# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/92996b39-559c-493b-9e6d-20c9881c32a4/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 CrSbSe3 / Pnma (62) / materials id 15236](https://mdr.nims.go.jp/datasets/059f5423-346b-4c4f-942c-f62463733510)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.262270180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.604342040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.047200020000000 ] # c  points:  - symbol: Cr # 1    coordinates: [  0.607746680000000,  0.750000000000000,  0.037738940000000 ]    mass: 51.996100  - symbol: Cr # 2    coordinates: [  0.392253320000000,  0.250000000000000,  0.962261060000000 ]    mass: 51.996100  - symbol: Cr # 3    coordinates: [  0.107746680000000,  0.750000000000000,  0.462261060000000 ]    mass: 51.996100  - symbol: Cr # 4    coordinates: [  0.892253320000000,  0.250000000000000,  0.537738940000000 ]    mass: 51.996100  - symbol: Se # 5    coordinates: [  0.685656230000000,  0.750000000000000,  0.491530630000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.314343770000000,  0.250000000000000,  0.508469370000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.185656230000000,  0.750000000000000,  0.008469370000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.814343770000000,  0.250000000000000,  0.991530630000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.735136120000000,  0.250000000000000,  0.694985370000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.264863880000000,  0.750000000000000,  0.305014630000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.235136120000000,  0.250000000000000,  0.805014630000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.764863880000000,  0.750000000000000,  0.194985370000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.027511880000000,  0.750000000000000,  0.620228400000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.972488120000000,  0.250000000000000,  0.379771600000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.527511880000000,  0.750000000000000,  0.879771600000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.472488120000000,  0.250000000000000,  0.120228400000000 ]    mass: 78.960000  - symbol: Sb # 17    coordinates: [  0.991443190000000,  0.250000000000000,  0.151812520000000 ]    mass: 121.760000  - symbol: Sb # 18    coordinates: [  0.008556810000000,  0.750000000000000,  0.848187480000000 ]    mass: 121.760000  - symbol: Sb # 19    coordinates: [  0.491443190000000,  0.250000000000000,  0.348187480000000 ]    mass: 121.760000  - symbol: Sb # 20    coordinates: [  0.508556810000000,  0.750000000000000,  0.651812520000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.121032110813883,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.277443147432256,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.071188564167680 ] # c*unit_cell:  lattice:  - [     8.262270180000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -0.000000000000000,     3.604342040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.047200020000000 ] # c  points:  - symbol: Cr # 1    coordinates: [  0.607746680000000,  0.750000000000000,  0.037738940000000 ]    mass: 51.996100    reduced_to: 1  - symbol: Cr # 2    coordinates: [  0.392253320000000,  0.250000000000000,  0.962261060000000 ]    mass: 51.996100    reduced_to: 2  - symbol: Cr # 3    coordinates: [  0.107746680000000,  0.750000000000000,  0.462261060000000 ]    mass: 51.996100    reduced_to: 3  - symbol: Cr # 4    coordinates: [  0.892253320000000,  0.250000000000000,  0.537738940000000 ]    mass: 51.996100    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.685656230000000,  0.750000000000000,  0.491530630000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.314343770000000,  0.250000000000000,  0.508469370000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.185656230000000,  0.750000000000000,  0.008469370000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.814343770000000,  0.250000000000000,  0.991530630000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.735136120000000,  0.250000000000000,  0.694985370000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.264863880000000,  0.750000000000000,  0.305014630000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.235136120000000,  0.250000000000000,  0.805014630000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.764863880000000,  0.750000000000000,  0.194985370000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.027511880000000,  0.750000000000000,  0.620228400000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.972488120000000,  0.250000000000000,  0.379771600000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.527511880000000,  0.750000000000000,  0.879771600000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.472488120000000,  