# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5fec1f4c-36af-484d-b5e9-21d1bd91a098/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 NaSe / P6_3/mmc (194) / materials id 15668](https://mdr.nims.go.jp/datasets/0fe96454-ea19-4111-99c5-39172e089107) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.659709140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.329854580000000, 4.035426490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.534777350000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 22.989769 - symbol: Se # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.633480860000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.133480860000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.366519140000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.866519140000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.214605669571899, 0.123902641612995, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.247805282162382, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.094923695753285 ] # c*unit_cell: lattice: - [ 4.659709140000000, -0.000000000000000, -0.000000000000000 ] # a - [ -2.329854580000000, 4.035426490000000, 0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 10.534777350000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.633480860000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.133480860000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.366519140000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.866519140000000 ] mass: 78.960000 reduced_to: 8supercell: lattice: - [ 13.979127420000001, 0.000000000000000, 0.000000000000000 ] # a - [ -6.989563740000000, 12.106279470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.069554700000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] 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: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.125000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.125000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.125000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.125000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.125000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.125000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.625000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.625000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.625000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.625000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.625000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.625000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.375000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.375000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.375000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.375000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.375000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.375000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.875000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.875000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.875000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.875000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.875000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.875000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Se # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.316740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.316740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.316740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.316740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.316740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.316740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.316740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.316740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.316740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.816740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.816740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.816740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.816740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.816740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.816740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.816740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.816740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.816740430000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.066740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.066740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.066740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.066740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.066740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.066740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.066740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.066740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.066740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.566740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.566740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.566740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.566740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.566740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.566740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.566740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.566740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.566740430000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 109 coordinates: [ 0.222222223333333, 0.111111110000000, 0.183259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.555555556666667, 0.111111110000000, 0.183259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.888888890000000, 0.111111110000000, 0.183259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.222222223333333, 0.444444443333333, 0.183259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.555555556666667, 0.444444443333333, 0.183259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.888888890000000, 0.444444443333333, 0.183259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.222222223333333, 0.777777776666667, 0.183259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 116 coordinates: [ 0.555555556666667, 0.777777776666667, 0.183259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 117 coordinates: [ 0.888888890000000, 0.777777776666667, 0.183259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 118 coordinates: [ 0.222222223333333, 0.111111110000000, 0.683259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 119 coordinates: [ 0.555555556666667, 0.111111110000000, 0.683259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 120 coordinates: [ 0.888888890000000, 0.111111110000000, 0.683259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 121 coordinates: [ 0.222222223333333, 0.444444443333333, 0.683259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 122 coordinates: [ 0.555555556666667, 0.444444443333333, 0.683259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 123 coordinates: [ 0.888888890000000, 0.444444443333333, 0.683259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 124 coordinates: [ 0.222222223333333, 0.777777776666667, 0.683259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 125 coordinates: [ 0.555555556666667, 0.777777776666667, 0.683259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 126 coordinates: [ 0.888888890000000, 0.777777776666667, 0.683259570000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 127 coordinates: [ 0.111111110000000, 0.222222223333333, 0.433259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 128 coordinates: [ 0.444444443333333, 0.222222223333333, 0.433259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 129 coordinates: [ 0.777777776666667, 0.222222223333333, 0.433259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 130 coordinates: [ 0.111111110000000, 0.555555556666667, 0.433259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 131 coordinates: [ 0.444444443333333, 0.555555556666667, 0.433259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 132 coordinates: [ 0.777777776666667, 0.555555556666667, 0.433259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 133 coordinates: [ 0.111111110000000, 0.888888890000000, 0.433259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 134 coordinates: [ 0.444444443333333, 0.888888890000000, 0.433259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 135 coordinates: [ 0.777777776666667, 0.888888890000000, 0.433259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 136 coordinates: [ 0.111111110000000, 0.222222223333333, 0.933259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 137 coordinates: [ 0.444444443333333, 0.222222223333333, 0.933259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 138 coordinates: [ 0.777777776666667, 0.222222223333333, 0.933259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 139 coordinates: [ 0.111111110000000, 0.555555556666667, 0.933259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 140 coordinates: [ 0.444444443333333, 0.555555556666667, 0.933259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 141 coordinates: [ 0.777777776666667, 0.555555556666667, 0.933259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 142 coordinates: [ 0.111111110000000, 0.888888890000000, 0.933259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 143 coordinates: [ 0.444444443333333, 0.888888890000000, 0.933259570000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 144 coordinates: [ 0.777777776666667, 0.888888890000000, 0.933259570000000 ] mass: 78.960000 reduced_to: 127born_effective_charge:- # 1 (Na) - [ 1.265648650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.265648650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.144154120000000 ]- # 2 (Na) - [ 1.265648650000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.265648650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.144154120000000 ]- # 3 (Na) - [ 1.004930810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.004930810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.886235610000000 ]- # 4 (Na) - [ 1.004930810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.004930810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.886235610000000 ]- # 5 (Se) - [ -1.135289730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.135289730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.015194870000000 ]- # 6 (Se) - [ -1.135289730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.135289730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.015194870000000 ]- # 7 (Se) - [ -1.135289730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.135289730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.015194870000000 ]- # 8 (Se) - [ -1.135289730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.135289730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.015194870000000 ]dielectric_constant: - 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