# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e1c1a9d9-c966-412c-9cfc-111b91094526/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 LiN3 / C2/m (12) / materials id 2659](https://mdr.nims.go.jp/datasets/cf7cac0a-23a4-49a6-b629-9318678a5013) ## 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: - [ 2.742041510000000, -1.640784450000000, 0.066352100000000 ] # a - [ 2.742041510000000, 1.640784450000000, 0.066352100000000 ] # b - [ -1.315630800000000, 0.000000000000000, 4.638148469999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: N # 2 coordinates: [ 0.382799840000000, 0.382799840000000, 0.258757510000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.617200160000000, 0.617200160000000, 0.741242490000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.181102821125023, -0.304732288266140, 0.051370595611609 ] # a* - [ 0.181102821125023, 0.304732288266140, 0.051370595611609 ] # b* - [ -0.005181616145017, 0.000000000000000, 0.214133487237384 ] # c*unit_cell: lattice: - [ 5.484083020000000, 0.000000000000000, 0.132704200000000 ] # a - [ 0.000000000000000, 3.281568900000000, 0.000000000000000 ] # b - [ -1.315630800000000, 0.000000000000000, 4.638148470000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.382799840000000, 0.000000000000000, 0.258757510000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.617200160000000, 0.000000000000000, 0.741242490000000 ] 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: [ 0.882799840000000, 0.500000000000000, 0.258757510000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 7 coordinates: [ 0.117200160000000, 0.500000000000000, 0.741242490000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 5supercell: lattice: - [ 10.968166040000000, 0.000000000000000, 0.265408400000000 ] # a - [ 0.000000000000000, 9.844706700000000, 0.000000000000000 ] # b - [ -3.946892400000000, 0.000000000000000, 13.914445409999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.333333333333333, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.666666666666667, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.333333333333333, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.666666666666667, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.166666666666667, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.166666666666667, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.833333333333333, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.833333333333333, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.166666666666667, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.166666666666667, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 33 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - 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symbol: N # 116 coordinates: [ 0.558600080000000, 0.166666666666667, 0.580414163333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 117 coordinates: [ 0.058600080000000, 0.500000000000000, 0.580414163333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 118 coordinates: [ 0.558600080000000, 0.500000000000000, 0.580414163333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 119 coordinates: [ 0.058600080000000, 0.833333333333333, 0.580414163333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 120 coordinates: [ 0.558600080000000, 0.833333333333333, 0.580414163333333 ] mass: 14.006700 reduced_to: 55 - symbol: N # 121 coordinates: [ 0.058600080000000, 0.166666666666667, 0.913747496666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 122 coordinates: [ 0.558600080000000, 0.166666666666667, 0.913747496666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 123 coordinates: [ 0.058600080000000, 0.500000000000000, 0.913747496666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 124 coordinates: [ 0.558600080000000, 0.500000000000000, 0.913747496666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 125 coordinates: [ 0.058600080000000, 0.833333333333333, 0.913747496666667 ] mass: 14.006700 reduced_to: 55 - symbol: N # 126 coordinates: [ 0.558600080000000, 0.833333333333333, 0.913747496666667 ] 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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