# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/995d9ca9-13ac-49bf-b7f4-2ad699f086f6/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 NaAuSe2 / P2_1/c (14) / materials id 29139](https://mdr.nims.go.jp/datasets/09fc5e1b-8b4e-4c21-94e3-384ec37dadb8) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.034024760000000, 0.000000000000000, -0.010941340000000 ] # a - [ 0.000000000000000, 8.333863409999999, 0.000000000000000 ] # b - [ -1.794291110000000, 0.000000000000000, 6.452329650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.270862380000000, 0.133120680000000, 0.984574120000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.729137620000000, 0.633120680000000, 0.515425880000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.729137620000000, 0.866879320000000, 0.015425880000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.270862380000000, 0.366879320000000, 0.484574120000000 ] mass: 22.989769 - symbol: Se # 5 coordinates: [ 0.981472340000000, 0.578644620000000, 0.215750140000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.018527660000000, 0.078644620000000, 0.284249860000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.018527660000000, 0.421355380000000, 0.784249860000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.981472340000000, 0.921355380000000, 0.715750140000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.413239830000000, 0.834106240000000, 0.251842280000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.586760170000000, 0.334106240000000, 0.248157720000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.586760170000000, 0.165893760000000, 0.748157720000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.413239830000000, 0.665893760000000, 0.751842280000000 ] mass: 78.960000 - symbol: Au # 13 coordinates: [ 0.216556090000000, 0.868665880000000, 0.509536370000000 ] mass: 196.966569 - symbol: Au # 14 coordinates: [ 0.783443910000000, 0.368665880000000, 0.990463630000000 ] mass: 196.966569 - symbol: Au # 15 coordinates: [ 0.783443910000000, 0.131334120000000, 0.490463630000000 ] mass: 196.966569 - symbol: Au # 16 coordinates: [ 0.216556090000000, 0.631334120000000, 0.009536370000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.142227640356252, 0.000000000000000, 0.039551263579272 ] # a* - [ 0.000000000000000, 0.119992367381505, 0.000000000000000 ] # b* - [ 0.000241178156565, 0.000000000000000, 0.155049849913085 ] # c*unit_cell: lattice: - [ 7.034024760000000, 0.000000000000000, -0.010941340000000 ] # a - [ 0.000000000000000, 8.333863409999999, 0.000000000000000 ] # b - [ -1.794291110000000, 0.000000000000000, 6.452329650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.270862380000000, 0.133120680000000, 0.984574120000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.729137620000000, 0.633120680000000, 0.515425880000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.729137620000000, 0.866879320000000, 0.015425880000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.270862380000000, 0.366879320000000, 0.484574120000000 ] mass: 22.989769 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.981472340000000, 0.578644620000000, 0.215750140000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.018527660000000, 0.078644620000000, 0.284249860000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.018527660000000, 0.421355380000000, 0.784249860000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.981472340000000, 0.921355380000000, 0.715750140000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.413239830000000, 0.834106240000000, 0.251842280000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.586760170000000, 0.334106240000000, 0.248157720000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.586760170000000, 0.165893760000000, 0.748157720000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.413239830000000, 0.665893760000000, 0.751842280000000 ] mass: 78.960000 reduced_to: 12 - symbol: Au # 13 coordinates: [ 0.216556090000000, 0.868665880000000, 0.509536370000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.783443910000000, 0.368665880000000, 0.990463630000000 ] mass: 196.966569 reduced_to: 14 - symbol: Au # 15 coordinates: [ 0.783443910000000, 0.131334120000000, 0.490463630000000 ] mass: 196.966569 reduced_to: 15 - symbol: Au # 16 coordinates: [ 0.216556090000000, 0.631334120000000, 0.009536370000000 ] mass: 196.966569 reduced_to: 16supercell: lattice: - [ 14.068049520000001, 0.000000000000000, -0.021882680000000 ] # a - [ 0.000000000000000, 16.667726819999999, 0.000000000000000 ] # b - [ -3.588582220000000, 0.000000000000000, 12.904659300000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.135431190000000, 0.066560340000000, 0.492287060000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.635431190000000, 0.066560340000000, 0.492287060000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.135431190000000, 0.566560340000000, 0.492287060000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.635431190000000, 0.566560340000000, 0.492287060000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.135431190000000, 0.066560340000000, 0.992287060000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.635431190000000, 0.066560340000000, 0.992287060000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.135431190000000, 0.566560340000000, 0.992287060000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.635431190000000, 0.566560340000000, 