# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4f04e27-1b31-4035-8470-08b812c14bd2/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 NaAlTe2 / I4/mcm (140) / materials id 10163](https://mdr.nims.go.jp/datasets/3a4f034d-5360-42af-b0f4-e9616721d7d4) ## 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: - [ -4.055611485000000, 4.055611485000000, 3.394309435000000 ] # a - [ 4.055611485000000, -4.055611485000000, 3.394309435000000 ] # b - [ 4.055611485000000, 4.055611485000000, -3.394309435000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Al # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Te # 5 coordinates: [ 0.322796910000000, 0.822796910000000, 0.145593820000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.822796910000000, 0.677203090000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.177203090000000, 0.322796910000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.677203090000000, 0.177203090000000, 0.854406180000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.123285971018005, 0.147305367873745 ] # a* - [ 0.123285971018005, 0.000000000000000, 0.147305367873745 ] # b* - [ 0.123285971018005, 0.123285971018005, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.111222970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.111222970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.788618870000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Te # 9 coordinates: [ 0.322796910000000, 0.822796910000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.677203090000000, 0.822796910000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.822796910000000, 0.677203090000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.177203090000000, 0.677203090000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.822796910000000, 0.322796910000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.177203090000000, 0.322796910000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 15 coordinates: [ 0.322796910000000, 0.177203090000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 16 coordinates: [ 0.677203090000000, 0.177203090000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 12supercell: lattice: - [ 16.222445940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.222445940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.577237739999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Al # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Te # 65 coordinates: [ 0.161398455000000, 0.411398455000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.661398455000000, 0.411398455000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.161398455000000, 0.911398455000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.661398455000000, 0.911398455000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.161398455000000, 0.411398455000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.661398455000000, 0.411398455000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.161398455000000, 0.911398455000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.661398455000000, 0.911398455000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.338601545000000, 0.411398455000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.838601545000000, 0.411398455000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.338601545000000, 0.911398455000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.838601545000000, 0.911398455000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.338601545000000, 0.411398455000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.838601545000000, 0.411398455000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.338601545000000, 0.911398455000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.838601545000000, 0.911398455000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.411398455000000, 0.338601545000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.911398455000000, 0.338601545000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.411398455000000, 0.838601545000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.911398455000000, 0.838601545000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.411398455000000, 0.338601545000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 86 coordinates: [ 0.911398455000000, 0.338601545000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 87 coordinates: [ 0.411398455000000, 0.838601545000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 88 coordinates: [ 0.911398455000000, 0.838601545000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 89 coordinates: [ 0.088601545000000, 0.338601545000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.588601545000000, 0.338601545000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.088601545000000, 0.838601545000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.588601545000000, 0.838601545000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.088601545000000, 0.338601545000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 94 coordinates: [ 0.588601545000000, 0.338601545000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 95 coordinates: [ 0.088601545000000, 0.838601545000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 96 coordinates: [ 0.588601545000000, 0.838601545000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 97 coordinates: [ 0.411398455000000, 0.161398455000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.911398455000000, 0.161398455000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.411398455000000, 0.661398455000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.911398455000000, 0.661398455000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.411398455000000, 0.161398455000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 102 coordinates: [ 0.911398455000000, 0.161398455000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 103 coordinates: [ 0.411398455000000, 0.661398455000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 104 coordinates: [ 0.911398455000000, 0.661398455000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 105 coordinates: [ 0.088601545000000, 0.161398455000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.588601545000000, 0.161398455000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.088601545000000, 0.661398455000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.588601545000000, 0.661398455000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.088601545000000, 0.161398455000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.588601545000000, 0.161398455000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.088601545000000, 0.661398455000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.588601545000000, 0.661398455000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 113 coordinates: [ 0.161398455000000, 0.088601545000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 114 coordinates: [ 0.661398455000000, 0.088601545000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 115 coordinates: [ 0.161398455000000, 0.588601545000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 116 coordinates: [ 0.661398455000000, 0.588601545000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 117 coordinates: [ 0.161398455000000, 0.088601545000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 118 coordinates: [ 0.661398455000000, 0.088601545000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 119 coordinates: [ 0.161398455000000, 0.588601545000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 120 coordinates: [ 0.661398455000000, 0.588601545000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 121 coordinates: [ 0.338601545000000, 0.088601545000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 122 coordinates: [ 0.838601545000000, 0.088601545000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 123 coordinates: [ 0.338601545000000, 0.588601545000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 124 coordinates: [ 0.838601545000000, 0.588601545000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 125 coordinates: [ 0.338601545000000, 0.088601545000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 126 coordinates: [ 0.838601545000000, 0.088601545000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 127 coordinates: [ 0.338601545000000, 0.588601545000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 128 coordinates: [ 0.838601545000000, 0.588601545000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 89born_effective_charge:- # 1 (Na) - [ 1.567145110000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.567145110000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.138205690000000 ]- # 2 (Na) - [ 1.567145110000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.567145110000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.138205690000000 ]- # 3 (Al) - [ 2.143942040000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.143942040000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.417710420000000 ]- # 4 (Al) - [ 2.143942040000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.143942040000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.417710420000000 ]- # 5 (Te) - [ -1.855543570000000, -0.205542850000000, 0.000000000000000 ] - [ -0.205542850000000, -1.855543570000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.277958060000000 ]- # 6 (Te) - [ -1.855543570000000, 0.205542850000000, 0.000000000000000 ] - [ 0.205542850000000, -1.855543570000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.277958060000000 ]- # 7 (Te) - [ -1.855543570000000, 0.205542850000000, 0.000000000000000 ] - 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