# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5e3b045-8749-4e9e-9dc1-6c6589d325d1/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 NaN3 / C2/m (12) / materials id 570538](https://mdr.nims.go.jp/datasets/aa627620-524a-42f2-961a-25ee14ab126c) ## 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: "C2/m" number: 12 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:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.107548550000000, -1.830230135000000, 0.027033815000000 ] # a - [ 3.107548550000000, 1.830230135000000, 0.027033815000000 ] # b - [ -1.703206830000000, 0.000000000000000, 5.042120819999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: N # 2 coordinates: [ 0.596674340000000, 0.596674340000000, 0.729722400000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.403325660000000, 0.403325660000000, 0.270277600000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.160427097644542, -0.273189688246500, 0.054191586869840 ] # a* - [ 0.160427097644542, 0.273189688246500, 0.054191586869840 ] # b* - [ -0.001720290581498, 0.000000000000000, 0.197748135145244 ] # c*unit_cell: lattice: - [ 6.215097100000000, 0.000000000000000, 0.054067630000000 ] # a - [ 0.000000000000000, 3.660460270000000, 0.000000000000000 ] # b - [ -1.703206830000000, 0.000000000000000, 5.042120820000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.596674340000000, 0.000000000000000, 0.729722400000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.403325660000000, 0.000000000000000, 0.270277600000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.096674340000000, 0.500000000000000, 0.729722400000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 7 coordinates: [ 0.903325660000000, 0.500000000000000, 0.270277600000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 5supercell: lattice: - [ 12.430194200000001, 0.000000000000000, 0.108135260000000 ] # a - [ 0.000000000000000, 10.981380810000001, 0.000000000000000 ] # b - [ -5.109620490000000, 0.000000000000000, 15.126362459999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.333333333333333, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.666666666666667, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.333333333333333, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.666666666666667, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.166666666666667, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.166666666666667, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.833333333333333, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.833333333333333, 0.333333333333333 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.166666666666667, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.166666666666667, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 33 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 1 - 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symbol: N # 107 coordinates: [ 0.048337170000000, 0.833333333333333, 0.909907466666667 ] mass: 14.006700 reduced_to: 37 - symbol: N # 108 coordinates: [ 0.548337170000000, 0.833333333333333, 0.909907466666667 ] mass: 14.006700 reduced_to: 37 - symbol: N # 109 coordinates: [ 0.451662830000000, 0.166666666666667, 0.090092533333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 110 coordinates: [ 0.951662830000000, 0.166666666666667, 0.090092533333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 111 coordinates: [ 0.451662830000000, 0.500000000000000, 0.090092533333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 112 coordinates: [ 0.951662830000000, 0.500000000000000, 0.090092533333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 113 coordinates: [ 0.451662830000000, 0.833333333333333, 0.090092533333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 114 coordinates: [ 0.951662830000000, 0.833333333333333, 0.090092533333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 115 coordinates: [ 0.451662830000000, 0.166666666666667, 0.423425866666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 116 coordinates: [ 0.951662830000000, 0.166666666666667, 0.423425866666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 117 coordinates: [ 0.451662830000000, 0.500000000000000, 0.423425866666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 118 coordinates: [ 0.951662830000000, 0.500000000000000, 0.423425866666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 119 coordinates: [ 0.451662830000000, 0.833333333333333, 0.423425866666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 120 coordinates: [ 0.951662830000000, 0.833333333333333, 0.423425866666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 121 coordinates: [ 0.451662830000000, 0.166666666666667, 0.756759200000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 122 coordinates: [ 0.951662830000000, 0.166666666666667, 0.756759200000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 123 coordinates: [ 0.451662830000000, 0.500000000000000, 0.756759200000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 124 coordinates: [ 0.951662830000000, 0.500000000000000, 0.756759200000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 125 coordinates: [ 0.451662830000000, 0.833333333333333, 0.756759200000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 126 coordinates: [ 0.951662830000000, 0.833333333333333, 0.756759200000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 127 coordinates: [ 0.000000000000000, 0.166666666666667, 0.166666666666667 ] mass: 14.006700 reduced_to: 73 - symbol: N # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 14.006700 reduced_to: 73 - symbol: N # 129 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 14.006700 reduced_to: 73 - symbol: N # 130 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 14.006700 reduced_to: 73 - symbol: N # 131 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 14.006700 reduced_to: 73 - symbol: N # 132 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 14.006700 reduced_to: 73 - symbol: N # 133 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 134 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 137 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 138 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 139 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 14.006700 reduced_to: 73 - symbol: N # 140 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 14.006700 reduced_to: 73 - symbol: N # 141 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 14.006700 reduced_to: 73 - symbol: N # 142 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 14.006700 reduced_to: 73 - 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