# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b089def9-c5c2-4439-9f19-df217ec8f860/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 Pb4SeBr6 / Cm (8) / materials id 630927](https://mdr.nims.go.jp/datasets/4ee14f8f-dd76-4931-85ae-a437deaf6bb3) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.965720440000000, -2.155480040000000, 0.126472980000000 ] # a - [ 8.965720440000000, 2.155480040000000, 0.126472980000000 ] # b - [ -4.969549350000000, 0.000000000000000, 8.430063199999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.009990800000000, 0.009990800000000, 0.008876290000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.261190220000000, 0.261190220000000, 0.019012420000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.501972460000000, 0.501972460000000, 0.527658000000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.772743160000000, 0.772743160000000, 0.548731040000000 ] mass: 207.200000 - symbol: Se # 5 coordinates: [ 0.974838130000000, 0.974838130000000, 0.689384360000000 ] mass: 78.960000 - symbol: Br # 6 coordinates: [ 0.366083340000000, 0.366083340000000, 0.844104290000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.639559360000000, 0.639559360000000, 0.089944150000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.126137980000000, 0.126137980000000, 0.423315780000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.893498920000000, 0.893498920000000, 0.182930020000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.307784670000000, 0.307784670000000, 0.371374750000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.688636930000000, 0.688636930000000, 0.769309870000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.055308041816866, -0.231966889380242, 0.032604268407000 ] # a* - [ 0.055308041816866, 0.231966889380242, 0.032604268407000 ] # b* - [ -0.001659530350032, 0.000000000000000, 0.117644774244124 ] # c*unit_cell: lattice: - [ 17.931440880000000, 0.000000000000000, 0.252945960000000 ] # a - [ 0.000000000000000, 4.310960080000000, 0.000000000000000 ] # b - [ -4.969549350000000, 0.000000000000000, 8.430063199999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.009990800000000, 0.000000000000000, 0.008876290000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.761190220000000, 0.500000000000000, 0.019012420000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.001972460000000, 0.500000000000000, 0.527658000000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.272743160000000, 0.500000000000000, 0.548731040000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.509990800000000, 0.500000000000000, 0.008876290000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 6 coordinates: [ 0.261190220000000, 0.000000000000000, 0.019012420000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 7 coordinates: [ 0.501972460000000, 0.000000000000000, 0.527658000000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 8 coordinates: [ 0.772743160000000, 0.000000000000000, 0.548731040000000 ] mass: 207.200000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.974838130000000, 0.000000000000000, 0.689384360000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.474838130000000, 0.500000000000000, 0.689384360000000 ] mass: 78.960000 reduced_to: 9 - symbol: Br # 11 coordinates: [ 0.366083340000000, 0.000000000000000, 0.844104290000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.639559360000000, 0.000000000000000, 0.089944150000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.126137980000000, 0.000000000000000, 0.423315780000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.893498920000000, 0.000000000000000, 0.182930020000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.807784670000000, 0.500000000000000, 0.371374750000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.188636930000000, 0.500000000000000, 0.769309870000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.866083340000000, 0.500000000000000, 0.844104290000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 18 coordinates: [ 0.139559360000000, 0.500000000000000, 0.089944150000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 19 coordinates: [ 0.626137980000000, 0.500000000000000, 0.423315780000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 20 coordinates: [ 0.393498920000000, 0.500000000000000, 0.182930020000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 21 coordinates: [ 0.307784670000000, 0.000000000000000, 0.371374750000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 22 coordinates: [ 0.688636930000000, 0.000000000000000, 0.769309870000000 ] mass: 79.904000 reduced_to: 16supercell: lattice: - [ 17.931440880000000, 0.000000000000000, 0.252945960000000 ] # a - [ 0.000000000000000, 12.932880239999999, 0.000000000000000 ] # b - [ -9.939098700000001, 0.000000000000000, 16.860126399999999 ] # c points: - symbol: Pb # 1 coordinates: [ 0.009990800000000, 0.000000000000000, 0.004438145000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.009990800000000, 0.333333333333333, 0.004438145000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.009990800000000, 0.666666666666667, 0.004438145000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.009990800000000, 0.000000000000000, 0.504438145000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.009990800000000, 0.333333333333333, 0.504438145000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 6 coordinates: [ 0.009990800000000, 0.666666666666667, 0.504438145000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 7 coordinates: [ 0.761190220000000, 0.166666666666667, 0.009506210000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.761190220000000, 0.500000000000000, 0.009506210000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 9 coordinates: [ 0.761190220000000, 0.833333333333333, 0.009506210000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 10 