0.992287060000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.364568810000000, 0.316560340000000, 0.257712940000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.864568810000000, 0.316560340000000, 0.257712940000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.364568810000000, 0.816560340000000, 0.257712940000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.864568810000000, 0.816560340000000, 0.257712940000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.364568810000000, 0.316560340000000, 0.757712940000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.864568810000000, 0.316560340000000, 0.757712940000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.364568810000000, 0.816560340000000, 0.757712940000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.864568810000000, 0.816560340000000, 0.757712940000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.364568810000000, 0.433439660000000, 0.007712940000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.864568810000000, 0.433439660000000, 0.007712940000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.364568810000000, 0.933439660000000, 0.007712940000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.864568810000000, 0.933439660000000, 0.007712940000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.364568810000000, 0.433439660000000, 0.507712940000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.864568810000000, 0.433439660000000, 0.507712940000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.364568810000000, 0.933439660000000, 0.507712940000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.864568810000000, 0.933439660000000, 0.507712940000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.135431190000000, 0.183439660000000, 0.242287060000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.635431190000000, 0.183439660000000, 0.242287060000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.135431190000000, 0.683439660000000, 0.242287060000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.635431190000000, 0.683439660000000, 0.242287060000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.135431190000000, 0.183439660000000, 0.742287060000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.635431190000000, 0.183439660000000, 0.742287060000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.135431190000000, 0.683439660000000, 0.742287060000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.635431190000000, 0.683439660000000, 0.742287060000000 ] mass: 22.989769 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.490736170000000, 0.289322310000000, 0.107875070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.990736170000000, 0.289322310000000, 0.107875070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.490736170000000, 0.789322310000000, 0.107875070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.990736170000000, 0.789322310000000, 0.107875070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.490736170000000, 0.289322310000000, 0.607875070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.990736170000000, 0.289322310000000, 0.607875070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.490736170000000, 0.789322310000000, 0.607875070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.990736170000000, 0.789322310000000, 0.607875070000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.009263830000000, 0.039322310000000, 0.142124930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.509263830000000, 0.039322310000000, 0.142124930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.009263830000000, 0.539322310000000, 0.142124930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.509263830000000, 0.539322310000000, 0.142124930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.009263830000000, 0.039322310000000, 0.642124930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.509263830000000, 0.039322310000000, 0.642124930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.009263830000000, 0.539322310000000, 0.642124930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.509263830000000, 0.539322310000000, 0.642124930000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.009263830000000, 0.210677690000000, 0.392124930000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.509263830000000, 0.210677690000000, 0.392124930000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.009263830000000, 0.710677690000000, 0.392124930000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.509263830000000, 0.710677690000000, 0.392124930000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.009263830000000, 0.210677690000000, 0.892124930000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.509263830000000, 0.210677690000000, 0.892124930000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.009263830000000, 0.710677690000000, 0.892124930000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.509263830000000, 0.710677690000000, 0.892124930000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.490736170000000, 0.460677690000000, 0.357875070000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.990736170000000, 0.460677690000000, 0.357875070000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.490736170000000, 0.960677690000000, 0.357875070000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.990736170000000, 0.960677690000000, 0.357875070000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.490736170000000, 