# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/979b61e4-d288-4af8-a967-3b2d8cbe12ab/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 CsN3 / I4/mcm (140) / materials id 510557](https://mdr.nims.go.jp/datasets/5ef29483-6055-4b1d-ae2f-f5e7a632d976) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.256901055000000, 3.256901055000000, 3.977697795000000 ] # a - [ 3.256901055000000, -3.256901055000000, 3.977697795000000 ] # b - [ 3.256901055000000, 3.256901055000000, -3.977697795000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: N # 3 coordinates: [ 0.371166900000000, 0.128833100000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.871166900000000, 0.371166900000000, 0.242333800000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.128833100000000, 0.628833100000000, 0.757666200000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.628833100000000, 0.871166900000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.153520168883362, 0.125700851539930 ] # a* - [ 0.153520168883362, 0.000000000000000, 0.125700851539930 ] # b* - [ 0.153520168883362, 0.153520168883362, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.513802110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.513802110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.955395590000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: N # 5 coordinates: [ 0.628833100000000, 0.871166900000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.871166900000000, 0.371166900000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.628833100000000, 0.128833100000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.871166900000000, 0.628833100000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.128833100000000, 0.371166900000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 12 coordinates: [ 0.371166900000000, 0.871166900000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 13 coordinates: [ 0.128833100000000, 0.628833100000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 14 coordinates: [ 0.371166900000000, 0.128833100000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 10supercell: lattice: - [ 13.027604220000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.027604220000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.910791180000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: N # 33 coordinates: [ 0.314416550000000, 0.435583450000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.814416550000000, 0.435583450000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.314416550000000, 0.935583450000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.814416550000000, 0.935583450000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.314416550000000, 0.435583450000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 38 coordinates: [ 0.814416550000000, 0.435583450000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 39 coordinates: [ 0.314416550000000, 0.935583450000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 40 coordinates: [ 0.814416550000000, 0.935583450000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 41 coordinates: [ 0.435583450000000, 0.185583450000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.935583450000000, 0.185583450000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.435583450000000, 0.685583450000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.935583450000000, 0.685583450000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.435583450000000, 0.185583450000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 46 coordinates: [ 0.935583450000000, 0.185583450000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 47 coordinates: [ 0.435583450000000, 0.685583450000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 48 coordinates: [ 0.935583450000000, 0.685583450000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 49 coordinates: [ 0.314416550000000, 0.064416550000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.814416550000000, 0.064416550000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 49 - 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symbol: N # 96 coordinates: [ 0.685583450000000, 0.935583450000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 97 coordinates: [ 0.064416550000000, 0.314416550000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 98 coordinates: [ 0.564416550000000, 0.314416550000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 99 coordinates: [ 0.064416550000000, 0.814416550000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 100 coordinates: [ 0.564416550000000, 0.814416550000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 101 coordinates: [ 0.064416550000000, 0.314416550000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 102 coordinates: [ 0.564416550000000, 0.314416550000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 103 coordinates: [ 0.064416550000000, 0.814416550000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 104 coordinates: [ 0.564416550000000, 0.814416550000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 105 coordinates: [ 0.185583450000000, 0.064416550000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 106 coordinates: [ 0.685583450000000, 0.064416550000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 107 coordinates: [ 0.185583450000000, 0.564416550000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 108 coordinates: [ 0.685583450000000, 0.564416550000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 109 coordinates: [ 0.185583450000000, 0.064416550000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 110 coordinates: [ 0.685583450000000, 0.064416550000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 111 coordinates: [ 0.185583450000000, 0.564416550000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 112 coordinates: [ 0.685583450000000, 0.564416550000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 65 - symbol: N # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 73born_effective_charge:- # 1 (Cs) - [ 1.332070500000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.332070500000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.375946380000000 ]- # 2 (Cs) - [ 1.332070500000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.332070500000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.375946380000000 ]- # 3 (N) - [ -1.614221070000000, 0.943152470000000, -0.000000000000000 ] - [ 0.943152470000000, -1.614221070000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.576781460000000 ]- # 4 (N) - [ -1.614221070000000, -0.943152470000000, -0.000000000000000 ] - [ -0.943152470000000, -1.614221070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.576781460000000 ]- # 5 (N) - [ -1.614221070000000, -0.943152470000000, -0.000000000000000 ] - [ -0.943152470000000, -1.614221070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.576781460000000 ]- # 6 (N) - [ -1.614221070000000, 0.943152470000000, -0.000000000000000 ] - [ 0.943152470000000, -1.614221070000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.576781460000000 ]- # 7 (N) - [ 1.896371650000000, -2.098456280000000, 0.000000000000000 ] - 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