# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7c877b3-97f6-435b-8a96-31c4c5238a01/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 Ba2I2O / Ibam (72) / materials id 551835](https://mdr.nims.go.jp/datasets/c2a252cd-b70e-44ba-87d4-2a915c27ae8d) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Ba # 81 coordinates: [ 0.337701170000000, 0.094796480000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 82 coordinates: [ 0.837701170000000, 0.094796480000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 83 coordinates: [ 0.337701170000000, 0.094796480000000, 0.833333333333333 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 84 coordinates: [ 0.837701170000000, 0.094796480000000, 0.833333333333333 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 85 coordinates: [ 0.162298830000000, 0.094796480000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 86 coordinates: [ 0.662298830000000, 0.094796480000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 87 coordinates: [ 0.162298830000000, 0.094796480000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 88 coordinates: [ 0.662298830000000, 0.094796480000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 89 coordinates: [ 0.162298830000000, 0.094796480000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 90 coordinates: [ 0.662298830000000, 0.094796480000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 91 coordinates: [ 0.087701170000000, 0.405203520000000, 0.166666666666667 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 92 coordinates: [ 0.587701170000000, 0.405203520000000, 0.166666666666667 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 93 coordinates: [ 0.087701170000000, 0.405203520000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 94 coordinates: [ 0.587701170000000, 0.405203520000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 95 coordinates: [ 0.087701170000000, 0.405203520000000, 0.833333333333333 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 96 coordinates: [ 0.587701170000000, 0.405203520000000, 0.833333333333333 ] mass: 137.327000 reduced_to: 67 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.583333333333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.000000000000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.000000000000000, 0.916666666666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.000000000000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.000000000000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.083333333333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 117 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 118 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416666666666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 103born_effective_charge:- # 1 (I) - [ -1.290602590000000, 0.009490050000000, -0.000000000000000 ] - [ 0.008017780000000, -1.532205950000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.193521840000000 ]- # 2 (I) - [ -1.290602590000000, -0.009490050000000, 0.000000000000000 ] - [ -0.008017780000000, -1.532205950000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.193521840000000 ]- # 3 (I) - [ -1.290602590000000, -0.009490050000000, 0.000000000000000 ] - [ -0.008017780000000, -1.532205950000000, -0.000000000000000 ] - 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