# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d5351cf-e169-4183-b13d-1d8012eab901/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 RbBe2BO3F2 / R32 (155) / materials id 7323](https://mdr.nims.go.jp/datasets/858de8f6-6b7a-4cef-b661-c09895714012) ## 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: "R32" number: 155 Hall_symbol: "R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Rb # 9 coordinates: [ 0.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.224718958212438, 0.129741551229838, 0.050022862198825 ] # a* - [ -0.224718958212438, 0.129741550646731, 0.050022862198825 ] # b* - [ -0.000000000000000, -0.259483101876569, 0.050022862198825 ] # c*unit_cell: lattice: - [ 4.450002830000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.225001420000000, 3.853815500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.990859300000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.471771470000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.528228530000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805104810000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.861561860000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.138438140000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.194895190000000 ] mass: 9.012182 reduced_to: 2 - symbol: B # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 10.811000 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.309288340000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.690711660000000, 0.690711660000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.309288340000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.975955010000000, 0.333333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 10 - 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symbol: Be # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.471771470000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.471771470000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.528228530000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.528228530000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.528228530000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.528228530000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.805104810000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.805104810000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.805104810000000 ] mass: 9.012182 reduced_to: 1 - 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symbol: O # 57 coordinates: [ 0.333333335000000, 0.321310840000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 58 coordinates: [ 0.833333335000000, 0.321310840000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 59 coordinates: [ 0.333333335000000, 0.821310840000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 60 coordinates: [ 0.833333335000000, 0.821310840000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 61 coordinates: [ 0.321310840000000, 0.333333335000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.821310840000000, 0.333333335000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.321310840000000, 0.833333335000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.821310840000000, 0.833333335000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 65 coordinates: [ 0.012022495000000, 0.178689160000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.512022495000000, 0.178689160000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.012022495000000, 0.678689160000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 68 coordinates: [ 0.512022495000000, 0.678689160000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 69 coordinates: [ 0.166666665000000, 0.487977505000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.666666665000000, 0.487977505000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.166666665000000, 0.987977505000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 72 coordinates: [ 0.666666665000000, 0.987977505000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 45 - symbol: F # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.394916960000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.394916960000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.394916960000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.394916960000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.605083040000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.605083040000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.605083040000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.605083040000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.728250290000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.728250290000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.728250290000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.728250290000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.938416380000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.938416380000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.938416380000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.938416380000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.061583620000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.061583620000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.061583620000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.061583620000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.271749710000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.271749710000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.271749710000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.271749710000000 ] mass: 18.998403 reduced_to: 77 - symbol: Rb # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 97born_effective_charge:- # 1 (Be) - [ 1.884424000000000, -0.153011920000000, -0.000000000000000 ] - [ 0.153011920000000, 1.884424000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.590166460000000 ]- # 2 (Be) - [ 1.884423999821403, 0.153011920309340, 0.000000000000000 ] - [ -0.153011919690660, 1.884424000178598, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.590166460000000 ]- # 3 (B) - [ 2.696670060000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.696670060000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.559198900000000 ]- # 4 (O) - [ -2.323062140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.583620690000000, -0.197351280000000 ] - [ -0.000000000000000, -0.192682420000000, -0.794013050000000 ]- # 5 (O) - [ -1.768481052500000, -0.320187541066825, -0.170911222051704 ] - [ -0.320187539244376, -2.138201777500000, 0.098675639778257 ] - [ -0.166867870482755, 0.096341210216497, -0.794013050000000 ]- # 6 (O) - [ -1.768481052500000, 0.320187539627781, 0.170911222051704 ] - [ 0.320187540683420, -2.138201777500000, 0.098675640221743 ] - [ 0.166867870482756, 0.096341209783502, -0.794013050000000 ]- # 7 (F) - 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