# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db3ec22b-974c-4bea-ae22-7020b2d6e72b/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 SmCuSe2 / P2_1/c (14) / materials id 11793](https://mdr.nims.go.jp/datasets/9ce43990-66ac-4fa2-a946-12b1dbeb33ac) ## 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: - [ 6.516227270000000, 0.000000000000000, 0.010239300000000 ] # a - [ 0.000000000000000, 7.330047300000000, 0.000000000000000 ] # b - [ -0.757196960000000, 0.000000000000000, 7.006975560000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.063203930000000, 0.162538780000000, 0.045313580000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.936796070000000, 0.837461220000000, 0.954686420000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.063203930000000, 0.337461220000000, 0.545313580000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.936796070000000, 0.662538780000000, 0.454686420000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.418961310000000, 0.278403250000000, 0.501589220000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.418961310000000, 0.221596750000000, 0.001589220000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.581038690000000, 0.778403250000000, 0.998410780000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.581038690000000, 0.721596750000000, 0.498410780000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.894340180000000, 0.392779280000000, 0.220644420000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.105659820000000, 0.892779280000000, 0.279355580000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.105659820000000, 0.607220720000000, 0.779355580000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.894340180000000, 0.107220720000000, 0.720644420000000 ] mass: 78.960000 - symbol: Sm # 13 coordinates: [ 0.693255650000000, 0.455660570000000, 0.800659080000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.306744350000000, 0.955660570000000, 0.699340920000000 ] mass: 150.360000 - symbol: Sm # 15 coordinates: [ 0.306744350000000, 0.544339430000000, 0.199340920000000 ] mass: 150.360000 - symbol: Sm # 16 coordinates: [ 0.693255650000000, 0.044339430000000, 0.300659080000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.153436978436423, 0.000000000000000, 0.016580907501217 ] # a* - [ 0.000000000000000, 0.136424767681922, 0.000000000000000 ] # b* - [ -0.000224217601425, 0.000000000000000, 0.142690696514121 ] # c*unit_cell: lattice: - [ 6.516227270000000, 0.000000000000000, 0.010239300000000 ] # a - [ 0.000000000000000, 7.330047300000000, 0.000000000000000 ] # b - [ -0.757196960000000, 0.000000000000000, 7.006975560000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.063203930000000, 0.162538780000000, 0.045313580000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.936796070000000, 0.837461220000000, 0.954686420000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.063203930000000, 0.337461220000000, 0.545313580000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.936796070000000, 0.662538780000000, 0.454686420000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.418961310000000, 0.278403250000000, 0.501589220000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.418961310000000, 0.221596750000000, 0.001589220000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.581038690000000, 0.778403250000000, 0.998410780000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.581038690000000, 0.721596750000000, 0.498410780000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.894340180000000, 0.392779280000000, 0.220644420000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.105659820000000, 0.892779280000000, 0.279355580000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.105659820000000, 0.607220720000000, 0.779355580000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.894340180000000, 0.107220720000000, 0.720644420000000 ] mass: 78.960000 reduced_to: 12 - symbol: Sm # 13 coordinates: [ 0.693255650000000, 0.455660570000000, 0.800659080000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.306744350000000, 0.955660570000000, 0.699340920000000 ] mass: 150.360000 reduced_to: 14 - symbol: Sm # 15 coordinates: [ 0.306744350000000, 0.544339430000000, 0.199340920000000 ] mass: 150.360000 reduced_to: 15 - symbol: Sm # 16 coordinates: [ 0.693255650000000, 0.044339430000000, 0.300659080000000 ] mass: 150.360000 reduced_to: 16supercell: lattice: - [ 13.032454540000000, 0.000000000000000, 0.020478600000000 ] # a - [ 0.000000000000000, 14.660094600000001, 0.000000000000000 ] # b - [ -1.514393920000000, 0.000000000000000, 14.013951120000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.031601965000000, 0.081269390000000, 0.022656790000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.531601965000000, 0.081269390000000, 0.022656790000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.031601965000000, 0.581269390000000, 0.022656790000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.531601965000000, 0.581269390000000, 0.022656790000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.031601965000000, 0.081269390000000, 0.522656790000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.531601965000000, 0.081269390000000, 0.522656790000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.031601965000000, 0.581269390000000, 0.522656790000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.531601965000000, 0.581269390000000, 0.522656790000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.468398035000000, 0.418730610000000, 0.477343210000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.968398035000000, 0.418730610000000, 0.477343210000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.468398035000000, 0.918730610000000, 