coordinates: [ 0.761190220000000, 0.166666666666667, 0.509506210000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 11 coordinates: [ 0.761190220000000, 0.500000000000000, 0.509506210000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 12 coordinates: [ 0.761190220000000, 0.833333333333333, 0.509506210000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 13 coordinates: [ 0.001972460000000, 0.166666666666667, 0.263829000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.001972460000000, 0.500000000000000, 0.263829000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.001972460000000, 0.833333333333333, 0.263829000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.001972460000000, 0.166666666666667, 0.763829000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.001972460000000, 0.500000000000000, 0.763829000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 18 coordinates: [ 0.001972460000000, 0.833333333333333, 0.763829000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 19 coordinates: [ 0.272743160000000, 0.166666666666667, 0.274365520000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.272743160000000, 0.500000000000000, 0.274365520000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.272743160000000, 0.833333333333333, 0.274365520000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 22 coordinates: [ 0.272743160000000, 0.166666666666667, 0.774365520000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 23 coordinates: [ 0.272743160000000, 0.500000000000000, 0.774365520000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 24 coordinates: [ 0.272743160000000, 0.833333333333333, 0.774365520000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 25 coordinates: [ 0.509990800000000, 0.166666666666667, 0.004438145000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 26 coordinates: [ 0.509990800000000, 0.500000000000000, 0.004438145000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 27 coordinates: [ 0.509990800000000, 0.833333333333333, 0.004438145000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 28 coordinates: [ 0.509990800000000, 0.166666666666667, 0.504438145000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 29 coordinates: [ 0.509990800000000, 0.500000000000000, 0.504438145000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 30 coordinates: [ 0.509990800000000, 0.833333333333333, 0.504438145000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 31 coordinates: [ 0.261190220000000, 0.000000000000000, 0.009506210000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 32 coordinates: [ 0.261190220000000, 0.333333333333333, 0.009506210000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 33 coordinates: [ 0.261190220000000, 0.666666666666667, 0.009506210000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 34 coordinates: [ 0.261190220000000, 0.000000000000000, 0.509506210000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 35 coordinates: [ 0.261190220000000, 0.333333333333333, 0.509506210000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 36 coordinates: [ 0.261190220000000, 0.666666666666667, 0.509506210000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 37 coordinates: [ 0.501972460000000, 0.000000000000000, 0.263829000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 38 coordinates: [ 0.501972460000000, 0.333333333333333, 0.263829000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 39 coordinates: [ 0.501972460000000, 0.666666666666667, 0.263829000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 40 coordinates: [ 0.501972460000000, 0.000000000000000, 0.763829000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 41 coordinates: [ 0.501972460000000, 0.333333333333333, 0.763829000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 42 coordinates: [ 0.501972460000000, 0.666666666666667, 0.763829000000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 43 coordinates: [ 0.772743160000000, 0.000000000000000, 0.274365520000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 44 coordinates: [ 0.772743160000000, 0.333333333333333, 0.274365520000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 45 coordinates: [ 0.772743160000000, 0.666666666666667, 0.274365520000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 46 coordinates: [ 0.772743160000000, 0.000000000000000, 0.774365520000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 47 coordinates: [ 0.772743160000000, 0.333333333333333, 0.774365520000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 48 coordinates: [ 0.772743160000000, 0.666666666666667, 0.774365520000000 ] mass: 207.200000 reduced_to: 19 - symbol: Se # 49 coordinates: [ 0.974838130000000, 0.000000000000000, 0.344692180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.974838130000000, 0.333333333333333, 0.344692180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.974838130000000, 0.666666666666667, 0.344692180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.974838130000000, 0.000000000000000, 0.844692180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.974838130000000, 0.333333333333333, 0.844692180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.974838130000000, 0.666666666666667, 0.844692180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.474838130000000, 0.166666666666667, 0.344692180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.474838130000000, 0.500000000000000, 0.344692180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.474838130000000, 0.833333333333333, 0.344692180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 58 coordinates: [ 0.474838130000000, 0.166666666666667, 0.844692180000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 59 coordinates: [ 0.474838130000000, 0.500000000000000, 0.844692180000000 ] mass: 78.960000 reduced_to: 49 - 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