0.250000000000000,  0.120228400000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.991443190000000,  0.250000000000000,  0.151812520000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.008556810000000,  0.750000000000000,  0.848187480000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.491443190000000,  0.250000000000000,  0.348187480000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.508556810000000,  0.750000000000000,  0.651812520000000 ]    mass: 121.760000    reduced_to: 20supercell:  lattice:  - [    16.524540360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.813026120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.047200020000000 ] # c  points:  - symbol: Cr # 1    coordinates: [  0.303873340000000,  0.250000000000000,  0.037738940000000 ]    mass: 51.996100    reduced_to: 1  - symbol: Cr # 2    coordinates: [  0.803873340000000,  0.250000000000000,  0.037738940000000 ]    mass: 51.996100    reduced_to: 1  - symbol: Cr # 3    coordinates: [  0.303873340000000,  0.583333333333333,  0.037738940000000 ]    mass: 51.996100    reduced_to: 1  - symbol: Cr # 4    coordinates: [  0.803873340000000,  0.583333333333333,  0.037738940000000 ]    mass: 51.996100    reduced_to: 1  - symbol: Cr # 5    coordinates: [  0.303873340000000,  0.916666666666667,  0.037738940000000 ]    mass: 51.996100    reduced_to: 1  - symbol: Cr # 6    coordinates: [  0.803873340000000,  0.916666666666667,  0.037738940000000 ]    mass: 51.996100    reduced_to: 1  - symbol: Cr # 7    coordinates: [  0.196126660000000,  0.083333333333333,  0.962261060000000 ]    mass: 51.996100    reduced_to: 7  - symbol: Cr # 8    coordinates: [  0.696126660000000,  0.083333333333333,  0.962261060000000 ]    mass: 51.996100    reduced_to: 7  - symbol: Cr # 9    coordinates: [  0.196126660000000,  0.416666666666667,  0.962261060000000 ]    mass: 51.996100    reduced_to: 7  - symbol: Cr # 10    coordinates: [  0.696126660000000,  0.416666666666667,  0.962261060000000 ]    mass: 51.996100    reduced_to: 7  - symbol: Cr # 11    coordinates: [  0.196126660000000,  0.750000000000000,  0.962261060000000 ]    mass: 51.996100    reduced_to: 7  - symbol: Cr # 12    coordinates: [  0.696126660000000,  0.750000000000000,  0.962261060000000 ]    mass: 51.996100    reduced_to: 7  - symbol: Cr # 13    coordinates: [  0.053873340000000,  0.250000000000000,  0.462261060000000 ]    mass: 51.996100    reduced_to: 13  - symbol: Cr # 14    coordinates: [  0.553873340000000,  0.250000000000000,  0.462261060000000 ]    mass: 51.996100    reduced_to: 13  - symbol: Cr # 15    coordinates: [  0.053873340000000,  0.583333333333333,  0.462261060000000 ]    mass: 51.996100    reduced_to: 13  - symbol: Cr # 16    coordinates: [  0.553873340000000,  0.583333333333333,  0.462261060000000 ]    mass: 51.996100    reduced_to: 13  - symbol: Cr # 17    coordinates: [  0.053873340000000,  0.916666666666667,  0.462261060000000 ]    mass: 51.996100    reduced_to: 13  - symbol: Cr # 18    coordinates: [  0.553873340000000,  0.916666666666667,  0.462261060000000 ]    mass: 51.996100    reduced_to: 13  - symbol: Cr # 19    coordinates: [  0.446126660000000,  0.083333333333333,  0.537738940000000 ]    mass: 51.996100    reduced_to: 19  - symbol: Cr # 20    coordinates: [  0.946126660000000,  0.083333333333333,  0.537738940000000 ]    mass: 51.996100    reduced_to: 19  - symbol: Cr # 21    coordinates: [  0.446126660000000,  0.416666666666667,  0.537738940000000 ]    mass: 51.996100    reduced_to: 19  - symbol: Cr # 22    coordinates: [  0.946126660000000,  0.416666666666667,  0.537738940000000 ]    mass: 51.996100    reduced_to: 19  - symbol: Cr # 23    coordinates: [  0.446126660000000,  0.750000000000000,  0.537738940000000 ]    mass: 51.996100    reduced_to: 19  - symbol: Cr # 24    coordinates: [  0.946126660000000,  0.750000000000000,  0.537738940000000 ]    mass: 51.996100    reduced_to: 19  - symbol: Se # 25    coordinates: [  0.342828115000000,  0.250000000000000,  0.491530630000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.842828115000000,  0.250000000000000,  0.491530630000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.342828115000000,  0.583333333333333,  0.491530630000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 28    coordinates: [  0.842828115000000,  0.583333333333333,  0.491530630000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 29    coordinates: [  0.342828115000000,  0.916666666666667,  0.491530630000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 30    coordinates: [  0.842828115000000,  0.916666666666667,  0.491530630000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 31    coordinates: [  0.157171885000000,  0.083333333333333,  0.508469370000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.657171885000000,  