# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a26a93d7-8f66-40d3-8f05-c920412e827b/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 Sr2InI5 / I4/mcm (140) / materials id 23504](https://mdr.nims.go.jp/datasets/519c0394-ce0c-4a39-a0c2-6dcdd6f4f3da) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.465826125000000, 4.465826125000000, 7.426487735000000 ] # a - [ 4.465826125000000, -4.465826125000000, 7.426487735000000 ] # b - [ 4.465826125000000, 4.465826125000000, -7.426487735000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.654120300000000, 0.845879700000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.154120300000000, 0.654120300000000, 0.808240600000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.345879700000000, 0.154120300000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.845879700000000, 0.345879700000000, 0.191759400000000 ] mass: 87.620000 - symbol: In # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.990414000000000, 0.793525220000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.490414000000000, 0.990414000000000, 0.196888780000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.793525220000000, 0.293525220000000, 0.803111220000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.509586000000000, 0.009586000000000, 0.803111220000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.206474780000000, 0.706474780000000, 0.196888780000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.706474780000000, 0.509586000000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.009586000000000, 0.206474780000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.293525220000000, 0.490414000000000, 0.500000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.111961367506219, 0.067326577224866 ] # a* - [ 0.111961367506219, 0.000000000000000, 0.067326577224866 ] # b* - [ 0.111961367506219, 0.111961367506219, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.931652250000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.931652250000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.852975470000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.845879700000000, 0.654120300000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.154120300000000, 0.654120300000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.654120300000000, 0.845879700000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.345879700000000, 0.845879700000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.345879700000000, 0.154120300000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.654120300000000, 0.154120300000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 7 coordinates: [ 0.154120300000000, 0.345879700000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 8 coordinates: [ 0.845879700000000, 0.345879700000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: In # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 10 - symbol: I # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.151555610000000, 0.348444390000000, 0.641969610000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.348444390000000, 0.848444390000000, 0.641969610000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.651555610000000, 0.151555610000000, 0.641969610000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.151555610000000, 0.651555610000000, 0.858030390000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.848444390000000, 0.348444390000000, 0.858030390000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.651555610000000, 0.848444390000000, 0.858030390000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.348444390000000, 0.151555610000000, 0.858030390000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.848444390000000, 0.651555610000000, 0.641969610000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 25 coordinates: [ 0.651555610000000, 0.848444390000000, 0.141969610000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 26 coordinates: [ 0.848444390000000, 0.348444390000000, 0.141969610000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 27 coordinates: [ 0.151555610000000, 0.651555610000000, 0.141969610000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 28 coordinates: [ 0.651555610000000, 0.151555610000000, 0.358030390000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 29 coordinates: [ 0.348444390000000, 0.848444390000000, 0.358030390000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 30 coordinates: [ 0.151555610000000, 0.348444390000000, 0.358030390000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 31 coordinates: [ 0.848444390000000, 0.651555610000000, 0.358030390000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 32 coordinates: [ 0.348444390000000, 0.151555610000000, 0.141969610000000 ] mass: 126.904470 reduced_to: 22supercell: lattice: - [ 17.863304500000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.863304500000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.852975470000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.422939850000000, 0.327060150000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.922939850000000, 0.327060150000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.422939850000000, 0.827060150000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.922939850000000, 0.827060150000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.077060150000000, 0.327060150000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.577060150000000, 0.327060150000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.077060150000000, 0.827060150000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.577060150000000, 0.827060150000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.327060150000000, 0.422939850000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.827060150000000, 0.422939850000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.327060150000000, 0.922939850000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.827060150000000, 0.922939850000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.172939850000000, 0.422939850000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.672939850000000, 0.422939850000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.172939850000000, 0.922939850000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.672939850000000, 0.922939850000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.172939850000000, 0.077060150000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 18 coordinates: [ 0.672939850000000, 0.077060150000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 19 coordinates: [ 0.172939850000000, 0.577060150000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 20 coordinates: [ 0.672939850000000, 0.577060150000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 21 coordinates: [ 0.327060150000000, 0.077060150000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 22 coordinates: [ 0.827060150000000, 0.077060150000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 23 coordinates: [ 0.327060150000000, 0.577060150000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 24 coordinates: [ 0.827060150000000, 0.577060150000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 25 coordinates: [ 0.077060150000000, 0.172939850000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 26 coordinates: [ 0.577060150000000, 0.172939850000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 27 coordinates: [ 0.077060150000000, 0.672939850000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 28 coordinates: [ 0.577060150000000, 0.672939850000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 29 coordinates: [ 0.422939850000000, 0.172939850000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 30 coordinates: [ 0.922939850000000, 0.172939850000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 31 coordinates: [ 0.422939850000000, 0.672939850000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 32 coordinates: [ 0.922939850000000, 0.672939850000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: In # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 33 - 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