# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02082291-00b1-4d2c-9bb0-213be25656a4/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 CsBiF6 / R-3 (148) / materials id 27422](https://mdr.nims.go.jp/datasets/0b442cd8-a7e2-4edf-930d-de30e793369f) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"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: - [ 4.008342720000003, 2.314217836666664, 2.724990629999997 ] # a - [ -4.008342799999996, 2.314217706666664, 2.724990629999997 ] # b - [ 0.000000080000004, -4.628435543333335, 2.724990629999997 ] # c points: - symbol: F # 1 coordinates: [ 0.078158760000000, 0.794561010000002, 0.682788900000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.682788900000000, 0.078158760000002, 0.794561010000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.205438990000000, 0.317211100000001, 0.921841240000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.317211100000000, 0.921841240000001, 0.205438990000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.921841240000000, 0.205438990000001, 0.317211100000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.794561010000000, 0.682788900000002, 0.078158760000000 ] mass: 18.998403 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.500000000000001, 0.500000000000000 ] mass: 132.905452 - symbol: Bi # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.124739830213221, 0.072018577377110, 0.122324579638402 ] # a* - [ -0.124739832548953, 0.072018573064990, 0.122324579638402 ] # b* - [ 0.000000002335732, -0.144037150442100, 0.122324579638402 ] # c*unit_cell: lattice: - [ 8.016685519999999, 0.000000130000000, 0.000000000000000 ] # a - [ -4.008342880000000, 6.942653250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.174971890000000 ] # c points: - symbol: F # 1 coordinates: [ 0.559655870000000, 0.835713990000000, 0.518502890000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.164286010000000, 0.723941880000000, 0.518502890000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.723941880000000, 0.559655870000000, 0.481497110000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.835713990000000, 0.276058120000000, 0.481497110000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.440344130000000, 0.164286010000000, 0.481497110000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.276058120000000, 0.440344130000000, 0.518502890000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.226322530000000, 0.169047330000000, 0.851836220000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.830952670000000, 0.057275220000000, 0.851836220000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.390608550000000, 0.892989200000000, 0.814830450000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.502380660000000, 0.609391450000000, 0.814830450000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.107010800000000, 0.497619340000000, 0.814830450000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.942724780000000, 0.773677470000000, 0.851836220000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.892989200000000, 0.502380660000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.497619340000000, 0.390608550000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.057275220000000, 0.226322530000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.169047330000000, 0.942724780000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.773677470000000, 0.830952670000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.609391450000000, 0.107010800000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 6 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 19 - symbol: Bi # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 22 - symbol: Bi # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 22 - symbol: Bi # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 208.980400 reduced_to: 22supercell: lattice: - [ 16.033371039999999, 0.000000260000000, 0.000000000000000 ] # a - [ -8.016685760000000, 13.885306500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.174971890000000 ] # c points: - symbol: F # 1 coordinates: [ 0.279827935000000, 0.417856995000000, 0.518502890000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.779827935000000, 0.417856995000000, 0.518502890000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.279827935000000, 0.917856995000000, 0.518502890000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.779827935000000, 0.917856995000000, 0.518502890000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.082143005000000, 0.361970940000000, 0.518502890000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.582143005000000, 0.361970940000000, 0.518502890000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.082143005000000, 0.861970940000000, 0.518502890000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.582143005000000, 0.861970940000000, 0.518502890000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.361970940000000, 0.279827935000000, 0.481497110000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.861970940000000, 0.279827935000000, 0.481497110000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.361970940000000, 0.779827935000000, 0.481497110000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.861970940000000, 0.779827935000000, 0.481497110000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.417856995000000, 0.138029060000000, 0.481497110000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.917856995000000, 0.138029060000000, 0.481497110000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.417856995000000, 0.638029060000000, 0.481497110000000 ] mass: 18.998403 reduced_to: 13 - 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symbol: F # 43 coordinates: [ 0.053505400000000, 0.748809670000000, 0.814830450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 44 coordinates: [ 0.553505400000000, 0.748809670000000, 0.814830450000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 45 coordinates: [ 0.471362390000000, 0.386838735000000, 0.851836220000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 46 coordinates: [ 0.971362390000000, 