0.477343210000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.968398035000000, 0.918730610000000, 0.477343210000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.468398035000000, 0.418730610000000, 0.977343210000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.968398035000000, 0.418730610000000, 0.977343210000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.468398035000000, 0.918730610000000, 0.977343210000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.968398035000000, 0.918730610000000, 0.977343210000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.031601965000000, 0.168730610000000, 0.272656790000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.531601965000000, 0.168730610000000, 0.272656790000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.031601965000000, 0.668730610000000, 0.272656790000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.531601965000000, 0.668730610000000, 0.272656790000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.031601965000000, 0.168730610000000, 0.772656790000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.531601965000000, 0.168730610000000, 0.772656790000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.031601965000000, 0.668730610000000, 0.772656790000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.531601965000000, 0.668730610000000, 0.772656790000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 25 coordinates: [ 0.468398035000000, 0.331269390000000, 0.227343210000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.968398035000000, 0.331269390000000, 0.227343210000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.468398035000000, 0.831269390000000, 0.227343210000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.968398035000000, 0.831269390000000, 0.227343210000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.468398035000000, 0.331269390000000, 0.727343210000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.968398035000000, 0.331269390000000, 0.727343210000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.468398035000000, 0.831269390000000, 0.727343210000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.968398035000000, 0.831269390000000, 0.727343210000000 ] mass: 63.546000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.209480655000000, 0.139201625000000, 0.250794610000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.709480655000000, 0.139201625000000, 0.250794610000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.209480655000000, 0.639201625000000, 0.250794610000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.709480655000000, 0.639201625000000, 0.250794610000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.209480655000000, 0.139201625000000, 0.750794610000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.709480655000000, 0.139201625000000, 0.750794610000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.209480655000000, 0.639201625000000, 0.750794610000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.709480655000000, 0.639201625000000, 0.750794610000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.209480655000000, 0.110798375000000, 0.000794610000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.709480655000000, 0.110798375000000, 0.000794610000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.209480655000000, 0.610798375000000, 0.000794610000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.709480655000000, 0.610798375000000, 0.000794610000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.209480655000000, 0.110798375000000, 0.500794610000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.709480655000000, 0.110798375000000, 0.500794610000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.209480655000000, 0.610798375000000, 0.500794610000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.709480655000000, 0.610798375000000, 0.500794610000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.290519345000000, 0.389201625000000, 0.499205390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.790519345000000, 0.389201625000000, 0.499205390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.290519345000000, 0.889201625000000, 0.499205390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.790519345000000, 0.889201625000000, 0.499205390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.290519345000000, 0.389201625000000, 0.999205390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.790519345000000, 0.389201625000000, 0.999205390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.290519345000000, 0.889201625000000, 0.999205390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.790519345000000, 0.889201625000000, 0.999205390000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.290519345000000, 0.360798375000000, 0.249205390000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.790519345000000, 0.360798375000000, 0.249205390000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.290519345000000, 0.860798375000000, 0.249205390000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.790519345000000, 0.860798375000000, 0.249205390000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.290519345000000, 0.360798375000000, 0.749205390000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.790519345000000, 0.360798375000000, 0.749205390000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.290519345000000, 0.860798375000000, 0.749205390000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.790519345000000, 0.860798375000000, 0.749205390000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.447170090000000, 0.196389640000000, 0.110322210000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.947170090000000, 0.196389640000000, 0.110322210000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.447170090000000, 