# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb94e068-d18c-4c52-9496-f7b9f76cb4f1/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 TlPt2Se3 / P-3m1 (164) / materials id 541487](https://mdr.nims.go.jp/datasets/2f9c3fa4-9684-49c9-80ec-02090e8e6ea5)

## 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: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     7.478480870000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.739240440000000,     6.476554420000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.456538790000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.349570380000000 ]    mass: 204.383300  - symbol: Tl # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.650429620000000 ]    mass: 204.383300  - symbol: Pt # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Se # 7    coordinates: [  0.169496540000000,  0.830503460000000,  0.772904190000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.169496540000000,  0.338993080000000,  0.772904190000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.661006920000000,  0.830503460000000,  0.772904190000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.338993080000000,  0.169496540000000,  0.227095810000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.830503460000000,  0.661006920000000,  0.227095810000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.830503460000000,  0.169496540000000,  0.227095810000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.133716996457330,     0.077201543945119,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.154403087683775,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.183266359589098 ] # c*unit_cell:  lattice:  - [     7.478480870000000,    -0.000000000000000,    -0.000000000000000 ] # a  - [    -3.739240440000000,     6.476554420000000,     0.000000000000000 ] # b  - [     0.000000000000000,    -0.000000000000000,     5.456538790000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.349570380000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.650429620000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Pt # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 3  - symbol: Pt # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 4  - symbol: Pt # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 5  - symbol: Pt # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.169496540000000,  0.830503460000000,  0.772904190000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.169496540000000,  0.338993080000000,  0.772904190000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.661006920000000,  0.830503460000000,  0.772904190000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.338993080000000,  0.169496540000000,  0.227095810000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.830503460000000,  0.661006920000000,  0.227095810000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.830503460000000,  0.169496540000000,  0.227095810000000 ]    mass: 78.960000    reduced_to: 12supercell:  lattice:  - [    14.956961740000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.478480880000000,    12.953108840000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.369616369999999 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.116523460000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.116523460000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.116523460000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.116523460000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.449856793333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.449856793333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.449856793333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.449856793333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 9    coordinates: [  0.166666665000000,  0.333333335000000,  0.783190126666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 10    coordinates: [  0.666666665000000,  0.333333335000000,  0.783190126666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 11    coordinates: [  0.166666665000000,  0.833333335000000,  0.783190126666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 12    coordinates: [  0.666666665000000,  0.833333335000000,  0.783190126666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.216809873333333 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.216809873333333 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.216809873333333 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.216809873333333 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.550143206666667 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.550143206666667 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.550143206666667 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.550143206666667 