# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bd5b792b-1484-4ed9-9c3c-1976239d510c/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 Ca2BrN / R-3m (166) / materials id 23009](https://mdr.nims.go.jp/datasets/8208411c-138e-44bc-a23a-4e0f92a1988e) ## 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-3m" number: 166 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.831299263333335, 1.057301123333332, 6.811632603333326 ] # a - [ -1.831299266666665, 1.057301123333332, 6.811632603333326 ] # b - [ 0.000000003333335, -2.114602246666668, 6.811632603333326 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 14.006700 - symbol: Ca # 2 coordinates: [ 0.774080160000000, 0.774080150000000, 0.774080160000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.225919840000000, 0.225919840000001, 0.225919840000000 ] mass: 40.078000 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.273030197497513, 0.157634058494396, 0.048935894336141 ] # a* - [ -0.273030197497513, 0.157634057633619, 0.048935894336141 ] # b* - [ 0.000000000000000, -0.315268116128014, 0.048935894336141 ] # c*unit_cell: lattice: - [ 3.662598530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.831299270000000, 3.171903370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.434897809999999 ] # c points: - symbol: N # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.107413490000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225919840000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.440746830000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.559253170000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.774080160000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.892586510000000 ] mass: 40.078000 reduced_to: 5 - symbol: Br # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 79.904000 reduced_to: 10supercell: lattice: - [ 10.987795589999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.493897810000000, 9.515710110000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.434897809999999 ] # c points: - symbol: N # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 14.006700 reduced_to: 1 - symbol: Ca # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.107413490000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.107413490000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.107413490000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.107413490000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.107413490000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.107413490000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.107413490000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.107413490000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.107413490000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225919840000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.225919840000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.225919840000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.225919840000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.225919840000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.225919840000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.225919840000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.225919840000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.225919840000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.440746830000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.440746830000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.440746830000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.440746830000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.440746830000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.440746830000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.440746830000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.440746830000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.440746830000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.559253170000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.559253170000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.559253170000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.559253170000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.559253170000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.559253170000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.559253170000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.559253170000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.559253170000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.774080160000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.774080160000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.774080160000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.774080160000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.774080160000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.774080160000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.774080160000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.774080160000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.774080160000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.892586510000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.892586510000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.892586510000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.892586510000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.892586510000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.892586510000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.892586510000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.892586510000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.892586510000000 ] mass: 40.078000 reduced_to: 37 - symbol: Br # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 79.904000 reduced_to: 82born_effective_charge:- # 1 (N) - [ -3.431152370000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.431152370000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.397589560000000 ]- # 2 (Ca) - [ 2.309512230000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.309512230000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.069721800000000 ]- # 3 (Ca) - [ 2.309512230000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.309512230000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.069721800000000 ]- # 4 (Br) - [ -1.187872090000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.187872090000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.741854040000000 ]dielectric_constant: - [ 5.202998440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.202998440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.017916500000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0699024400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0137410800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0136895100000000, 0.0000000000000000, 0.0000000000000000 ] - 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