0.696389640000000, 0.110322210000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.947170090000000, 0.696389640000000, 0.110322210000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.447170090000000, 0.196389640000000, 0.610322210000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.947170090000000, 0.196389640000000, 0.610322210000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.447170090000000, 0.696389640000000, 0.610322210000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.947170090000000, 0.696389640000000, 0.610322210000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.052829910000000, 0.446389640000000, 0.139677790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.552829910000000, 0.446389640000000, 0.139677790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.052829910000000, 0.946389640000000, 0.139677790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.552829910000000, 0.946389640000000, 0.139677790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.052829910000000, 0.446389640000000, 0.639677790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.552829910000000, 0.446389640000000, 0.639677790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.052829910000000, 0.946389640000000, 0.639677790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.552829910000000, 0.946389640000000, 0.639677790000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.052829910000000, 0.303610360000000, 0.389677790000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.552829910000000, 0.303610360000000, 0.389677790000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.052829910000000, 0.803610360000000, 0.389677790000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.552829910000000, 0.803610360000000, 0.389677790000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.052829910000000, 0.303610360000000, 0.889677790000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.552829910000000, 0.303610360000000, 0.889677790000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.052829910000000, 0.803610360000000, 0.889677790000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.552829910000000, 0.803610360000000, 0.889677790000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.447170090000000, 0.053610360000000, 0.360322210000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.947170090000000, 0.053610360000000, 0.360322210000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.447170090000000, 0.553610360000000, 0.360322210000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.947170090000000, 0.553610360000000, 0.360322210000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.447170090000000, 0.053610360000000, 0.860322210000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.947170090000000, 0.053610360000000, 0.860322210000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.447170090000000, 0.553610360000000, 0.860322210000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.947170090000000, 0.553610360000000, 0.860322210000000 ] mass: 78.960000 reduced_to: 89 - symbol: Sm # 97 coordinates: [ 0.346627825000000, 0.227830285000000, 0.400329540000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 98 coordinates: [ 0.846627825000000, 0.227830285000000, 0.400329540000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 99 coordinates: [ 0.346627825000000, 0.727830285000000, 0.400329540000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 100 coordinates: [ 0.846627825000000, 0.727830285000000, 0.400329540000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 101 coordinates: [ 0.346627825000000, 0.227830285000000, 0.900329540000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 102 coordinates: [ 0.846627825000000, 0.227830285000000, 0.900329540000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 103 coordinates: [ 0.346627825000000, 0.727830285000000, 0.900329540000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 104 coordinates: [ 0.846627825000000, 0.727830285000000, 0.900329540000000 ] mass: 150.360000 reduced_to: 97 - symbol: Sm # 105 coordinates: [ 0.153372175000000, 0.477830285000000, 0.349670460000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 106 coordinates: [ 0.653372175000000, 0.477830285000000, 0.349670460000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 107 coordinates: [ 0.153372175000000, 0.977830285000000, 0.349670460000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 108 coordinates: [ 0.653372175000000, 0.977830285000000, 0.349670460000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 109 coordinates: [ 0.153372175000000, 0.477830285000000, 0.849670460000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 110 coordinates: [ 0.653372175000000, 0.477830285000000, 0.849670460000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 111 coordinates: [ 0.153372175000000, 0.977830285000000, 0.849670460000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 112 coordinates: [ 0.653372175000000, 0.977830285000000, 0.849670460000000 ] mass: 150.360000 reduced_to: 105 - symbol: Sm # 113 coordinates: [ 0.153372175000000, 0.272169715000000, 0.099670460000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 114 coordinates: [ 0.653372175000000, 0.272169715000000, 0.099670460000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 115 coordinates: [ 0.153372175000000, 0.772169715000000, 0.099670460000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 116 coordinates: [ 0.653372175000000, 0.772169715000000, 0.099670460000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 117 coordinates: [ 0.153372175000000, 0.272169715000000, 0.599670460000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 118 coordinates: [ 0.653372175000000, 0.272169715000000, 