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.883476540000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.883476540000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.883476540000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.883476540000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Pt # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 37    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 38    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 39    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 49  - symbol: Pt # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 49  - symbol: Pt # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 49  - symbol: Pt # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 49  - symbol: Pt # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 49  - symbol: Pt # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 49  - symbol: Pt # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 49  - symbol: Pt # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 49  - symbol: Pt # 57    coordinates: [  0.000000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 49  - symbol: Pt # 58    coordinates: [  0.500000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 49  - symbol: Pt # 59    coordinates: [  0.000000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 49  - symbol: Pt # 60    coordinates: [  0.500000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 49  - symbol: Pt # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 66    coordinates: [  0.750000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 67    coordinates: [  0.250000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 68    coordinates: [  0.750000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 61  - symbol: Pt # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 195.084000    reduced_to: 61  - symbol: Se # 73    coordinates: [  0.084748270000000,  0.415251730000000,  0.257634730000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 74    coordinates: [  0.584748270000000,  0.415251730000000,  0.257634730000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 75    coordinates: [  0.084748270000000,  0.915251730000000,  0.257634730000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 76    coordinates: [  0.584748270000000,  0.915251730000000,  0.257634730000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 77    coordinates: [  0.084748270000000,  0.415251730000000,  0.590968063333333 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 78    coordinates: [  0.584748270000000,  0.415251730000000,  0.590968063333333 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 79    coordinates: [  0.084748270000000,  0.915251730000000,  0.590968063333333 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 80    coordinates: [  0.584748270000000,  0.915251730000000,  0.590968063333333 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 81    coordinates: [  0.084748270000000,  0.415251730000000,  0.924301396666667 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 82    coordinates: [  0.584748270000000,  0.415251730000000,  0.924301396666667 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 83    coordinates: [  0.084748270000000,  0.915251730000000,  0.924301396666667 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 84    coordinates: [  0.584748270000000,  0.915251730000000,  0.924301396666667 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 85    coordinates: [  0.084748270000000,  0.169496540000000,  0.257634730000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 86    coordinates: [  0.584748270000000,  0.169496540000000,  0.257634730000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 87    coordinates: [  0.084748270000000,  0.669496540000000,  0.257634730000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 88    coordinates: [  0.584748270000000,  0.669496540000000,  0.257634730000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 89    coordinates: [  0.084748270000000,  0.169496540000000,  0.590968063333333 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 90    coordinates: [  0.584748270000000,  0.169496540000000,  0.590968063333333 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 91    coordinates: [  0.084748270000000,  0.669496540000000,  0.590968063333333 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 92    coordinates: [  0.584748270000000,  0.669496540000000,  0.590968063333333 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 93    coordinates: [  0.084748270000000,  0.169496540000000,  0.924301396666667 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 94    coordinates: [  0.584748270000000,  0.169496540000000,  0.924301396666667 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 95    coordinates: [  0.084748270000000,  0.669496540000000,  0.924301396666667 