# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f0c2d3e9-208d-44a3-806d-84072a497446/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 NdCuSe2 / P2_1/c (14) / materials id 3739](https://mdr.nims.go.jp/datasets/60a5e834-b5d5-4e42-b425-717dda669619) ## 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: - [ 6.571645240000000, 0.000000000000000, 0.010477830000000 ] # a - [ 0.000000000000000, 7.403681750000000, 0.000000000000000 ] # b - [ -0.789153930000000, 0.000000000000000, 7.053748150000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.061254700000000, 0.162941410000000, 0.545945300000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.938745300000000, 0.837058590000000, 0.454054700000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.061254700000000, 0.337058590000000, 0.045945300000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.938745300000000, 0.662941410000000, 0.954054700000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.414424240000000, 0.278512210000000, 0.001296790000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.414424240000000, 0.221487790000000, 0.501296790000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.585575760000000, 0.778512210000000, 0.498703210000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.585575760000000, 0.721487790000000, 0.998703210000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.895430890000000, 0.392783550000000, 0.722068330000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.104569110000000, 0.892783550000000, 0.777931670000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.104569110000000, 0.607216450000000, 0.277931670000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.895430890000000, 0.107216450000000, 0.222068330000000 ] mass: 78.960000 - symbol: Nd # 13 coordinates: [ 0.692002590000000, 0.454040710000000, 0.300663170000000 ] mass: 144.242000 - symbol: Nd # 14 coordinates: [ 0.307997410000000, 0.954040710000000, 0.199336830000000 ] mass: 144.242000 - symbol: Nd # 15 coordinates: [ 0.307997410000000, 0.545959290000000, 0.699336830000000 ] mass: 144.242000 - symbol: Nd # 16 coordinates: [ 0.692002590000000, 0.045959290000000, 0.800663170000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.152141757236529, 0.000000000000000, 0.017021201081628 ] # a* - [ 0.000000000000000, 0.135067934274728, 0.000000000000000 ] # b* - [ -0.000225995518174, 0.000000000000000, 0.141743316246508 ] # c*unit_cell: lattice: - [ 6.571645240000000, 0.000000000000000, 0.010477830000000 ] # a - [ 0.000000000000000, 7.403681750000000, 0.000000000000000 ] # b - [ -0.789153930000000, 0.000000000000000, 7.053748150000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.061254700000000, 0.162941410000000, 0.545945300000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.938745300000000, 0.837058590000000, 0.454054700000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.061254700000000, 0.337058590000000, 0.045945300000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.938745300000000, 0.662941410000000, 0.954054700000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.414424240000000, 0.278512210000000, 0.001296790000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.414424240000000, 0.221487790000000, 0.501296790000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.585575760000000, 0.778512210000000, 0.498703210000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.585575760000000, 0.721487790000000, 0.998703210000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.895430890000000, 0.392783550000000, 0.722068330000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.104569110000000, 0.892783550000000, 0.777931670000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.104569110000000, 0.607216450000000, 0.277931670000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.895430890000000, 0.107216450000000, 0.222068330000000 ] mass: 78.960000 reduced_to: 12 - symbol: Nd # 13 coordinates: [ 0.692002590000000, 0.454040710000000, 0.300663170000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.307997410000000, 0.954040710000000, 0.199336830000000 ] mass: 144.242000 reduced_to: 14 - symbol: Nd # 15 coordinates: [ 0.307997410000000, 0.545959290000000, 0.699336830000000 ] mass: 144.242000 reduced_to: 15 - symbol: Nd # 16 coordinates: [ 0.692002590000000, 0.045959290000000, 0.800663170000000 ] mass: 144.242000 reduced_to: 16supercell: lattice: - [ 13.143290479999999, 0.000000000000000, 0.020955660000000 ] # a - [ 0.000000000000000, 14.807363499999999, 0.000000000000000 ] # b - [ -1.578307860000000, 0.000000000000000, 14.107496299999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.030627350000000, 0.081470705000000, 0.272972650000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.530627350000000, 0.081470705000000, 0.272972650000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.030627350000000, 0.581470705000000, 0.272972650000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.530627350000000, 0.581470705000000, 0.272972650000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.030627350000000, 0.081470705000000, 0.772972650000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.530627350000000, 0.081470705000000, 0.772972650000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.030627350000000, 0.581470705000000, 0.772972650000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.530627350000000, 0.581470705000000, 0.772972650000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.469372650000000, 0.418529295000000, 