0.599670460000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 119 coordinates: [ 0.153372175000000, 0.772169715000000, 0.599670460000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 120 coordinates: [ 0.653372175000000, 0.772169715000000, 0.599670460000000 ] mass: 150.360000 reduced_to: 113 - symbol: Sm # 121 coordinates: [ 0.346627825000000, 0.022169715000000, 0.150329540000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 122 coordinates: [ 0.846627825000000, 0.022169715000000, 0.150329540000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 123 coordinates: [ 0.346627825000000, 0.522169715000000, 0.150329540000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 124 coordinates: [ 0.846627825000000, 0.522169715000000, 0.150329540000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 125 coordinates: [ 0.346627825000000, 0.022169715000000, 0.650329540000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 126 coordinates: [ 0.846627825000000, 0.022169715000000, 0.650329540000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 127 coordinates: [ 0.346627825000000, 0.522169715000000, 0.650329540000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 128 coordinates: [ 0.846627825000000, 0.522169715000000, 0.650329540000000 ] mass: 150.360000 reduced_to: 121born_effective_charge:- # 1 (Cu) - [ 0.539740860000000, -0.081730360000000, 0.179751510000000 ] - [ -0.082565730000000, 0.862269120000000, -0.209370600000000 ] - [ 0.071973710000000, -0.195159180000000, 1.153290860000000 ]- # 2 (Cu) - [ 0.539740860000000, -0.081730360000000, 0.179751510000000 ] - [ -0.082565730000000, 0.862269120000000, -0.209370600000000 ] - [ 0.071973710000000, -0.195159180000000, 1.153290860000000 ]- # 3 (Cu) - [ 0.539740860000000, 0.081730360000000, 0.179751510000000 ] - [ 0.082565730000000, 0.862269120000000, 0.209370600000000 ] - [ 0.071973710000000, 0.195159180000000, 1.153290860000000 ]- # 4 (Cu) - [ 0.539740860000000, 0.081730360000000, 0.179751510000000 ] - [ 0.082565730000000, 0.862269120000000, 0.209370600000000 ] - [ 0.071973710000000, 0.195159180000000, 1.153290860000000 ]- # 5 (Se) - [ -2.471214330000000, 0.157590820000000, 0.297493750000000 ] - [ 0.146849580000000, -3.120134460000000, 0.242353270000000 ] - [ -0.132873940000000, 0.323250300000000, -2.165230280000000 ]- # 6 (Se) - [ -2.471214330000000, -0.157590820000000, 0.297493750000000 ] - [ -0.146849580000000, -3.120134460000000, -0.242353270000000 ] - [ -0.132873940000000, -0.323250300000000, -2.165230280000000 ]- # 7 (Se) - [ -2.471214330000000, -0.157590820000000, 0.297493750000000 ] - [ -0.146849580000000, -3.120134460000000, -0.242353270000000 ] - [ -0.132873940000000, -0.323250300000000, -2.165230280000000 ]- # 8 (Se) - [ -2.471214330000000, 0.157590820000000, 0.297493750000000 ] - [ 0.146849580000000, -3.120134460000000, 0.242353270000000 ] - [ -0.132873940000000, 0.323250300000000, -2.165230280000000 ]- # 9 (Se) - [ -2.191628680000000, -0.453167860000000, -0.504874460000000 ] - [ -0.510321260000000, -2.664057520000000, 0.087183980000000 ] - [ -0.072401640000000, 0.195519100000000, -3.035734190000000 ]- # 10 (Se) - [ -2.191628680000000, 0.453167860000000, -0.504874460000000 ] - [ 0.510321260000000, -2.664057520000000, -0.087183980000000 ] - [ -0.072401640000000, -0.195519100000000, -3.035734190000000 ]- # 11 (Se) - [ -2.191628680000000, -0.453167860000000, -0.504874460000000 ] - [ -0.510321260000000, -2.664057520000000, 0.087183980000000 ] - [ -0.072401640000000, 0.195519100000000, -3.035734190000000 ]- # 12 (Se) - [ -2.191628680000000, 0.453167860000000, -0.504874460000000 ] - [ 0.510321260000000, -2.664057520000000, -0.087183980000000 ] - [ -0.072401640000000, -0.195519100000000, -3.035734190000000 ]- # 13 (Sm) - [ 4.123102150000000, 0.125158920000000, 0.027629200000000 ] - [ 0.164345910000000, 4.921922870000000, -0.079408400000000 ] - [ 0.133301880000000, -0.321194850000000, 4.047673610000000 ]- # 14 (Sm) - [ 4.123102150000000, -0.125158920000000, 0.027629200000000 ] - [ -0.164345910000000, 4.921922870000000, 0.079408400000000 ] - [ 0.133301880000000, 0.321194850000000, 4.047673610000000 ]- # 15 (Sm) - [ 4.123102150000000, 0.125158920000000, 0.027629200000000 ] - [ 0.164345910000000, 4.921922870000000, -0.079408400000000 ] - [ 0.133301880000000, -0.321194850000000, 4.047673610000000 ]- # 16 (Sm) - [ 4.123102150000000, -0.125158920000000, 0.027629200000000 ] - [ -0.164345910000000, 4.921922870000000, 0.079408400000000 ] - [ 0.133301880000000, 0.321194850000000, 4.047673610000000 ]dielectric_constant: - [ 12.135640190000000, 0.000000000000000, 1.753964920000000 ] - [ 0.000000000000000, 14.943862429999999, 0.000000000000000 ] - [ 1.753956730000000, 0.000000000000000, 15.217498450000001 ]displacements:- atom: 1 displacement: [ 0.0099999876542554, 0.0000000000000000, 0.0000157135209295 ] forces: - [ -0.0494968300000000, 0.0022078000000000, 0.0081089800000000 ] - [ 0.0009581800000000, 0.0026377600000000, 0.0024632500000000 ] - [ 0.0010155600000000, 0.0026310300000000, 0.0024947800000000 ] - [ 0.0009875600000000, 0.0027041500000000, 0.0024287200000000 ] - [ 0.0009859700000000, 0.0026874800000000, 0.0025032200000000 ] - [ 0.0010279900000000, 0.0027157000000000, 0.0024566100000000 ] - [ 0.0009598300000000, 0.0027220200000000, 0.0024217300000000 ] - [ 0.0009895300000000, 0.0027272800000000, 0.0024306000000000 ] - [ -0.0010126900000000, -0.0026982500000000, -0.0024434900000000 ] - [ -0.0009093200000000, -0.0027054600000000, -0.0024288400000000 ] - [ -0.0010001300000000, -0.0027228700000000, -0.0024187700000000 ] - [ -0.0009251400000000, -0.0026574900000000, -0.0024191800000000 ] - [ -0.0010108300000000, -0.0027126000000000, -0.0024428900000000 ] - 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