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 96    coordinates: [  0.584748270000000,  0.669496540000000,  0.924301396666667 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 97    coordinates: [  0.330503460000000,  0.415251730000000,  0.257634730000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 98    coordinates: [  0.830503460000000,  0.415251730000000,  0.257634730000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 99    coordinates: [  0.330503460000000,  0.915251730000000,  0.257634730000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 100    coordinates: [  0.830503460000000,  0.915251730000000,  0.257634730000000 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 101    coordinates: [  0.330503460000000,  0.415251730000000,  0.590968063333333 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 102    coordinates: [  0.830503460000000,  0.415251730000000,  0.590968063333333 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 103    coordinates: [  0.330503460000000,  0.915251730000000,  0.590968063333333 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 104    coordinates: [  0.830503460000000,  0.915251730000000,  0.590968063333333 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 105    coordinates: [  0.330503460000000,  0.415251730000000,  0.924301396666667 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 106    coordinates: [  0.830503460000000,  0.415251730000000,  0.924301396666667 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 107    coordinates: [  0.330503460000000,  0.915251730000000,  0.924301396666667 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 108    coordinates: [  0.830503460000000,  0.915251730000000,  0.924301396666667 ]    mass: 78.960000    reduced_to: 97  - symbol: Se # 109    coordinates: [  0.169496540000000,  0.084748270000000,  0.075698603333333 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 110    coordinates: [  0.669496540000000,  0.084748270000000,  0.075698603333333 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 111    coordinates: [  0.169496540000000,  0.584748270000000,  0.075698603333333 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 112    coordinates: [  0.669496540000000,  0.584748270000000,  0.075698603333333 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 113    coordinates: [  0.169496540000000,  0.084748270000000,  0.409031936666667 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 114    coordinates: [  0.669496540000000,  0.084748270000000,  0.409031936666667 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 115    coordinates: [  0.169496540000000,  0.584748270000000,  0.409031936666667 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 116    coordinates: [  0.669496540000000,  0.584748270000000,  0.409031936666667 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 117    coordinates: [  0.169496540000000,  0.084748270000000,  0.742365270000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 118    coordinates: [  0.669496540000000,  0.084748270000000,  0.742365270000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 119    coordinates: [  0.169496540000000,  0.584748270000000,  0.742365270000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 120    coordinates: [  0.669496540000000,  0.584748270000000,  0.742365270000000 ]    mass: 78.960000    reduced_to: 109  - symbol: Se # 121    coordinates: [  0.415251730000000,  0.330503460000000,  0.075698603333333 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 122    coordinates: [  0.915251730000000,  0.330503460000000,  0.075698603333333 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 123    coordinates: [  0.415251730000000,  0.830503460000000,  0.075698603333333 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 124    coordinates: [  0.915251730000000,  0.830503460000000,  0.075698603333333 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 125    coordinates: [  0.415251730000000,  0.330503460000000,  0.409031936666667 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 126    coordinates: [  0.915251730000000,  0.330503460000000,  0.409031936666667 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 127    coordinates: [  0.415251730000000,  0.830503460000000,  0.409031936666667 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 128    coordinates: [  0.915251730000000,  0.830503460000000,  0.409031936666667 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 129    coordinates: [  0.415251730000000,  0.330503460000000,  0.742365270000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 130    coordinates: [  0.915251730000000,  0.330503460000000,  0.742365270000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 131    coordinates: [  0.415251730000000,  0.830503460000000,  0.742365270000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 