0.227027350000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.969372650000000, 0.418529295000000, 0.227027350000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.469372650000000, 0.918529295000000, 0.227027350000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.969372650000000, 0.918529295000000, 0.227027350000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.469372650000000, 0.418529295000000, 0.727027350000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.969372650000000, 0.418529295000000, 0.727027350000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.469372650000000, 0.918529295000000, 0.727027350000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.969372650000000, 0.918529295000000, 0.727027350000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.030627350000000, 0.168529295000000, 0.022972650000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.530627350000000, 0.168529295000000, 0.022972650000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.030627350000000, 0.668529295000000, 0.022972650000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.530627350000000, 0.668529295000000, 0.022972650000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.030627350000000, 0.168529295000000, 0.522972650000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.530627350000000, 0.168529295000000, 0.522972650000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.030627350000000, 0.668529295000000, 0.522972650000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.530627350000000, 0.668529295000000, 0.522972650000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 25 coordinates: [ 0.469372650000000, 0.331470705000000, 0.477027350000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.969372650000000, 0.331470705000000, 0.477027350000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.469372650000000, 0.831470705000000, 0.477027350000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.969372650000000, 0.831470705000000, 0.477027350000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.469372650000000, 0.331470705000000, 0.977027350000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.969372650000000, 0.331470705000000, 0.977027350000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.469372650000000, 0.831470705000000, 0.977027350000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.969372650000000, 0.831470705000000, 0.977027350000000 ] mass: 63.546000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.207212120000000, 0.139256105000000, 0.000648395000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.707212120000000, 0.139256105000000, 0.000648395000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.207212120000000, 0.639256105000000, 0.000648395000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.707212120000000, 0.639256105000000, 0.000648395000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.207212120000000, 0.139256105000000, 0.500648395000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.707212120000000, 0.139256105000000, 0.500648395000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.207212120000000, 0.639256105000000, 0.500648395000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.707212120000000, 0.639256105000000, 0.500648395000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.207212120000000, 0.110743895000000, 0.250648395000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.707212120000000, 0.110743895000000, 0.250648395000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.207212120000000, 0.610743895000000, 0.250648395000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.707212120000000, 0.610743895000000, 0.250648395000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.207212120000000, 0.110743895000000, 0.750648395000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.707212120000000, 0.110743895000000, 0.750648395000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.207212120000000, 0.610743895000000, 0.750648395000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.707212120000000, 0.610743895000000, 0.750648395000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.292787880000000, 0.389256105000000, 0.249351605000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.792787880000000, 0.389256105000000, 0.249351605000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.292787880000000, 0.889256105000000, 0.249351605000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.792787880000000, 0.889256105000000, 0.249351605000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.292787880000000, 0.389256105000000, 0.749351605000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.792787880000000, 0.389256105000000, 0.749351605000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.292787880000000, 0.889256105000000, 0.749351605000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.792787880000000, 0.889256105000000, 0.749351605000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.292787880000000, 0.360743895000000, 0.499351605000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.792787880000000, 0.360743895000000, 0.499351605000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.292787880000000, 0.860743895000000, 0.499351605000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.792787880000000, 0.860743895000000, 0.499351605000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.292787880000000, 0.360743895000000, 0.999351605000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.792787880000000, 