0.386838735000000, 0.851836220000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 47 coordinates: [ 0.471362390000000, 0.886838735000000, 0.851836220000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 48 coordinates: [ 0.971362390000000, 0.886838735000000, 0.851836220000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 49 coordinates: [ 0.446494600000000, 0.251190330000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 50 coordinates: [ 0.946494600000000, 0.251190330000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 51 coordinates: [ 0.446494600000000, 0.751190330000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 52 coordinates: [ 0.946494600000000, 0.751190330000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 53 coordinates: [ 0.248809670000000, 0.195304275000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 54 coordinates: [ 0.748809670000000, 0.195304275000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 55 coordinates: [ 0.248809670000000, 0.695304275000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 56 coordinates: [ 0.748809670000000, 0.695304275000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 57 coordinates: [ 0.028637610000000, 0.113161265000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 58 coordinates: [ 0.528637610000000, 0.113161265000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 59 coordinates: [ 0.028637610000000, 0.613161265000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 60 coordinates: [ 0.528637610000000, 0.613161265000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 61 coordinates: [ 0.084523665000000, 0.471362390000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 62 coordinates: [ 0.584523665000000, 0.471362390000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 63 coordinates: [ 0.084523665000000, 0.971362390000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 64 coordinates: [ 0.584523665000000, 0.971362390000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 65 coordinates: [ 0.386838735000000, 0.415476335000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 66 coordinates: [ 0.886838735000000, 0.415476335000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 67 coordinates: [ 0.386838735000000, 0.915476335000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 68 coordinates: [ 0.886838735000000, 0.915476335000000, 0.148163780000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 69 coordinates: [ 0.304695725000000, 0.053505400000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 70 coordinates: [ 0.804695725000000, 0.053505400000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.304695725000000, 0.553505400000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.804695725000000, 0.553505400000000, 0.185169550000000 ] mass: 18.998403 reduced_to: 21 - symbol: Cs # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 73 - symbol: Bi # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 208.980400 reduced_to: 85born_effective_charge:- # 1 (F) - [ -0.873427120000000, -0.250591900000000, 0.192148330000000 ] - [ -0.226900490000000, -0.808049420000000, 0.199973300000000 ] - [ 0.191445770000000, 0.173030460000000, -0.883150540000000 ]- # 2 (F) - [ -1.031154114907110, 0.135836767228053, -0.269256122714038 ] - [ 0.159528176832155, -0.650322425092891, 0.066418684877066 ] - [ -0.245571659154203, 0.079281670439790, -0.883150539999999 ]- # 3 (F) - [ -0.617633575054927, 0.079218017719065, 0.077107792714038 ] - [ 0.102909428215310, -1.063842964945073, -0.266391984877066 ] - [ 0.054125889154203, -0.252312130439790, -0.883150540000000 ]- # 4 (F) - [ -1.031154114907110, 0.135836767228053, -0.269256122714038 ] - [ 0.159528176832155, -0.650322425092891, 0.066418684877066 ] - [ -0.245571659154203, 0.079281670439790, -0.883150539999999 ]- # 5 (F) - [ -0.873427120000000, -0.250591900000000, 0.192148330000000 ] - [ -0.226900490000000, -0.808049420000000, 0.199973300000000 ] - [ 0.191445770000000, 0.173030460000000, -0.883150540000000 ]- # 6 (F) - [ -0.617633575054927, 0.079218017719065, 0.077107792714038 ] - [ 0.102909428215310, -1.063842964945073, -0.266391984877066 ] - [ 0.054125889154203, -0.252312130439790, -0.883150540000000 ]- # 7 (Cs) - [ 1.392070180000000, -0.056375560000000, 0.000000000000000 ] - [ 0.056375560000000, 1.392070180000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.331378170000000 ]- # 8 (Bi) - [ 3.652359430000000, 0.127449790000000, -0.000000000000000 ] - [ -0.127449800000000, 3.652359430000001, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.967525070000000 ]dielectric_constant: - [ 2.322279730000000, 0.000000270000000, 0.000000000000000 ] - [ -0.000000270000000, 2.322279730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.353710020000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000001621618, 0.0000000000000000 ] forces: - [ -0.0724517500000000, -0.0542839900000000, 0.0533508800000000 ] - [ -0.0009510700000000, 0.0000982900000000, -0.0000404800000000 ] - [ -0.0014933500000000, -0.0001840400000000, 0.0001283600000000 ] - [ -0.0012512600000000, 0.0003230300000000, -0.0000345500000000 ] - [ 0.0077759100000000, 0.0024313100000000, -0.0014301400000000 ] - [ 0.0015004300000000, -0.0015049700000000, 0.0003194400000000 ] - [ 0.0007191700000000, -0.0012680700000000, 0.0000747500000000 ] - [ 0.0006605300000000, -0.0010172700000000, 0.0000435800000000 ] - [ 0.0006097100000000, -0.0038946100000000, -0.0011384700000000 ] - [ -0.0001783200000000, -0.0008404800000000, 0.0001124500000000 ] - [ -0.0009770900000000, -0.0013062600000000, -0.0000354300000000 ] - [ -0.0005804100000000, -0.0009871700000000, -0.0000059300000000 ] - [ -0.0002996300000000, 0.0007696800000000, 0.0000790600000000 ] - [ -0.0003683900000000, 0.0016585600000000, 0.0001241400000000 ] - [ -0.0020178300000000, 0.0023732200000000, -0.0006065500000000 ] - [ -0.0002887700000000, 0.0011606400000000, 0.0000531500000000 ] - [ 0.0008651600000000, -0.0005270600000000, 0.0001590000000000 ] - [ 0.0017389000000000, 0.0003156400000000, -0.0001621200000000 ] - 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