132    coordinates: [  0.915251730000000,  0.830503460000000,  0.742365270000000 ]    mass: 78.960000    reduced_to: 121  - symbol: Se # 133    coordinates: [  0.415251730000000,  0.084748270000000,  0.075698603333333 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 134    coordinates: [  0.915251730000000,  0.084748270000000,  0.075698603333333 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 135    coordinates: [  0.415251730000000,  0.584748270000000,  0.075698603333333 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 136    coordinates: [  0.915251730000000,  0.584748270000000,  0.075698603333333 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 137    coordinates: [  0.415251730000000,  0.084748270000000,  0.409031936666667 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 138    coordinates: [  0.915251730000000,  0.084748270000000,  0.409031936666667 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 139    coordinates: [  0.415251730000000,  0.584748270000000,  0.409031936666667 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 140    coordinates: [  0.915251730000000,  0.584748270000000,  0.409031936666667 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 141    coordinates: [  0.415251730000000,  0.084748270000000,  0.742365270000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 142    coordinates: [  0.915251730000000,  0.084748270000000,  0.742365270000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 143    coordinates: [  0.415251730000000,  0.584748270000000,  0.742365270000000 ]    mass: 78.960000    reduced_to: 133  - symbol: Se # 144    coordinates: [  0.915251730000000,  0.584748270000000,  0.742365270000000 ]    mass: 78.960000    reduced_to: 133born_effective_charge:- # 1 (Tl)  - [  2.539797660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.539797660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.390171890000000 ]- # 2 (Tl)  - [  2.539797660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.539797660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.390171890000000 ]- # 3 (Pt)  - [  2.859266960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.859266960000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.296951520000000 ]- # 4 (Pt)  - [  0.537287830000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.585834650000000,  1.605579350000000 ]  - [ -0.000000000000000,  1.324452720000000, -1.310656840000000 ]- # 5 (Pt)  - [ -1.055054030000000, -0.919339000974043, -1.390472505935985 ]  - [ -0.919339002051776,  0.006507210000000, -0.802789676073466 ]  - [ -1.147009700769966, -0.662226359114491, -1.310656840000000 ]- # 6 (Pt)  - [ -1.055054030000000,  0.919339003432668,  1.390472505935985 ]  - [  0.919338999593151,  0.006507210000000, -0.802789673926534 ]  - [  1.147009700769966, -0.662226360885509, -1.310656840000000 ]- # 7 (Se)  - [ -1.180955380000000,  0.207756670000000, -0.249381890000000 ]  - [  0.207756670000000, -0.941058640000000,  0.143980700000000 ]  - [ -0.202516370000000,  0.116922880000000, -0.091903620000000 ]- # 8 (Se)  - [ -0.821110270974340,  0.000000000128699,  0.000000000884955 ]  - [  0.000000000996372, -1.300903749025661, -0.287961401917840 ]  - [  0.000000000847807, -0.233845761155754, -0.091903620000000 ]- # 9 (Se)  - [ -1.180955379025660, -0.207756670874596,  0.249381889115045 ]  - [ -0.207756670250475, -0.941058640974340,  0.143980701917840 ]  - [  0.202516369152193,  0.116922881155754, -0.091903620000000 ]- # 10 (Se)  - [ -1.180955379025660, -0.207756670874596,  0.249381889115045 ]  - [ -0.207756670250475, -0.941058640974340,  0.143980701917840 ]  - [  0.202516369152193,  0.116922881155754, -0.091903620000000 ]- # 11 (Se)  - [ -0.821110270974340,  0.000000000128699,  0.000000000884955 ]  - [  0.000000000996372, -1.300903749025661, -0.287961401917840 ]  - [  0.000000000847807, -0.233845761155754, -0.091903620000000 ]- # 12 (Se)  - [ -1.180955380000000,  0.207756670000000, -0.249381890000000 ]  - [  0.207756670000000, -0.941058640000000,  0.143980700000000 ]  - [ -0.202516370000000,  0.116922880000000, -0.091903620000000 ]dielectric_constant:  - [ 23.770128159999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 23.770128170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 18.749423749999998 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0286820800000000,  0.0001449400000000,  0.0263953300000000 ]  - [  -0.0001366100000000, -0.0000026600000000,  0.0261188200000000 ]  - [   0.0001834700000000,  0.0001930600000000,  0.0255753300000000 ]  - [   0.0001907600000000, -0.0001811800000000,  0.0266781800000000 ]  - [   0.0002553100000000, -0.0000004800000000,  0.0261287700000000 ]  - [  -0.0001160500000000,  0.0000042600000000,  0.0261215800000000 ]  - [   0.0001842800000000,  0.0001761900000000,  0.0258358500000000 ]  - [   0.0001965800000000, -0.0001781800000000,  