# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e598d373-946a-4c6d-970b-5e74a1279920/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 RbBrO4 / I4_1/a (88) / materials id 754717](https://mdr.nims.go.jp/datasets/36eb1653-dca7-4582-b46d-8ab1566286fc) ## 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: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"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: - 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symbol: O # 9 coordinates: [ 0.207183280000000, 0.354159190000000, 0.697005890000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.092846700000000, 0.739822610000000, 0.197005890000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.104159190000000, 0.907153300000000, 0.646975910000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.489822610000000, 0.792816720000000, 0.146975910000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000623382, 0.176547724428535, 0.072806662806807 ] # a* - [ 0.176547724428535, 0.000000000623382, 0.072806662806807 ] # b* - [ 0.176547723805153, 0.176547725051917, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.664190820000000, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 5.664190820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.735006680000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - 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symbol: O # 66 coordinates: [ 0.637507495000000, 0.289004550000000, 0.067831710000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.137507495000000, 0.789004550000000, 0.067831710000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 68 coordinates: [ 0.637507495000000, 0.789004550000000, 0.067831710000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 69 coordinates: [ 0.137507495000000, 0.039004550000000, 0.182168290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.637507495000000, 0.039004550000000, 0.182168290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.137507495000000, 0.539004550000000, 0.182168290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 72 coordinates: [ 0.637507495000000, 0.539004550000000, 0.182168290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 73 coordinates: [ 0.039004550000000, 0.362492505000000, 0.817831710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.539004550000000, 0.362492505000000, 0.817831710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.039004550000000, 0.862492505000000, 0.817831710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.539004550000000, 0.862492505000000, 0.817831710000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.289004550000000, 0.362492505000000, 0.932168290000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.789004550000000, 0.362492505000000, 0.932168290000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 79 coordinates: [ 0.289004550000000, 0.862492505000000, 0.932168290000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 80 coordinates: [ 0.789004550000000, 0.862492505000000, 0.932168290000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 81 coordinates: [ 0.210995450000000, 0.137507495000000, 0.932168290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.710995450000000, 0.137507495000000, 0.932168290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.210995450000000, 0.637507495000000, 0.932168290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.710995450000000, 0.637507495000000, 0.932168290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.460995450000000, 0.137507495000000, 0.817831710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.960995450000000, 0.137507495000000, 0.817831710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.460995450000000, 0.637507495000000, 0.817831710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.960995450000000, 0.637507495000000, 0.817831710000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.362492505000000, 0.460995450000000, 0.182168290000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.862492505000000, 0.460995450000000, 0.182168290000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.362492505000000, 0.960995450000000, 0.182168290000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.862492505000000, 0.960995450000000, 0.182168290000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.362492505000000, 0.210995450000000, 0.067831710000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.862492505000000, 0.210995450000000, 0.067831710000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.362492505000000, 0.710995450000000, 0.067831710000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.862492505000000, 0.710995450000000, 0.067831710000000 ] mass: 15.999400 reduced_to: 61born_effective_charge:- # 1 (Rb) - [ 1.387285490000000, 0.017148560000000, -0.000000000000000 ] - [ -0.017148560000000, 1.387285490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.300645070000000 ]- # 2 (Rb) - [ 1.387285490000000, 0.017148560000000, -0.000000000000000 ] - [ -0.017148560000000, 1.387285490000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.300645070000000 ]- # 3 (Br) - [ 2.885744120000000, -0.065854670000000, 0.000000000000000 ] - [ 0.065854670000000, 2.885744120000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.960553120000000 ]- # 4 (Br) - [ 2.885744120000000, -0.065854670000000, -0.000000000000000 ] - [ 0.065854670000000, 2.885744120000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.960553120000000 ]- # 5 (O) - [ -1.309576670000000, 0.260557820000000, 0.425377600000000 ] - [ 0.236204770000000, -0.826938130000000, -0.144926950000000 ] - [ 0.448276080000000, -0.143994330000000, -1.065299550000000 ]- # 6 (O) - [ -1.309576670000000, 0.260557820000000, -0.425377600000000 ] - [ 0.236204770000000, -0.826938130000000, 0.144926950000000 ] - [ -0.448276080000000, 0.143994330000000, -1.065299550000000 ]- # 7 (O) - [ -0.826938130000000, -0.236204770000000, -0.144926950000000 ] - [ -0.260557820000000, -1.309576670000000, -0.425377600000000 ] - [ -0.143994330000000, -0.448276080000000, -1.065299550000000 ]- # 8 (O) - [ -0.826938130000000, -0.236204770000000, 0.144926950000000 ] - [ -0.260557820000000, -1.309576670000000, 0.425377600000000 ] - [ 0.143994330000000, 0.448276080000000, -1.065299550000000 ]- # 9 (O) - [ -0.826938130000000, -0.236204770000000, -0.144926950000000 ] - [ -0.260557820000000, -1.309576670000000, -0.425377600000000 ] - [ -0.143994330000000, -0.448276080000000, -1.065299550000000 ]- # 10 (O) - [ -0.826938130000000, -0.236204770000000, 0.144926950000000 ] - [ -0.260557820000000, -1.309576670000000, 0.425377600000000 ] - [ 0.143994330000000, 0.448276080000000, -1.065299550000000 ]- # 11 (O) - [ -1.309576670000000, 0.260557820000000, 0.425377600000000 ] - [ 0.236204770000000, -0.826938130000000, -0.144926950000000 ] - [ 0.448276080000000, -0.143994330000000, -1.065299550000000 ]- # 12 (O) - [ -1.309576670000000, 0.260557820000000, -0.425377600000000 ] - [ 0.236204770000000, -0.826938130000000, 0.144926950000000 ] - [ -0.448276080000000, 0.143994330000000, -1.065299550000000 ]dielectric_constant: - [ 2.481390450000000, -0.000000490000000, 0.000000000000000 ] - [ 0.000000490000000, 2.481390450000000, 0.000000000000000 ] - 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