0.083333333333333,  0.508469370000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.157171885000000,  0.416666666666667,  0.508469370000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 34    coordinates: [  0.657171885000000,  0.416666666666667,  0.508469370000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 35    coordinates: [  0.157171885000000,  0.750000000000000,  0.508469370000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 36    coordinates: [  0.657171885000000,  0.750000000000000,  0.508469370000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 37    coordinates: [  0.092828115000000,  0.250000000000000,  0.008469370000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.592828115000000,  0.250000000000000,  0.008469370000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.092828115000000,  0.583333333333333,  0.008469370000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.592828115000000,  0.583333333333333,  0.008469370000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.092828115000000,  0.916666666666667,  0.008469370000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 42    coordinates: [  0.592828115000000,  0.916666666666667,  0.008469370000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 43    coordinates: [  0.407171885000000,  0.083333333333333,  0.991530630000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.907171885000000,  0.083333333333333,  0.991530630000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.407171885000000,  0.416666666666667,  0.991530630000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 46    coordinates: [  0.907171885000000,  0.416666666666667,  0.991530630000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 47    coordinates: [  0.407171885000000,  0.750000000000000,  0.991530630000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 48    coordinates: [  0.907171885000000,  0.750000000000000,  0.991530630000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 49    coordinates: [  0.367568060000000,  0.083333333333333,  0.694985370000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.867568060000000,  0.083333333333333,  0.694985370000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.367568060000000,  0.416666666666667,  0.694985370000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.867568060000000,  0.416666666666667,  0.694985370000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 53    coordinates: [  0.367568060000000,  0.750000000000000,  0.694985370000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 54    coordinates: [  0.867568060000000,  0.750000000000000,  0.694985370000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 55    coordinates: [  0.132431940000000,  0.250000000000000,  0.305014630000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.632431940000000,  0.250000000000000,  0.305014630000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.132431940000000,  0.583333333333333,  0.305014630000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 58    coordinates: [  0.632431940000000,  0.583333333333333,  0.305014630000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 59    coordinates: [  0.132431940000000,  0.916666666666667,  0.305014630000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 60    coordinates: [  0.632431940000000,  0.916666666666667,  0.305014630000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 61    coordinates: [  0.117568060000000,  0.083333333333333,  0.805014630000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.617568060000000,  0.083333333333333,  0.805014630000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 63    coordinates: [  0.117568060000000,  0.416666666666667,  0.805014630000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 64    coordinates: [  0.617568060000000,  0.416666666666667,  0.805014630000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 65    coordinates: [  0.117568060000000,  0.750000000000000,  0.805014630000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 66    coordinates: [  0.617568060000000,  0.750000000000000,  0.805014630000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 67    coordinates: [  0.382431940000000,  0.250000000000000,  0.194985370000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 68    coordinates: [  0.882431940000000,  0.250000000000000,  0.194985370000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 69    coordinates: [  0.382431940000000,  0.583333333333333,  0.194985370000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 70    coordinates: [  0.882431940000000,  0.583333333333333,  0.194985370000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 71    coordinates: [  0.382431940000000,  0.916666666666667,  0.194985370000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 