# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd80184c-7ec8-47e6-8ef1-73cd854b225d/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 NaCrSe2 / R-3m (166) / materials id 3332](https://mdr.nims.go.jp/datasets/b62f1c0a-df6b-4865-aabf-81b92c511b06) ## 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: - [ 1.755266826666668, 1.013403779999999, 7.013209459999993 ] # a - [ -1.755266833333331, 1.013403779999999, 7.013209459999993 ] # b - [ 0.000000006666668, -2.026807560000001, 7.013209459999993 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 22.989769 - symbol: Cr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 51.996100 - symbol: Se # 3 coordinates: [ 0.267043330000000, 0.267043330000001, 0.267043330000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.732956670000000, 0.732956660000000, 0.732956670000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.284856975278226, 0.164462251775092, 0.047529356599786 ] # a* - [ -0.284856975278226, 0.164462249901163, 0.047529356599786 ] # b* - [ -0.000000000000000, -0.328924501676255, 0.047529356599786 ] # c*unit_cell: lattice: - [ 3.510533660000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.755266840000000, 3.040211340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.039628380000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Cr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 4 - symbol: Cr # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 51.996100 reduced_to: 4 - symbol: Cr # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 51.996100 reduced_to: 4 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267043330000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.066290000000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600376670000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.399623330000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.933710000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732956670000000 ] mass: 78.960000 reduced_to: 8supercell: lattice: - [ 10.531600980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.265800520000000, 9.120634020000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.039628380000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Cr # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 51.996100 reduced_to: 28 - symbol: Se # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267043330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.267043330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.267043330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.267043330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.267043330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.267043330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.267043330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.267043330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.267043330000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.066290000000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.066290000000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.066290000000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.066290000000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.066290000000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.066290000000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.066290000000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.066290000000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.066290000000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 73 coordinates: [ 0.222222223333333, 0.111111110000000, 0.600376670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 74 coordinates: [ 0.555555556666667, 0.111111110000000, 0.600376670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 75 coordinates: [ 0.888888890000000, 0.111111110000000, 0.600376670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.600376670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.600376670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.600376670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.600376670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.600376670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.600376670000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.399623330000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.399623330000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.399623330000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.399623330000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.399623330000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.399623330000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.399623330000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.399623330000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.399623330000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 91 coordinates: [ 0.111111110000000, 0.222222223333333, 0.933710000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 92 coordinates: [ 0.444444443333333, 0.222222223333333, 0.933710000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 93 coordinates: [ 0.777777776666667, 0.222222223333333, 0.933710000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 94 coordinates: [ 0.111111110000000, 0.555555556666667, 0.933710000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 95 coordinates: [ 0.444444443333333, 0.555555556666667, 0.933710000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 96 coordinates: [ 0.777777776666667, 0.555555556666667, 0.933710000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 97 coordinates: [ 0.111111110000000, 0.888888890000000, 0.933710000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 98 coordinates: [ 0.444444443333333, 0.888888890000000, 0.933710000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 99 coordinates: [ 0.777777776666667, 0.888888890000000, 0.933710000000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732956670000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.732956670000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.732956670000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.732956670000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.732956670000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.732956670000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.732956670000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.732956670000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.732956670000000 ] mass: 78.960000 reduced_to: 64born_effective_charge:- # 1 (Na) - [ 0.991183180000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.991183180000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.843715500000000 ]- # 2 (Cr) - [ -6.645897280000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -6.645897280000000, -0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, -3.227804920000000 ]- # 3 (Se) - [ 2.827357050000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.827357050000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.692044710000000 ]- # 4 (Se) - [ 2.827357050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.827357050000000, 0.000000000000001 ] - [ -0.000000000000000, -0.000000000000000, 0.692044710000000 ]dielectric_constant: - [ 87.954414999999997, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 87.954414999999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 18.680177380000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0205912300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0033327900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0033441400000000, 0.0000000000000000, 0.0000000000000000 ] - 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