0.360743895000000, 0.999351605000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.292787880000000, 0.860743895000000, 0.999351605000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.792787880000000, 0.860743895000000, 0.999351605000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.447715445000000, 0.196391775000000, 0.361034165000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.947715445000000, 0.196391775000000, 0.361034165000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.447715445000000, 0.696391775000000, 0.361034165000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.947715445000000, 0.696391775000000, 0.361034165000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.447715445000000, 0.196391775000000, 0.861034165000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.947715445000000, 0.196391775000000, 0.861034165000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.447715445000000, 0.696391775000000, 0.861034165000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.947715445000000, 0.696391775000000, 0.861034165000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.052284555000000, 0.446391775000000, 0.388965835000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.552284555000000, 0.446391775000000, 0.388965835000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.052284555000000, 0.946391775000000, 0.388965835000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.552284555000000, 0.946391775000000, 0.388965835000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.052284555000000, 0.446391775000000, 0.888965835000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.552284555000000, 0.446391775000000, 0.888965835000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.052284555000000, 0.946391775000000, 0.888965835000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.552284555000000, 0.946391775000000, 0.888965835000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.052284555000000, 0.303608225000000, 0.138965835000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.552284555000000, 0.303608225000000, 0.138965835000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.052284555000000, 0.803608225000000, 0.138965835000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.552284555000000, 0.803608225000000, 0.138965835000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.052284555000000, 0.303608225000000, 0.638965835000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.552284555000000, 0.303608225000000, 0.638965835000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.052284555000000, 0.803608225000000, 0.638965835000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.552284555000000, 0.803608225000000, 0.638965835000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.447715445000000, 0.053608225000000, 0.111034165000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.947715445000000, 0.053608225000000, 0.111034165000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.447715445000000, 0.553608225000000, 0.111034165000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.947715445000000, 0.553608225000000, 0.111034165000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.447715445000000, 0.053608225000000, 0.611034165000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.947715445000000, 0.053608225000000, 0.611034165000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.447715445000000, 0.553608225000000, 0.611034165000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.947715445000000, 0.553608225000000, 0.611034165000000 ] mass: 78.960000 reduced_to: 89 - symbol: Nd # 97 coordinates: [ 0.346001295000000, 0.227020355000000, 0.150331585000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 98 coordinates: [ 0.846001295000000, 0.227020355000000, 0.150331585000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 99 coordinates: [ 0.346001295000000, 0.727020355000000, 0.150331585000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 100 coordinates: [ 0.846001295000000, 0.727020355000000, 0.150331585000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 101 coordinates: [ 0.346001295000000, 0.227020355000000, 0.650331585000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 102 coordinates: [ 0.846001295000000, 0.227020355000000, 0.650331585000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 103 coordinates: [ 0.346001295000000, 0.727020355000000, 0.650331585000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 104 coordinates: [ 0.846001295000000, 0.727020355000000, 0.650331585000000 ] mass: 144.242000 reduced_to: 97 - symbol: Nd # 105 coordinates: [ 0.153998705000000, 0.477020355000000, 0.099668415000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 106 coordinates: [ 0.653998705000000, 0.477020355000000, 0.099668415000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 107 coordinates: [ 0.153998705000000, 0.977020355000000, 0.099668415000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 108 coordinates: [ 0.653998705000000, 0.977020355000000, 0.099668415000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 109 coordinates: [ 0.153998705000000, 0.477020355000000, 0.599668415000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 110 coordinates: [ 0.653998705000000, 0.477020355000000, 0.599668415000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 111 coordinates: [ 0.153998705000000, 0.977020355000000, 0.599668415000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 112 coordinates: [ 