72    coordinates: [  0.882431940000000,  0.916666666666667,  0.194985370000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 73    coordinates: [  0.013755940000000,  0.250000000000000,  0.620228400000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 74    coordinates: [  0.513755940000000,  0.250000000000000,  0.620228400000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 75    coordinates: [  0.013755940000000,  0.583333333333333,  0.620228400000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 76    coordinates: [  0.513755940000000,  0.583333333333333,  0.620228400000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 77    coordinates: [  0.013755940000000,  0.916666666666667,  0.620228400000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 78    coordinates: [  0.513755940000000,  0.916666666666667,  0.620228400000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 79    coordinates: [  0.486244060000000,  0.083333333333333,  0.379771600000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 80    coordinates: [  0.986244060000000,  0.083333333333333,  0.379771600000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 81    coordinates: [  0.486244060000000,  0.416666666666667,  0.379771600000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 82    coordinates: [  0.986244060000000,  0.416666666666667,  0.379771600000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 83    coordinates: [  0.486244060000000,  0.750000000000000,  0.379771600000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 84    coordinates: [  0.986244060000000,  0.750000000000000,  0.379771600000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 85    coordinates: [  0.263755940000000,  0.250000000000000,  0.879771600000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 86    coordinates: [  0.763755940000000,  0.250000000000000,  0.879771600000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 87    coordinates: [  0.263755940000000,  0.583333333333333,  0.879771600000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 88    coordinates: [  0.763755940000000,  0.583333333333333,  0.879771600000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 89    coordinates: [  0.263755940000000,  0.916666666666667,  0.879771600000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 90    coordinates: [  0.763755940000000,  0.916666666666667,  0.879771600000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 91    coordinates: [  0.236244060000000,  0.083333333333333,  0.120228400000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 92    coordinates: [  0.736244060000000,  0.083333333333333,  0.120228400000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 93    coordinates: [  0.236244060000000,  0.416666666666667,  0.120228400000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 94    coordinates: [  0.736244060000000,  0.416666666666667,  0.120228400000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 95    coordinates: [  0.236244060000000,  0.750000000000000,  0.120228400000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 96    coordinates: [  0.736244060000000,  0.750000000000000,  0.120228400000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Sb # 97    coordinates: [  0.495721595000000,  0.083333333333333,  0.151812520000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 98    coordinates: [  0.995721595000000,  0.083333333333333,  0.151812520000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 99    coordinates: [  0.495721595000000,  0.416666666666667,  0.151812520000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 100    coordinates: [  0.995721595000000,  0.416666666666667,  0.151812520000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 101    coordinates: [  0.495721595000000,  0.750000000000000,  0.151812520000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 102    coordinates: [  0.995721595000000,  0.750000000000000,  0.151812520000000 ]    mass: 121.760000    reduced_to: 97  - symbol: Sb # 103    coordinates: [  0.004278405000000,  0.250000000000000,  0.848187480000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 104    coordinates: [  0.504278405000000,  0.250000000000000,  0.848187480000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 105    coordinates: [  0.004278405000000,  0.583333333333333,  0.848187480000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 106    coordinates: [  0.504278405000000,  0.583333333333333,  0.848187480000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 107    coordinates: [  0.004278405000000,  0.916666666666667,  0.848187480000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 108    coordinates: [  0.504278405000000,  0.916666666666667,  0.848187480000000 ]    mass: 121.760000    reduced_to: 103  - symbol: Sb # 109    coordinates: [  0.245721595000000,  0.083333333333333,  0.348187480000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 110    coordinates: [  0.745721595000000,  0.083333333333333,  0.348187480000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 111    coordinates: [  0.245721595000000,  0.416666666666667,  0.348187480000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 112    coordinates: [  0.745721595000000,  0.416666666666667,  0.348187480000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 113    coordinates: [  0.245721595000000,  0.750000000000000,  0.348187480000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 114    coordinates: [  0.745721595000000,  0.750000000000000,  0.348187480000000 ]    mass: 121.760000    reduced_to: 109  - symbol: Sb # 115    coordinates: [  0.254278405000000,  0.250000000000000,  0.651812520000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 116    coordinates: [  0.754278405000000,  0.250000000000000,  0.651812520000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 117    coordinates: [  0.254278405000000,  0.583333333333333,  0.651812520000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 118    coordinates: [  0.754278405000000,  0.583333333333333,  0.651812520000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 119    coordinates: [  0.254278405000000,  0.916666666666667,  0.651812520000000 ]    mass: 121.760000    reduced_to: 115  - symbol: Sb # 120    coordinates: [  0.754278405000000,  0.916666666666667,  0.651812520000000 ]    mass: 121.760000    reduced_to: 115born_effective_charge:- # 1 (Cr)  - [ -1.527698170000000,  0.000000000000000, -0.946366470000000 ]  - [  0.000000000000000,  0.079022680000000,  0.000000000000000 ]  - [ -1.757472720000000,  0.000000000000000, -1.869525170000000 ]- # 2 (Cr)  - [ -1.527698170000000,  0.000000000000000, -0.946366470000000 ]  - [  0.000000000000000,  0.079022680000000,  0.000000000000000 ]  - [ -1.757472720000000,  0.000000000000000, -1.869525170000000 ]- # 3 (Cr)  - [ -1.527698170000000,  0.000000000000000,  0.946366470000000 ]  - [  0.000000000000000,  0.079022680000000,  0.000000000000000 ]  - [  1.757472720000000,  0.000000000000000, -1.869525170000000 ]- # 4 (Cr)  - [ -1.527698170000000,  0.000000000000000,  0.946366470000000 ]  - [  0.000000000000000,  0.079022680000000,  0.000000000000000 ]  - [  1.757472720000000,  0.000000000000000, -1.869525170000000 ]- # 5 (Se)  - [ -1.526312760000000,  0.000000000000000, -1.472532040000000 ]  - [  0.000000000000000, -3.193582310000000,  0.000000000000000 ]  - [  3.797923630000000,  0.000000000000000,  0.051054610000000 ]- # 6 (Se)  - [ -1.526312760000000,  0.000000000000000, -1.472532040000000 ]  - [  0.000000000000000, -3.193582310000001,  0.000000000000000 ]  - [  3.797923630000000,  0.000000000000000,  0.051054610000000 ]- # 7 (Se)  - [ -1.526312760000000,  0.000000000000000,  1.472532040000000 ]  - [  0.000000000000000, -3.193582310000001,  0.000000000000000 ]  - [ -3.797923630000000,  0.000000000000000,  0.051054610000000 ]- # 8 (Se)  - [ -1.526312760000000,  0.000000000000000,  1.472532040000000 ]  - [  0.000000000000000, -3.193582310000001,  0.000000000000000 ]  - [ -3.797923630000000,  0.000000000000000,  0.051054610000000 ]- # 9 (Se)  - [ -1.976050440000000,  0.000000000000000, -0.919335330000000 ]  - [  0.000000000000000, -1.905065750000000,  0.000000000000000 ]  - [  0.472045900000000,  0.000000000000000,  0.123759610000000 ]- # 10 (Se)  - [ -1.976050440000000,  0.000000000000000, -0.919335330000000 ]  - [  0.000000000000000, -1.905065750000000,  0.000000000000000 ]  - [  0.472045900000000,  0.000000000000000,  0.123759610000000 ]- # 11 (Se)  - [ -1.976050440000000,  0.000000000000000,  0.919335330000000 ]  - [  0.000000000000000, -1.905065750000000,  0.000000000000000 ]  - [ -0.472045900000000,  0.000000000000000,  0.123759610000000 ]- # 12 (Se)  - [ -1.976050440000000,  0.000000000000000,  0.919335330000000 ]  - [  0.000000000000000, -1.905065750000000,  0.000000000000000 ]  - [ -0.472045900000000,  0.000000000000000,  0.123759610000000 ]- # 13 (Se)  - [  1.013876770000000,  0.000000000000000, -0.009229360000000 ]  - [  0.000000000000000,  0.649723280000000,  0.000000000000000 ]  - [ -5.576124760000000,  0.000000000000000, -2.631297580000000 ]- # 14 (Se)  - [  1.013876770000000,  0.000000000000000, -0.009229360000000 ]  - [  0.000000000000000,  0.649723280000000,  0.000000000000000 ]  - [ -5.576124760000000,  0.000000000000000, -2.631297580000000 ]- # 15 (Se)  - [  1.013876770000000,  0.000000000000000,  0.009229360000000 ]  - [  0.000000000000000,  0.649723280000000,  0.000000000000000 ]  - [  5.576124760000000,  0.000000000000000, -2.631297580000000 ]- # 16 (Se)  - [  1.013876770000000,  0.000000000000000,  0.009229360000000 ]  - [  