# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37fe5e6d-f9fe-44db-9d26-57f01d3d35e1/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 SrGe2 / Pnma (62) / materials id 1244](https://mdr.nims.go.jp/datasets/d119c6cb-7d10-4bec-94bb-00b9e12fd163) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.673694390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.442589330000000, 0.000000000000000 ] # b - 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symbol: Sr # 66 coordinates: [ 0.673308405000000, 0.125000000000000, 0.594295970000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.173308405000000, 0.625000000000000, 0.594295970000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.673308405000000, 0.625000000000000, 0.594295970000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.326691595000000, 0.375000000000000, 0.405704030000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.826691595000000, 0.375000000000000, 0.405704030000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.326691595000000, 0.875000000000000, 0.405704030000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.826691595000000, 0.875000000000000, 0.405704030000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 73 coordinates: [ 0.423308405000000, 0.125000000000000, 0.905704030000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.923308405000000, 0.125000000000000, 0.905704030000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.423308405000000, 0.625000000000000, 0.905704030000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.923308405000000, 0.625000000000000, 0.905704030000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.076691595000000, 0.375000000000000, 0.094295970000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 78 coordinates: [ 0.576691595000000, 0.375000000000000, 0.094295970000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 79 coordinates: [ 0.076691595000000, 0.875000000000000, 0.094295970000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 80 coordinates: [ 0.576691595000000, 0.875000000000000, 0.094295970000000 ] mass: 87.620000 reduced_to: 77 - symbol: Sr # 81 coordinates: [ 0.258002755000000, 0.125000000000000, 0.191639950000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 82 coordinates: [ 0.758002755000000, 0.125000000000000, 0.191639950000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 83 coordinates: [ 0.258002755000000, 0.625000000000000, 0.191639950000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 84 coordinates: [ 0.758002755000000, 0.625000000000000, 0.191639950000000 ] mass: 87.620000 reduced_to: 81 - symbol: Sr # 85 coordinates: [ 0.241997245000000, 0.375000000000000, 0.808360050000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 86 coordinates: [ 0.741997245000000, 0.375000000000000, 0.808360050000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 87 coordinates: [ 0.241997245000000, 0.875000000000000, 0.808360050000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 88 coordinates: [ 0.741997245000000, 0.875000000000000, 0.808360050000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 89 coordinates: [ 0.008002755000000, 0.125000000000000, 0.308360050000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 90 coordinates: [ 0.508002755000000, 0.125000000000000, 0.308360050000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 91 coordinates: [ 0.008002755000000, 0.625000000000000, 0.308360050000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 92 coordinates: [ 0.508002755000000, 0.625000000000000, 0.308360050000000 ] mass: 87.620000 reduced_to: 89 - symbol: Sr # 93 coordinates: [ 0.491997245000000, 0.375000000000000, 0.691639950000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 94 coordinates: [ 0.991997245000000, 0.375000000000000, 0.691639950000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 95 coordinates: [ 0.491997245000000, 0.875000000000000, 0.691639950000000 ] mass: 87.620000 reduced_to: 93 - symbol: Sr # 96 coordinates: [ 0.991997245000000, 0.875000000000000, 0.691639950000000 ] mass: 87.620000 reduced_to: 93born_effective_charge:- # 1 (Ge) - [ -0.998782890000000, -0.618030450000000, 0.010508780000000 ] - [ 0.152277200000000, -0.881014260000000, 0.383723640000000 ] - [ 0.248042710000000, 0.304788680000000, -1.145086530000000 ]- # 2 (Ge) - [ -0.998782890000000, 0.618030450000000, 0.010508780000000 ] - [ -0.152277200000000, -0.881014260000000, -0.383723640000000 ] - [ 0.248042710000000, -0.304788680000000, -1.145086530000000 ]- # 3 (Ge) - [ -0.998782890000000, 0.618030450000000, -0.010508780000000 ] - [ -0.152277200000000, -0.881014260000000, 0.383723640000000 ] - [ -0.248042710000000, 0.304788680000000, -1.145086530000000 ]- # 4 (Ge) - [ -0.998782890000000, -0.618030450000000, -0.010508780000000 ] - [ 0.152277200000000, -0.881014260000000, -0.383723640000000 ] - [ -0.248042710000000, -0.304788680000000, -1.145086530000000 ]- # 5 (Ge) - [ -0.998782890000000, -0.618030450000000, 0.010508780000000 ] - [ 0.152277200000000, -0.881014260000000, 0.383723640000000 ] - [ 0.248042710000000, 0.304788680000000, -1.145086530000000 ]- # 6 (Ge) - [ -0.998782890000000, 0.618030450000000, 0.010508780000000 ] - [ -0.152277200000000, -0.881014260000000, -0.383723640000000 ] - [ 0.248042710000000, -0.304788680000000, -1.145086530000000 ]- # 7 (Ge) - [ -0.998782890000000, 0.618030450000000, -0.010508780000000 ] - [ -0.152277200000000, -0.881014260000000, 0.383723640000000 ] - [ -0.248042710000000, 0.304788680000000, -1.145086530000000 ]- # 8 (Ge) - [ -0.998782890000000, -0.618030450000000, -0.010508780000000 ] - [ 0.152277200000000, -0.881014260000000, -0.383723640000000 ] - [ -0.248042710000000, -0.304788680000000, -1.145086530000000 ]- # 9 (Ge) - [ -1.949185610000000, 0.000000000000000, -1.140765350000000 ] - [ 0.000000000000000, -1.250823350000000, 0.000000000000000 ] - [ -0.434397210000000, 0.000000000000000, -0.238393190000000 ]- # 10 (Ge) - [ -1.949185610000000, 0.000000000000000, -1.140765350000000 ] - [ 0.000000000000000, -1.250823350000000, 0.000000000000000 ] - [ -0.434397210000000, 0.000000000000000, -0.238393190000000 ]- # 11 (Ge) - [ -1.949185610000000, 0.000000000000000, 1.140765350000000 ] - [ 0.000000000000000, -1.250823350000000, 0.000000000000000 ] - [ 0.434397210000000, 0.000000000000000, -0.238393190000000 ]- # 12 (Ge) - [ -1.949185610000000, 0.000000000000000, 1.140765350000000 ] - [ 0.000000000000000, -1.250823350000000, 0.000000000000000 ] - [ 0.434397210000000, 0.000000000000000, -0.238393190000000 ]- # 13 (Ge) - [ -2.326241630000000, 0.000000000000000, 0.727976060000000 ] - [ 0.000000000000000, -1.444233490000000, 0.000000000000000 ] - [ 1.217459380000000, 0.000000000000000, -2.843445090000000 ]- # 14 (Ge) - [ -2.326241630000000, 0.000000000000000, 0.727976060000000 ] - [ 0.000000000000000, -1.444233490000000, 0.000000000000000 ] - [ 1.217459380000000, 0.000000000000000, -2.843445090000000 ]- # 15 (Ge) - [ -2.326241630000000, 0.000000000000000, -0.727976060000000 ] - [ 0.000000000000000, -1.444233490000000, 0.000000000000000 ] - [ -1.217459380000000, 0.000000000000000, -2.843445090000000 ]- # 16 (Ge) - [ -2.326241630000000, 0.000000000000000, -0.727976060000000 ] - [ 0.000000000000000, -1.444233490000000, 0.000000000000000 ] - [ -1.217459380000000, 0.000000000000000, -2.843445090000000 ]- # 17 (Sr) - [ 3.357701000000000, 0.000000000000000, -1.046451710000000 ] - [ 0.000000000000000, 1.786729180000000, 0.000000000000000 ] - [ 0.237831040000000, 0.000000000000000, 2.106823820000000 ]- # 18 (Sr) - [ 3.357701000000000, 0.000000000000000, -1.046451710000000 ] - [ 0.000000000000000, 1.786729180000000, 0.000000000000000 ] - [ 0.237831040000000, 0.000000000000000, 2.106823820000000 ]- # 19 (Sr) - [ 3.357701000000000, 0.000000000000000, 1.046451710000000 ] - [ 0.000000000000000, 1.786729180000000, 0.000000000000000 ] - [ -0.237831040000000, 0.000000000000000, 2.106823820000000 ]- # 20 (Sr) - [ 3.357701000000000, 0.000000000000000, 1.046451710000000 ] - [ 0.000000000000000, 1.786729180000000, 0.000000000000000 ] - [ -0.237831040000000, 0.000000000000000, 2.106823820000000 ]- # 21 (Sr) - [ 2.915292000000000, 0.000000000000000, 0.321751540000000 ] - [ 0.000000000000000, 2.670356180000000, 0.000000000000000 ] - [ 0.280910370000000, 0.000000000000000, 3.265187530000000 ]- # 22 (Sr) - [ 2.915292000000000, 0.000000000000000, 0.321751540000000 ] - [ 0.000000000000000, 2.670356180000000, 0.000000000000000 ] - [ 0.280910370000000, 0.000000000000000, 3.265187530000000 ]- # 23 (Sr) - [ 2.915292000000000, 0.000000000000000, -0.321751540000000 ] - [ 0.000000000000000, 2.670356180000000, 0.000000000000000 ] - [ -0.280910370000000, 0.000000000000000, 3.265187530000000 ]- # 24 (Sr) - [ 2.915292000000000, 0.000000000000000, -0.321751540000000 ] - [ 0.000000000000000, 2.670356180000000, 0.000000000000000 ] - [ -0.280910370000000, 0.000000000000000, 3.265187530000000 ]dielectric_constant: - [ 31.407240560000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 14.735857070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 21.667974720000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0852777100000000, -0.0787532200000000, 0.0287090400000000 ] - [ -0.0322422700000000, -0.0612156300000000, 0.0193930400000000 ] - [ -0.0320358500000000, -0.0615107800000000, 0.0193843200000000 ] - [ -0.0323264300000000, -0.0612557900000000, 0.0194239700000000 ] - [ 0.0324876300000000, -0.0612709700000000, -0.0195150800000000 ] - [ 0.0322581000000000, -0.0609703900000000, -0.0193692200000000 ] - [ 0.0324862900000000, -0.0610419600000000, -0.0192624200000000 ] - [ 0.0322581300000000, -0.0611898700000000, -0.0192842500000000 ] - 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