# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c32afd7f-4507-4964-913f-7b22f881af78/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 NaAlSe2 / I4/mcm (140) / materials id 10166](https://mdr.nims.go.jp/datasets/0453f0e4-7076-49f4-a5ef-2842b2a2c467) ## 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: - [ -3.767382360000000, 3.767382360000000, 3.152980080000000 ] # a - [ 3.767382360000000, -3.767382360000000, 3.152980080000000 ] # b - [ 3.767382360000000, 3.767382360000000, -3.152980080000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 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: Se # 5 coordinates: [ 0.172049350000000, 0.672049350000000, 0.844098700000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.327950650000000, 0.172049350000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.672049350000000, 0.827950650000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.827950650000000, 0.327950650000000, 0.155901300000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.132718145444626, 0.158580132862749 ] # a* - [ 0.132718145444626, 0.000000000000000, 0.158580132862749 ] # b* - [ 0.132718145444626, 0.132718145444626, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.534764720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.534764720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.305960160000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Se # 9 coordinates: [ 0.672049350000000, 0.172049350000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.172049350000000, 0.327950650000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.327950650000000, 0.172049350000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.827950650000000, 0.327950650000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.172049350000000, 0.672049350000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.672049350000000, 0.827950650000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.827950650000000, 0.672049350000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 16 coordinates: [ 0.327950650000000, 0.827950650000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 12supercell: lattice: - [ 15.069529440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.069529440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.611920319999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Al # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Se # 65 coordinates: [ 0.336024675000000, 0.086024675000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.836024675000000, 0.086024675000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.336024675000000, 0.586024675000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.836024675000000, 0.586024675000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.336024675000000, 0.086024675000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.836024675000000, 0.086024675000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.336024675000000, 0.586024675000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.836024675000000, 0.586024675000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.086024675000000, 0.163975325000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.586024675000000, 0.163975325000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.086024675000000, 0.663975325000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.586024675000000, 0.663975325000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.086024675000000, 0.163975325000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.586024675000000, 0.163975325000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.086024675000000, 0.663975325000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.586024675000000, 0.663975325000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.163975325000000, 0.086024675000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.663975325000000, 0.086024675000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.163975325000000, 0.586024675000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.663975325000000, 0.586024675000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.163975325000000, 0.086024675000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.663975325000000, 0.086024675000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.163975325000000, 0.586024675000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.663975325000000, 0.586024675000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.413975325000000, 0.163975325000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.913975325000000, 0.163975325000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.413975325000000, 0.663975325000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.913975325000000, 0.663975325000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.413975325000000, 0.163975325000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.913975325000000, 0.163975325000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.413975325000000, 0.663975325000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.913975325000000, 0.663975325000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 97 coordinates: [ 0.086024675000000, 0.336024675000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 98 coordinates: [ 0.586024675000000, 0.336024675000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 99 coordinates: [ 0.086024675000000, 0.836024675000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 100 coordinates: [ 0.586024675000000, 0.836024675000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 101 coordinates: [ 0.086024675000000, 0.336024675000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 102 coordinates: [ 0.586024675000000, 0.336024675000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 103 coordinates: [ 0.086024675000000, 0.836024675000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 104 coordinates: [ 0.586024675000000, 0.836024675000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 105 coordinates: [ 0.336024675000000, 0.413975325000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.836024675000000, 0.413975325000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 107 coordinates: [ 0.336024675000000, 0.913975325000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 108 coordinates: [ 0.836024675000000, 0.913975325000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 109 coordinates: [ 0.336024675000000, 0.413975325000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 110 coordinates: [ 0.836024675000000, 0.413975325000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 111 coordinates: [ 0.336024675000000, 0.913975325000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 112 coordinates: [ 0.836024675000000, 0.913975325000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 113 coordinates: [ 0.413975325000000, 0.336024675000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 114 coordinates: [ 0.913975325000000, 0.336024675000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 115 coordinates: [ 0.413975325000000, 0.836024675000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 116 coordinates: [ 0.913975325000000, 0.836024675000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 117 coordinates: [ 0.413975325000000, 0.336024675000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 118 coordinates: [ 0.913975325000000, 0.336024675000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 119 coordinates: [ 0.413975325000000, 0.836024675000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 120 coordinates: [ 0.913975325000000, 0.836024675000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 121 coordinates: [ 0.163975325000000, 0.413975325000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 122 coordinates: [ 0.663975325000000, 0.413975325000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 123 coordinates: [ 0.163975325000000, 0.913975325000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 124 coordinates: [ 0.663975325000000, 0.913975325000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 125 coordinates: [ 0.163975325000000, 0.413975325000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 126 coordinates: [ 0.663975325000000, 0.413975325000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 127 coordinates: [ 0.163975325000000, 0.913975325000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 128 coordinates: [ 0.663975325000000, 0.913975325000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 89born_effective_charge:- # 1 (Na) - [ 1.450493730000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.450493730000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.083152750000000 ]- # 2 (Na) - [ 1.450493730000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.450493730000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.083152750000000 ]- # 3 (Al) - [ 2.075887120000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.075887120000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.344716850000001 ]- # 4 (Al) - [ 2.075887120000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.075887120000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.344716850000001 ]- # 5 (Se) - [ -1.763190420000000, -0.264201520000000, 0.000000000000000 ] - [ -0.264201520000000, -1.763190420000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.213934800000000 ]- # 6 (Se) - [ -1.763190420000000, 0.264201520000000, -0.000000000000000 ] - [ 0.264201520000000, -1.763190420000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.213934800000000 ]- # 7 (Se) - [ -1.763190420000000, 0.264201520000000, -0.000000000000000 ] - 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