0.000000000000000,  0.649723280000000,  0.000000000000000 ]  - [  5.576124760000000,  0.000000000000000, -2.631297580000000 ]- # 17 (Sb)  - [  4.016184610000000,  0.000000000000000, -0.459534860000000 ]  - [  0.000000000000000,  4.369902100000000,  0.000000000000000 ]  - [ -0.265230040000000,  0.000000000000000,  4.326008530000000 ]- # 18 (Sb)  - [  4.016184610000000,  0.000000000000000, -0.459534860000000 ]  - [  0.000000000000000,  4.369902100000000,  0.000000000000000 ]  - [ -0.265230040000000,  0.000000000000000,  4.326008530000000 ]- # 19 (Sb)  - [  4.016184610000000,  0.000000000000000,  0.459534860000000 ]  - [  0.000000000000000,  4.369902100000000,  0.000000000000000 ]  - [  0.265230040000000,  0.000000000000000,  4.326008530000000 ]- # 20 (Sb)  - [  4.016184610000000,  0.000000000000000,  0.459534860000000 ]  - [  0.000000000000000,  4.369902100000000,  0.000000000000000 ]  - [  0.265230040000000,  0.000000000000000,  4.326008530000000 ]dielectric_constant:  - [ 32.129210039999997,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 37.991518610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 139.317840009999998 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1132000500000000,  0.0000000000000000, -0.0131793900000000 ]  - [  -0.0010908700000000,  0.0000000000000000, -0.0006665400000000 ]  - [  -0.0048452600000000, -0.0016294700000000,  0.0017473000000000 ]  - [  -0.0003745300000000, -0.0005301300000000, -0.0004019700000000 ]  - [  -0.0048452600000000,  0.0016294700000000,  0.0017473000000000 ]  - [  -0.0003745300000000,  0.0005301300000000, -0.0004019700000000 ]  - [   0.0130827100000000, -0.0024411500000000,  0.0039605800000000 ]  - [   0.0002489400000000, -0.0012026100000000,  0.0007305100000000 ]  - [   0.0130827100000000,  0.0024411500000000,  0.0039605800000000 ]  - [   0.0002489400000000,  0.0012026100000000,  0.0007305100000000 ]  - [   0.0008483400000000,  0.0000000000000000, -0.0002943100000000 ]  - [  -0.0008922000000000,  0.0000000000000000,  0.0004487400000000 ]  - [  -0.0001956900000000,  0.0000000000000000,  0.0008855200000000 ]  - [  -0.0001892900000000,  0.0000000000000000,  0.0008619700000000 ]  - [   0.0001127100000000,  0.0005298200000000,  0.0000108000000000 ]  - [   0.0001131700000000,  0.0010478900000000,  0.0003580600000000 ]  - [   0.0001127100000000, -0.0005298200000000,  0.0000108000000000 ]  - [   0.0001131700000000, -0.0010478900000000,  0.0003580600000000 ]  - [   0.0007385200000000,  0.0008603700000000, -0.0008439200000000 ]  - [   0.0005284300000000,  0.0006581000000000, -0.0002226300000000 ]  - [   0.0007385200000000, -0.0008603700000000, -0.0008439200000000 ]  - [   0.0005284300000000, -0.0006581000000000, -0.0002226300000000 ]  - 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[   0.0002524900000000,  0.0000000000000000,  0.0003528200000000 ]  - [  -0.0004653600000000,  0.0000000000000000,  0.0003116100000000 ]  - [  -0.0006096700000000,  0.0000000000000000,  0.0030758900000000 ]  - [  -0.0000807100000000,  0.0000000000000000, -0.0001211200000000 ]  - [  -0.0001496500000000, -0.0001738300000000, -0.0001824500000000 ]  - [  -0.0000544300000000,  0.0001127000000000, -0.0002381000000000 ]  - [  -0.0001496500000000,  0.0001738300000000, -0.0001824500000000 ]  - [  -0.0000544300000000, -0.0001127000000000, -0.0002381000000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1128768100000000,  0.0000000000000000,  0.0118791000000000 ]  - [   0.0005663800000000,  0.0000000000000000, -0.0001472700000000 ]  - [   0.0043184400000000,  0.0015320000000000, -0.0025024500000000 ]  - [  -0.0001266500000000,  0.0005495500000000, -0.0004218900000000 ]  - [   0.0043184400000000, -0.0015320000000000, -0.0025024500000000 ]  - [  -0.0001266500000000, -0.0005495500000000, -0.0004218900000000 ]  - [  -0.0128149600000000,  0.0020734700000000, -0.0031935500000000 ]  - [   0.0002083400000000,  0.0012150900000000,  0.0000703000000000 ]  - [  -0.0128149600000000, -0.0020734700000000, -0.0031935500000000 ]  - [   0.0002083400000000, -0.0012150900000000,  0.0000703000000000 ]  - [  -0.0003726100000000,  0.0000000000000000,  0.0010812700000000 ]  - [   0.0014126200000000,  0.0000000000000000,  0.0003149800000000 ]  - [  -0.0003860600000000,  0.0000000000000000, -0.0000834200000000 ]  - [  -0.0003513200000000,  0.0000000000000000, -0.0000481900000000 ]  - [  -0.0006544200000000, -0.0004617800000000,  0.0008218900000000 ]  - [  -0.0006365600000000, -0.0009873900000000,  0.0004900000000000 ]  - [  -0.0006544200000000,  0.0004617800000000,  0.0008218900000000 ]  - [  -0.0006365600000000,  0.0009873900000000,  0.0004900000000000 ]  - [  -0.0002296700000000, -0.0008081100000000,  0.0000303600000000 ]  - [   0.0000300400000000, -0.0005985300000000, -0.0006273200000000 ]  - 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