# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/163dd892-9b2e-4524-9a4f-c9a7f61f6a1b/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 WBr6 / R-3 (148) / materials id 28483](https://mdr.nims.go.jp/datasets/4c2c1377-fb7a-486a-8bc3-e088e0c5dd90) ## 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: - [ 3.200203160000003, 1.847638156666665, 5.753524266666660 ] # a - [ -3.200203159999997, 1.847638156666665, 5.753524266666660 ] # b - [ 0.000000000000003, -3.695276313333335, 5.753524266666660 ] # c points: - symbol: W # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 - symbol: Br # 2 coordinates: [ 0.086594240000000, 0.392741540000000, 0.766353210000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.392741530000000, 0.766353220000001, 0.086594240000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.766353210000000, 0.086594250000000, 0.392741530000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.913405750000000, 0.607258470000001, 0.233646780000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.607258470000000, 0.233646780000001, 0.913405750000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.233646780000000, 0.913405750000001, 0.607258470000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.156240080707876, 0.090205252616860, 0.057935504898192 ] # a* - [ -0.156240080707876, 0.090205252616860, 0.057935504898192 ] # b* - [ 0.000000000000000, -0.180410505233720, 0.057935504898192 ] # c*unit_cell: lattice: - [ 6.400406320000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.200203160000000, 5.542914470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.260572799999998 ] # c points: - symbol: W # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 183.840000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.004697910000000, 0.315543120000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.310845200000000, 0.995302090000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.684456880000000, 0.689154800000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.661968750000000, 0.017790220000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.355821470000000, 0.338031250000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.982209780000000, 0.644178530000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.671364580000000, 0.648876450000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 11 coordinates: [ 0.977511870000000, 0.328635420000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 12 coordinates: [ 0.351123550000000, 0.022488130000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 13 coordinates: [ 0.328635420000000, 0.351123550000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 14 coordinates: [ 0.022488130000000, 0.671364580000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 15 coordinates: [ 0.648876450000000, 0.977511870000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 16 coordinates: [ 0.338031250000000, 0.982209780000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 17 coordinates: [ 0.644178530000000, 0.661968750000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 18 coordinates: [ 0.017790220000000, 0.355821470000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 19 coordinates: [ 0.995302090000000, 0.684456880000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 20 coordinates: [ 0.689154800000000, 0.004697910000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 21 coordinates: [ 0.315543120000000, 0.310845200000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 9supercell: lattice: - [ 12.800812640000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.400406320000000, 11.085828940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.260572799999998 ] # c points: - symbol: W # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 183.840000 reduced_to: 1 - symbol: W # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 183.840000 reduced_to: 1 - symbol: Br # 13 coordinates: [ 0.002348955000000, 0.157771560000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.502348955000000, 0.157771560000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 15 coordinates: [ 0.002348955000000, 0.657771560000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 16 coordinates: [ 0.502348955000000, 0.657771560000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 17 coordinates: [ 0.155422600000000, 0.497651045000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.655422600000000, 0.497651045000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.155422600000000, 0.997651045000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.655422600000000, 0.997651045000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.342228440000000, 0.344577400000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.842228440000000, 0.344577400000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 23 coordinates: [ 0.342228440000000, 0.844577400000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 24 coordinates: [ 0.842228440000000, 0.844577400000000, 0.081896330000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 25 coordinates: [ 0.330984375000000, 0.008895110000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.830984375000000, 0.008895110000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.330984375000000, 0.508895110000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.830984375000000, 0.508895110000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.177910735000000, 0.169015625000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.677910735000000, 0.169015625000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.177910735000000, 0.669015625000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 32 coordinates: [ 0.677910735000000, 0.669015625000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.491104890000000, 0.322089265000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.991104890000000, 0.322089265000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.491104890000000, 0.822089265000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.991104890000000, 0.822089265000000, 0.251437000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.335682290000000, 0.324438225000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 38 coordinates: [ 0.835682290000000, 0.324438225000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 39 coordinates: [ 0.335682290000000, 0.824438225000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 40 coordinates: [ 0.835682290000000, 