# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d75e1cc-e025-47d2-b1fa-b2ef9f2012fd/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 LaZnPO / P4/nmm (129) / materials id 7060](https://mdr.nims.go.jp/datasets/5d7b7154-c9a2-466e-984c-ae3a78be59f8) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.990873160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.990873160000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.250571732026683, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.114100100284974 ] # c*unit_cell: lattice: - [ 3.990873160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.990873160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.764234190000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.665680640000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.334319360000000 ] mass: 30.973762 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.858754420000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.141245580000000 ] mass: 138.905470 reduced_to: 8supercell: lattice: - [ 11.972619480000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.972619480000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.528468380000000 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: P # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.667159680000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.667159680000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.667159680000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.667159680000000 ] mass: 30.973762 reduced_to: 55 - symbol: Zn # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: Zn # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 91 - symbol: La # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.429377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.429377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.429377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.429377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.429377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.429377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.429377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.429377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.429377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.929377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.929377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.929377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.929377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.929377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.929377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.929377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.929377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.929377210000000 ] mass: 138.905470 reduced_to: 109 - symbol: La # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.070622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.070622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.070622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.070622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.070622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.070622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.070622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.070622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.070622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.570622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 137 coordinates: [ 0.500000000000000, 0.000000000000000, 0.570622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 138 coordinates: [ 0.833333333333333, 0.000000000000000, 0.570622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 139 coordinates: [ 0.166666666666667, 0.333333333333333, 0.570622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 140 coordinates: [ 0.500000000000000, 0.333333333333333, 0.570622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 141 coordinates: [ 0.833333333333333, 0.333333333333333, 0.570622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 142 coordinates: [ 0.166666666666667, 0.666666666666667, 0.570622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 143 coordinates: [ 0.500000000000000, 0.666666666666667, 0.570622790000000 ] mass: 138.905470 reduced_to: 127 - symbol: La # 144 coordinates: [ 0.833333333333333, 0.666666666666667, 0.570622790000000 ] mass: 138.905470 reduced_to: 127born_effective_charge:- # 1 (O) - [ -3.106876150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.106876150000000, 0.000000000000000 ] - 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