0.460677690000000, 0.857875070000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.990736170000000, 0.460677690000000, 0.857875070000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.490736170000000, 0.960677690000000, 0.857875070000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.990736170000000, 0.960677690000000, 0.857875070000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.206619915000000, 0.417053120000000, 0.125921140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.706619915000000, 0.417053120000000, 0.125921140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.206619915000000, 0.917053120000000, 0.125921140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.706619915000000, 0.917053120000000, 0.125921140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.206619915000000, 0.417053120000000, 0.625921140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.706619915000000, 0.417053120000000, 0.625921140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.206619915000000, 0.917053120000000, 0.625921140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.706619915000000, 0.917053120000000, 0.625921140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.293380085000000, 0.167053120000000, 0.124078860000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.793380085000000, 0.167053120000000, 0.124078860000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.293380085000000, 0.667053120000000, 0.124078860000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.793380085000000, 0.667053120000000, 0.124078860000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.293380085000000, 0.167053120000000, 0.624078860000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.793380085000000, 0.167053120000000, 0.624078860000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.293380085000000, 0.667053120000000, 0.624078860000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.793380085000000, 0.667053120000000, 0.624078860000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.293380085000000, 0.082946880000000, 0.374078860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.793380085000000, 0.082946880000000, 0.374078860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.293380085000000, 0.582946880000000, 0.374078860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.793380085000000, 0.582946880000000, 0.374078860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.293380085000000, 0.082946880000000, 0.874078860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.793380085000000, 0.082946880000000, 0.874078860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.293380085000000, 0.582946880000000, 0.874078860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.793380085000000, 0.582946880000000, 0.874078860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.206619915000000, 0.332946880000000, 0.375921140000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.706619915000000, 0.332946880000000, 0.375921140000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.206619915000000, 0.832946880000000, 0.375921140000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.706619915000000, 0.832946880000000, 0.375921140000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.206619915000000, 0.332946880000000, 0.875921140000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.706619915000000, 0.332946880000000, 0.875921140000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.206619915000000, 0.832946880000000, 0.875921140000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.706619915000000, 0.832946880000000, 0.875921140000000 ] mass: 78.960000 reduced_to: 89 - symbol: Au # 97 coordinates: [ 0.108278045000000, 0.434332940000000, 0.254768185000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 98 coordinates: [ 0.608278045000000, 0.434332940000000, 0.254768185000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 99 coordinates: [ 0.108278045000000, 0.934332940000000, 0.254768185000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.608278045000000, 0.934332940000000, 0.254768185000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.108278045000000, 0.434332940000000, 0.754768185000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.608278045000000, 0.434332940000000, 0.754768185000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.108278045000000, 0.934332940000000, 0.754768185000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.608278045000000, 0.934332940000000, 0.754768185000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.391721955000000, 0.184332940000000, 0.495231815000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 106 coordinates: [ 0.891721955000000, 0.184332940000000, 0.495231815000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 107 coordinates: [ 0.391721955000000, 0.684332940000000, 0.495231815000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 108 coordinates: [ 0.891721955000000, 0.684332940000000, 0.495231815000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 109 coordinates: [ 0.391721955000000, 0.184332940000000, 0.995231815000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 110 coordinates: [ 0.891721955000000, 0.184332940000000, 0.995231815000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 111 coordinates: [ 0.391721955000000, 0.684332940000000, 0.995231815000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 112 coordinates: [ 0.891721955000000, 