# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f59176b8-93fc-455d-9a22-7e178873882d/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 Pb4IF7 / Cmcm (63) / materials id 28087](https://mdr.nims.go.jp/datasets/13460fb8-0dcc-4771-a92d-dab269635bb6) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.022290140000000, -12.306354174999999, 0.000000000000000 ] # a - [ 3.022290140000000, 12.306354174999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.971558260000000 ] # c points: - symbol: F # 1 coordinates: [ 0.355106970000000, 0.110642630000000, 0.520000380000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.644893030000000, 0.889357370000000, 0.020000380000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.110642630000000, 0.355106970000000, 0.479999620000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.889357370000000, 0.644893030000000, 0.979999620000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.644893030000000, 0.889357370000000, 0.479999620000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.355106970000000, 0.110642630000000, 0.979999620000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.889357370000000, 0.644893030000000, 0.520000380000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.110642630000000, 0.355106970000000, 0.020000380000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.225395800000000, 0.225395800000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.774604200000000, 0.774604200000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.437717340000000, 0.562282660000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.562282660000000, 0.437717340000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.225395800000000, 0.225395800000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.774604200000000, 0.774604200000000, 0.500000000000000 ] mass: 18.998403 - symbol: I # 15 coordinates: [ 0.249916110000000, 0.750083890000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.750083890000000, 0.249916110000000, 0.750000000000000 ] mass: 126.904470 - symbol: Pb # 17 coordinates: [ 0.823205280000000, 0.176794720000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.176794720000000, 0.823205280000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.452633500000000, 0.547366500000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.547366500000000, 0.452633500000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 21 coordinates: [ 0.654544750000000, 0.345455250000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.345455250000000, 0.654544750000000, 0.750000000000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.059599870000000, 0.940400130000000, 0.250000000000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.940400130000000, 0.059599870000000, 0.750000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.165437458628641, -0.040629417363571, 0.000000000000000 ] # a* - [ 0.165437458628641, 0.040629417363571, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.167460477895430 ] # c*unit_cell: lattice: - [ 6.044580280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 24.612708349999998, 0.000000000000000 ] # b - 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symbol: Pb # 36 coordinates: [ 0.000000000000000, 0.452633500000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 36 - symbol: Pb # 37 coordinates: [ 0.000000000000000, 0.345455250000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.500000000000000, 0.154544750000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 38 - symbol: Pb # 39 coordinates: [ 0.500000000000000, 0.440400130000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 40 coordinates: [ 0.000000000000000, 0.059599870000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 40 - symbol: Pb # 41 coordinates: [ 0.500000000000000, 0.676794720000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 42 coordinates: [ 0.000000000000000, 0.823205280000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 34 - symbol: Pb # 43 coordinates: [ 0.000000000000000, 0.547366500000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 35 - symbol: Pb # 44 coordinates: [ 0.500000000000000, 0.952633500000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 36 - symbol: Pb # 45 coordinates: [ 0.500000000000000, 0.845455250000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 46 coordinates: [ 0.000000000000000, 0.654544750000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 38 - symbol: Pb # 47 coordinates: [ 0.000000000000000, 0.940400130000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 39 - symbol: Pb # 48 coordinates: [ 0.500000000000000, 0.559599870000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 40supercell: lattice: - [ 6.044580280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 24.612708349999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.943116520000000 ] # c points: - symbol: F # 1 coordinates: [ 0.732874800000000, 0.377767830000000, 0.260000190000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.732874800000000, 0.377767830000000, 0.760000190000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.767125200000000, 0.122232170000000, 0.010000190000000 ] mass: 18.998403 reduced_to: 3 - 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symbol: F # 49 coordinates: [ 0.000000000000000, 0.562282660000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 50 coordinates: [ 0.000000000000000, 0.562282660000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 51 coordinates: [ 0.500000000000000, 0.937717340000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 52 coordinates: [ 0.500000000000000, 0.937717340000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 53 coordinates: [ 0.725395800000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 54 coordinates: [ 0.725395800000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 55 coordinates: [ 0.274604200000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 56 coordinates: [ 0.274604200000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: I # 57 coordinates: [ 0.500000000000000, 0.250083890000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.500000000000000, 0.250083890000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.249916110000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.000000000000000, 0.249916110000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.750083890000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 62 coordinates: [ 0.000000000000000, 0.750083890000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 63 coordinates: [ 0.500000000000000, 0.749916110000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 64 coordinates: [ 0.500000000000000, 0.749916110000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 59 - symbol: Pb # 65 coordinates: [ 0.000000000000000, 0.176794720000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 66 coordinates: [ 0.000000000000000, 0.176794720000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 67 coordinates: [ 0.500000000000000, 0.323205280000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 68 coordinates: [ 0.500000000000000, 0.323205280000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 69 coordinates: [ 0.500000000000000, 0.047366500000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 70 coordinates: [ 0.500000000000000, 0.047366500000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 71 coordinates: [ 0.000000000000000, 0.452633500000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 71 - symbol: Pb # 72 coordinates: [ 0.000000000000000, 0.452633500000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 71 - symbol: Pb # 73 coordinates: [ 0.000000000000000, 0.345455250000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 74 coordinates: [ 0.000000000000000, 0.345455250000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 75 coordinates: [ 0.500000000000000, 0.154544750000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 75 - symbol: Pb # 76 coordinates: [ 0.500000000000000, 0.154544750000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 75 - symbol: Pb # 77 coordinates: [ 0.500000000000000, 0.440400130000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 78 coordinates: [ 0.500000000000000, 0.440400130000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 77 - symbol: Pb # 79 coordinates: [ 0.000000000000000, 0.059599870000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 80 coordinates: [ 0.000000000000000, 0.059599870000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 79 - symbol: Pb # 81 coordinates: [ 0.500000000000000, 0.676794720000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 82 coordinates: [ 0.500000000000000, 0.676794720000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 65 - symbol: Pb # 83 coordinates: [ 0.000000000000000, 0.823205280000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 84 coordinates: [ 0.000000000000000, 0.823205280000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 67 - symbol: Pb # 85 coordinates: [ 0.000000000000000, 0.547366500000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 86 coordinates: [ 0.000000000000000, 0.547366500000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 69 - symbol: Pb # 87 coordinates: [ 0.500000000000000, 0.952633500000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 71 - symbol: Pb # 88 coordinates: [ 0.500000000000000, 0.952633500000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 71 - symbol: Pb # 89 coordinates: [ 0.500000000000000, 0.845455250000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 90 coordinates: [ 0.500000000000000, 0.845455250000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 73 - symbol: Pb # 91 coordinates: [ 0.000000000000000, 0.654544750000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 75 - symbol: Pb # 92 coordinates: [ 0.000000000000000, 0.654544750000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 75 - symbol: Pb # 93 coordinates: [ 0.000000000000000, 0.940400130000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 77 - 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