0.824438225000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 41 coordinates: [ 0.488755935000000, 0.164317710000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 42 coordinates: [ 0.988755935000000, 0.164317710000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 43 coordinates: [ 0.488755935000000, 0.664317710000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 44 coordinates: [ 0.988755935000000, 0.664317710000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 45 coordinates: [ 0.175561775000000, 0.011244065000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 46 coordinates: [ 0.675561775000000, 0.011244065000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 47 coordinates: [ 0.175561775000000, 0.511244065000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 48 coordinates: [ 0.675561775000000, 0.511244065000000, 0.415229660000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 49 coordinates: [ 0.164317710000000, 0.175561775000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 50 coordinates: [ 0.664317710000000, 0.175561775000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 51 coordinates: [ 0.164317710000000, 0.675561775000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 52 coordinates: [ 0.664317710000000, 0.675561775000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 53 coordinates: [ 0.011244065000000, 0.335682290000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 54 coordinates: [ 0.511244065000000, 0.335682290000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 55 coordinates: [ 0.011244065000000, 0.835682290000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 56 coordinates: [ 0.511244065000000, 0.835682290000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 57 coordinates: [ 0.324438225000000, 0.488755935000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 58 coordinates: [ 0.824438225000000, 0.488755935000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 59 coordinates: [ 0.324438225000000, 0.988755935000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 60 coordinates: [ 0.824438225000000, 0.988755935000000, 0.584770340000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 61 coordinates: [ 0.169015625000000, 0.491104890000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 62 coordinates: [ 0.669015625000000, 0.491104890000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 63 coordinates: [ 0.169015625000000, 0.991104890000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 64 coordinates: [ 0.669015625000000, 0.991104890000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 65 coordinates: [ 0.322089265000000, 0.330984375000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 66 coordinates: [ 0.822089265000000, 0.330984375000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 67 coordinates: [ 0.322089265000000, 0.830984375000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 68 coordinates: [ 0.822089265000000, 0.830984375000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 69 coordinates: [ 0.008895110000000, 0.177910735000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 70 coordinates: [ 0.508895110000000, 0.177910735000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 71 coordinates: [ 0.008895110000000, 0.677910735000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 72 coordinates: [ 0.508895110000000, 0.677910735000000, 0.748563000000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 73 coordinates: [ 0.497651045000000, 0.342228440000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 74 coordinates: [ 0.997651045000000, 0.342228440000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 75 coordinates: [ 0.497651045000000, 0.842228440000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 76 coordinates: [ 0.997651045000000, 0.842228440000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 77 coordinates: [ 0.344577400000000, 0.002348955000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 78 coordinates: [ 0.844577400000000, 0.002348955000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 79 coordinates: [ 0.344577400000000, 0.502348955000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 80 coordinates: [ 0.844577400000000, 0.502348955000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 81 coordinates: [ 0.157771560000000, 0.155422600000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 82 coordinates: [ 0.657771560000000, 0.155422600000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 83 coordinates: [ 0.157771560000000, 0.655422600000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 84 coordinates: [ 0.657771560000000, 0.655422600000000, 0.918103670000000 ] mass: 79.904000 reduced_to: 33born_effective_charge:- # 1 (W) - [ 8.805193360000001, -0.345732360000000, 0.000000000000000 ] - [ 0.345732360000000, 8.805193360000001, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.324674140000001 ]- # 2 (Br) - [ -1.017005800000000, 0.878157840000000, 0.649488160000000 ] - [ 0.762913710000000, -1.918058660000000, -1.186133840000000 ] - [ 0.682037440000000, -1.374726130000000, -1.554112360000000 ]- # 3 (Br) - [ -2.403400270842909, 0.037521510638253, -1.351966118161581 ] - [ -0.077722618652730, -0.531664189157092, 0.030593674219991 ] - [ -1.531566471324197, 0.096701315378805, -1.554112359999998 ]- # 4 (Br) - [ -0.982190619157092, -0.742813156603449, 0.702477958161581 ] - [ -0.858057285236274, -1.952873840842909, 1.155540165780009 ] - [ 0.849529031324196, 1.278024814621196, -1.554112360000000 ]- # 5 (Br) - [ -1.017005800000000, 0.878157840000000, 0.649488160000000 ] - [ 0.762913710000000, -1.918058660000000, -1.186133840000000 ] - [ 0.682037440000000, -1.374726130000000, -1.554112360000000 ]- # 6 (Br) - [ -2.403400270842909, 0.037521510638253, -1.351966118161581 ] - [ -0.077722618652730, -0.531664189157092, 0.030593674219991 ] - [ -1.531566471324197, 0.096701315378805, -1.554112359999998 ]- # 7 (Br) - [ -0.982190619157092, -0.742813156603449, 0.702477958161581 ] - [ -0.858057285236274, -1.952873840842909, 1.155540165780009 ] - [ 0.849529031324196, 1.278024814621196, -1.554112360000000 ]dielectric_constant: - [ 9.077264380000001, 0.000005780000000, 0.000000000000000 ] - [ -0.000005780000000, 9.077264390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.374087290000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1488918600000000, 0.0000005900000000, -0.0000267600000000 ] - 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