0.684332940000000, 0.995231815000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 113 coordinates: [ 0.391721955000000, 0.065667060000000, 0.245231815000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 114 coordinates: [ 0.891721955000000, 0.065667060000000, 0.245231815000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 115 coordinates: [ 0.391721955000000, 0.565667060000000, 0.245231815000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 116 coordinates: [ 0.891721955000000, 0.565667060000000, 0.245231815000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 117 coordinates: [ 0.391721955000000, 0.065667060000000, 0.745231815000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 118 coordinates: [ 0.891721955000000, 0.065667060000000, 0.745231815000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 119 coordinates: [ 0.391721955000000, 0.565667060000000, 0.745231815000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 120 coordinates: [ 0.891721955000000, 0.565667060000000, 0.745231815000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 121 coordinates: [ 0.108278045000000, 0.315667060000000, 0.004768185000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 122 coordinates: [ 0.608278045000000, 0.315667060000000, 0.004768185000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 123 coordinates: [ 0.108278045000000, 0.815667060000000, 0.004768185000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 124 coordinates: [ 0.608278045000000, 0.815667060000000, 0.004768185000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 125 coordinates: [ 0.108278045000000, 0.315667060000000, 0.504768185000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 126 coordinates: [ 0.608278045000000, 0.315667060000000, 0.504768185000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 127 coordinates: [ 0.108278045000000, 0.815667060000000, 0.504768185000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 128 coordinates: [ 0.608278045000000, 0.815667060000000, 0.504768185000000 ] mass: 196.966569 reduced_to: 121born_effective_charge:- # 1 (Na) - [ 1.579339180000000, 0.441426160000000, -0.150417900000000 ] - [ -0.029989340000000, 1.126358260000000, -0.157216840000000 ] - [ -0.200906110000000, 0.164301150000000, 1.281218510000000 ]- # 2 (Na) - [ 1.579339180000000, -0.441426160000000, -0.150417900000000 ] - [ 0.029989340000000, 1.126358260000000, 0.157216840000000 ] - [ -0.200906110000000, -0.164301150000000, 1.281218510000000 ]- # 3 (Na) - [ 1.579339180000000, 0.441426160000000, -0.150417900000000 ] - [ -0.029989340000000, 1.126358260000000, -0.157216840000000 ] - [ -0.200906110000000, 0.164301150000000, 1.281218510000000 ]- # 4 (Na) - [ 1.579339180000000, -0.441426160000000, -0.150417900000000 ] - [ 0.029989340000000, 1.126358260000000, 0.157216840000000 ] - [ -0.200906110000000, -0.164301150000000, 1.281218510000000 ]- # 5 (Se) - [ -0.630187590000000, 0.248070740000000, 0.017376350000000 ] - [ 0.131953900000000, -0.329190760000000, 0.271363180000000 ] - [ 0.234056680000000, 0.000637020000000, -0.754843740000000 ]- # 6 (Se) - [ -0.630187590000000, -0.248070740000000, 0.017376350000000 ] - [ -0.131953900000000, -0.329190760000000, -0.271363180000000 ] - [ 0.234056680000000, -0.000637020000000, -0.754843740000000 ]- # 7 (Se) - [ -0.630187590000000, 0.248070740000000, 0.017376350000000 ] - [ 0.131953900000000, -0.329190760000000, 0.271363180000000 ] - [ 0.234056680000000, 0.000637020000000, -0.754843740000000 ]- # 8 (Se) - [ -0.630187590000000, -0.248070740000000, 0.017376350000000 ] - [ -0.131953900000000, -0.329190760000000, -0.271363180000000 ] - [ 0.234056680000000, -0.000637020000000, -0.754843740000000 ]- # 9 (Se) - [ -1.307083470000000, -0.124883310000000, 0.069940880000000 ] - [ 0.362705470000000, -1.165347380000000, -0.737340600000000 ] - [ -0.008146960000000, -0.241519450000000, -0.820062770000000 ]- # 10 (Se) - [ -1.307083470000000, 0.124883310000000, 0.069940880000000 ] - [ -0.362705470000000, -1.165347380000000, 0.737340600000000 ] - [ -0.008146960000000, 0.241519450000000, -0.820062770000000 ]- # 11 (Se) - [ -1.307083470000000, -0.124883310000000, 0.069940880000000 ] - [ 0.362705470000000, -1.165347380000000, -0.737340600000000 ] - [ -0.008146960000000, -0.241519450000000, -0.820062770000000 ]- # 12 (Se) - [ -1.307083470000000, 0.124883310000000, 0.069940880000000 ] - [ -0.362705470000000, -1.165347380000000, 0.737340600000000 ] - [ -0.008146960000000, 0.241519450000000, -0.820062770000000 ]- # 13 (Au) - [ 0.357931890000000, -0.564961820000000, 0.063100680000000 ] - [ -1.022967620000000, 0.368179880000000, -0.485541650000000 ] - [ -0.025003620000000, -0.529383550000000, 0.293687990000000 ]- # 14 (Au) - [ 0.357931890000000, 0.564961820000000, 0.063100680000000 ] - [ 1.022967620000000, 0.368179880000000, 0.485541650000000 ] - [ -0.025003620000000, 0.529383550000000, 0.293687990000000 ]- # 15 (Au) - [ 0.357931890000000, -0.564961820000000, 0.063100680000000 ] - [ -1.022967620000000, 0.368179880000000, -0.485541650000000 ] - [ -0.025003620000000, -0.529383550000000, 0.293687990000000 ]- # 16 (Au) - [ 0.357931890000000, 0.564961820000000, 0.063100680000000 ] - [ 1.022967620000000, 0.368179880000000, 0.485541650000000 ] - [ -0.025003620000000, 0.529383550000000, 0.293687990000000 ]dielectric_constant: - [ 8.498477060000001, 0.000000000000000, -0.943146120000000 ] - 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