040000000, 0.125000000000000, 0.972897270000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.638619040000000, 0.125000000000000, 0.972897270000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.138619040000000, 0.625000000000000, 0.972897270000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 104 coordinates: [ 0.638619040000000, 0.625000000000000, 0.972897270000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 105 coordinates: [ 0.361380960000000, 0.375000000000000, 0.027102730000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.861380960000000, 0.375000000000000, 0.027102730000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.361380960000000, 0.875000000000000, 0.027102730000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.861380960000000, 0.875000000000000, 0.027102730000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.361380960000000, 0.375000000000000, 0.527102730000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 110 coordinates: [ 0.861380960000000, 0.375000000000000, 0.527102730000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 111 coordinates: [ 0.361380960000000, 0.875000000000000, 0.527102730000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 112 coordinates: [ 0.861380960000000, 0.875000000000000, 0.527102730000000 ] mass: 87.620000 reduced_to: 105born_effective_charge:- # 1 (S) - [ -1.714740190000000, -0.016815620000000, -0.028025310000000 ] - [ 0.228468910000000, -2.202492580000000, 0.114798030000000 ] - [ -0.013296110000000, -0.019941710000000, -1.646318520000000 ]- # 2 (S) - [ -1.714740190000000, 0.016815620000000, -0.028025310000000 ] - [ -0.228468910000000, -2.202492580000000, -0.114798030000000 ] - [ -0.013296110000000, 0.019941710000000, -1.646318520000000 ]- # 3 (S) - [ -1.714740190000000, -0.016815620000000, -0.028025310000000 ] - [ 0.228468910000000, -2.202492580000000, 0.114798030000000 ] - [ -0.013296110000000, -0.019941710000000, -1.646318520000000 ]- # 4 (S) - [ -1.714740190000000, 0.016815620000000, -0.028025310000000 ] - [ -0.228468910000000, -2.202492580000000, -0.114798030000000 ] - [ -0.013296110000000, 0.019941710000000, -1.646318520000000 ]- # 5 (S) - [ -2.626629820000000, 0.000000000000000, 0.687637180000000 ] - [ 0.000000000000000, -1.490953170000000, 0.000000000000000 ] - [ 0.773829890000000, 0.000000000000000, -2.091681200000000 ]- # 6 (S) - [ -2.626629820000000, 0.000000000000000, 0.687637180000000 ] - [ 0.000000000000000, -1.490953170000000, 0.000000000000000 ] - [ 0.773829890000000, 0.000000000000000, -2.091681200000000 ]- # 7 (S) - [ -1.757481790000000, 0.000000000000000, -0.442172890000000 ] - [ 0.000000000000000, -1.475908280000000, 0.000000000000000 ] - [ -0.563484350000000, 0.000000000000000, -2.698258730000000 ]- # 8 (S) - [ -1.757481790000000, 0.000000000000000, -0.442172890000000 ] - [ 0.000000000000000, -1.475908280000000, 0.000000000000000 ] - [ -0.563484350000000, 0.000000000000000, -2.698258730000000 ]- # 9 (Ge) - [ 2.580317140000000, 0.000000000000000, -0.068622790000000 ] - [ 0.000000000000000, 2.365748280000000, 0.000000000000000 ] - [ -0.065639240000000, 0.000000000000000, 2.719562570000000 ]- # 10 (Ge) - [ 2.580317140000000, 0.000000000000000, -0.068622790000000 ] - [ 0.000000000000000, 2.365748280000000, 0.000000000000000 ] - 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