0.653998705000000, 0.977020355000000, 0.599668415000000 ] mass: 144.242000 reduced_to: 105 - symbol: Nd # 113 coordinates: [ 0.153998705000000, 0.272979645000000, 0.349668415000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 114 coordinates: [ 0.653998705000000, 0.272979645000000, 0.349668415000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 115 coordinates: [ 0.153998705000000, 0.772979645000000, 0.349668415000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 116 coordinates: [ 0.653998705000000, 0.772979645000000, 0.349668415000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 117 coordinates: [ 0.153998705000000, 0.272979645000000, 0.849668415000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 118 coordinates: [ 0.653998705000000, 0.272979645000000, 0.849668415000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 119 coordinates: [ 0.153998705000000, 0.772979645000000, 0.849668415000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 120 coordinates: [ 0.653998705000000, 0.772979645000000, 0.849668415000000 ] mass: 144.242000 reduced_to: 113 - symbol: Nd # 121 coordinates: [ 0.346001295000000, 0.022979645000000, 0.400331585000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 122 coordinates: [ 0.846001295000000, 0.022979645000000, 0.400331585000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 123 coordinates: [ 0.346001295000000, 0.522979645000000, 0.400331585000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 124 coordinates: [ 0.846001295000000, 0.522979645000000, 0.400331585000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 125 coordinates: [ 0.346001295000000, 0.022979645000000, 0.900331585000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 126 coordinates: [ 0.846001295000000, 0.022979645000000, 0.900331585000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 127 coordinates: [ 0.346001295000000, 0.522979645000000, 0.900331585000000 ] mass: 144.242000 reduced_to: 121 - symbol: Nd # 128 coordinates: [ 0.846001295000000, 0.522979645000000, 0.900331585000000 ] mass: 144.242000 reduced_to: 121born_effective_charge:- # 1 (Cu) - [ 0.554274510000000, -0.083592790000000, 0.174831140000000 ] - [ -0.103146800000000, 0.908206430000000, -0.196557220000000 ] - [ 0.058761000000000, -0.174950150000000, 1.184749520000000 ]- # 2 (Cu) - [ 0.554274510000000, -0.083592790000000, 0.174831140000000 ] - [ -0.103146800000000, 0.908206430000000, -0.196557220000000 ] - [ 0.058761000000000, -0.174950150000000, 1.184749520000000 ]- # 3 (Cu) - [ 0.554274510000000, 0.083592790000000, 0.174831140000000 ] - [ 0.103146800000000, 0.908206430000000, 0.196557220000000 ] - [ 0.058761000000000, 0.174950150000000, 1.184749520000000 ]- # 4 (Cu) - [ 0.554274510000000, 0.083592790000000, 0.174831140000000 ] - [ 0.103146800000000, 0.908206430000000, 0.196557220000000 ] - [ 0.058761000000000, 0.174950150000000, 1.184749520000000 ]- # 5 (Se) - [ -2.508019540000000, 0.136392550000000, 0.292757200000000 ] - [ 0.146555960000000, -3.170072340000000, 0.251588940000000 ] - [ -0.130103010000000, 0.341754040000000, -2.186811320000000 ]- # 6 (Se) - [ -2.508019540000000, -0.136392550000000, 0.292757200000000 ] - [ -0.146555960000000, -3.170072340000000, -0.251588940000000 ] - [ -0.130103010000000, -0.341754040000000, -2.186811320000000 ]- # 7 (Se) - [ -2.508019540000000, -0.136392550000000, 0.292757200000000 ] - [ -0.146555960000000, -3.170072340000000, -0.251588940000000 ] - [ -0.130103010000000, -0.341754040000000, -2.186811320000000 ]- # 8 (Se) - [ -2.508019540000000, 0.136392550000000, 0.292757200000000 ] - [ 0.146555960000000, -3.170072340000000, 0.251588940000000 ] - [ -0.130103010000000, 0.341754040000000, -2.186811320000000 ]- # 9 (Se) - [ -2.209631660000000, -0.465916910000000, -0.492874990000000 ] - [ -0.506329430000000, -2.738795220000000, 0.068866050000000 ] - [ -0.063534620000000, 0.177900280000000, -3.056962980000001 ]- # 10 (Se) - [ -2.209631660000000, 0.465916910000000, -0.492874990000000 ] - [ 0.506329430000000, -2.738795220000000, -0.068866050000000 ] - [ -0.063534620000000, -0.177900280000000, -3.056962980000001 ]- # 11 (Se) - [ -2.209631660000000, -0.465916910000000, -0.492874990000000 ] - [ -0.506329430000000, -2.738795220000000, 0.068866050000000 ] - [ -0.063534620000000, 0.177900280000000, -3.056962980000001 ]- # 12 (Se) - [ -2.209631660000000, 0.465916910000000, -0.492874990000000 ] - [ 0.506329430000000, -2.738795220000000, -0.068866050000000 ] - [ -0.063534620000000, -0.177900280000000, -3.056962980000001 ]- # 13 (Nd) - [ 4.163376690000000, 0.110144870000000, 0.025286650000000 ] - [ 0.188493480000000, 5.000661130000000, -0.084825330000000 ] - [ 0.134876630000000, -0.324736630000000, 4.059024780000000 ]- # 14 (Nd) - [ 4.163376690000000, -0.110144870000000, 0.025286650000000 ] - [ -0.188493480000000, 5.000661130000000, 0.084825330000000 ] - [ 0.134876630000000, 0.324736630000000, 4.059024780000000 ]- # 15 (Nd) - [ 4.163376690000000, 0.110144870000000, 0.025286650000000 ] - [ 0.188493480000000, 5.000661130000000, -0.084825330000000 ] - [ 0.134876630000000, -0.324736630000000, 4.059024780000000 ]- # 16 (Nd) - [ 4.163376690000000, -0.110144870000000, 0.025286650000000 ] - [ -0.188493480000000, 5.000661130000000, 0.084825330000000 ] - [ 0.134876630000000, 0.324736630000000, 4.059024780000000 ]dielectric_constant: - [ 12.158646729999999, 0.000000000000000, 1.820434060000000 ] - [ 0.000000000000000, 15.168719899999999, 0.000000000000000 ] - 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