0.0264214800000000 ]  - [   0.0002552400000000, -0.0000019600000000,  0.0261292100000000 ]  - [  -0.0001161200000000,  0.0000018000000000,  0.0261202800000000 ]  - [   0.0001842500000000,  0.0001766000000000,  0.0261755200000000 ]  - [   0.0001968400000000, -0.0001768000000000,  0.0260657600000000 ]  - [   0.0003795800000000, -0.0000410300000000, -0.0258549800000000 ]  - [   0.0003805600000000,  0.0000243300000000, -0.0263850700000000 ]  - [   0.0003239000000000,  0.0000016500000000, -0.0261184200000000 ]  - [  -0.0008192700000000,  0.0000094800000000, -0.0261237300000000 ]  - [  -0.0001890700000000,  0.0000907300000000, -0.0260713200000000 ]  - [  -0.0001849600000000, -0.0000938600000000, -0.0261699900000000 ]  - [  -0.0000276600000000, -0.0000004000000000, -0.0261186000000000 ]  - [  -0.0004638600000000,  0.0000049800000000, -0.0261303800000000 ]  - [   0.0002349500000000, -0.0001417300000000, -0.0276936500000000 ]  - [   0.0002489900000000,  0.0001434000000000, -0.0245825600000000 ]  - [  -0.0000051700000000, -0.0000004200000000, -0.0261177300000000 ]  - [  -0.0005022100000000,  0.0000017600000000, -0.0261246900000000 ]  - [   0.0001094100000000,  0.0000001800000000, -0.0000011500000000 ]  - [  -0.0005275100000000,  0.0000114100000000, -0.0000014500000000 ]  - [   0.0001346500000000, -0.0000121600000000,  0.0001583300000000 ]  - [   0.0001350600000000,  0.0000171900000000, -0.0001576000000000 ]  - [  -0.0007747500000000, -0.0000103800000000,  0.0000051400000000 ]  - [   0.0009402600000000, -0.0000087200000000,  0.0000012100000000 ]  - [   0.0010158100000000, -0.0010313300000000, -0.0000348300000000 ]  - [   0.0010264100000000,  0.0010427900000000,  0.0000415200000000 ]  - [   0.0003604200000000,  0.0000095700000000, -0.0000015500000000 ]  - [   0.0000461000000000,  0.0000043500000000, -0.0000034700000000 ]  - [   0.0000318700000000,  0.0001828300000000, -0.0001352200000000 ]  - [   0.0000262700000000, -0.0002000200000000,  0.0001293900000000 ]  - [   0.0002142100000000,  0.0002165400000000,  0.0003024000000000 ]  - [   0.0002052100000000, -0.0002200700000000, -0.0002873100000000 ]  - [  -0.0019590900000000, -0.0000180700000000,  0.0000031900000000 ]  - [   0.0002936800000000, -0.0000050500000000, -0.0000072900000000 ]  - [  -0.0000904100000000, -0.0001037300000000,  0.0001265000000000 ]  - [  -0.0000964500000000,  0.0001082200000000, -0.0001432900000000 ]  - [  -0.0019825700000000,  0.0000053100000000,  0.0000034000000000 ]  - [   0.0000049600000000, -0.0000028800000000,  0.0000061500000000 ]  - [  -0.0001191200000000, -0.0003096600000000, -0.0000370600000000 ]  - [  -0.0001357900000000,  0.0003113700000000,  0.0000422100000000 ]  - [  -0.0000988100000000,  0.0000004200000000, -0.0000009500000000 ]  - [   0.0002055600000000, -0.0000035300000000,  0.0000055800000000 ]  - [   0.0071147800000000,  0.0052143000000000,  0.0066389500000000 ]  - [   0.0002539300000000, -0.0005415600000000,  0.0003104600000000 ]  - [   0.0000818700000000, -0.0001277200000000,  0.0000106000000000 ]  - [  -0.0000452000000000,  0.0004051400000000,  0.0000082800000000 ]  - [  -0.0001946000000000,  0.0010297900000000,  0.0002699900000000 ]  - [   0.0000276000000000, -0.0000081700000000, -0.0002120900000000 ]  - [   0.0000893600000000,  0.0000452600000000,  0.0002132800000000 ]  - [  -0.0001370100000000,  0.0000554800000000, -0.0003529100000000 ]  - [  -0.0002054500000000, -0.0000560200000000, -0.0001467700000000 ]  - [   0.0002759600000000,  0.0000393700000000,  0.0000579000000000 ]  - [   0.0001312400000000, -0.0000484400000000, -0.0001541700000000 ]  - [  -0.0001687100000000,  0.0001728000000000,  0.0001006800000000 ]  - 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[  -0.0027148600000000,  0.0015707000000000,  0.0477822000000000 ]  - [  -0.0027944900000000,  0.0016674700000000,  0.0482344300000000 ]  - [  -0.0029026600000000,  0.0016777100000000,  0.0484024000000000 ]  - [  -0.0036300800000000,  0.0021828800000000,  0.0487265300000000 ]  - [  -0.0019473200000000,  0.0010435500000000,  0.0477615200000000 ]  - [  -0.0022497200000000,  0.0001975700000000,  0.0509358700000000 ]  - [  -0.0025963900000000,  0.0016818100000000,  0.0478524800000000 ]  - [  -0.0032955000000000,  0.0017857400000000,  0.0480534800000000 ]  - [  -0.0024626400000000,  0.0012199400000000,  0.0482612800000000 ]  - [  -0.0009334400000000, -0.0030592300000000,  0.0481922500000000 ]  - [   0.0000102300000000, -0.0030982600000000,  0.0482190500000000 ]  - [   0.0001175000000000, -0.0034559400000000,  0.0484545300000000 ]  - [   0.0001165000000000, -0.0027340400000000,  0.0479590200000000 ]  - [   0.0000941400000000, -0.0030927200000000,  0.0482082600000000 ]  - [  -0.0001428700000000, -0.0031069800000000,  0.0482193200000000 ]  - [   0.0000760800000000, -0.0039853600000000,  0.0485418700000000 ]  - [   0.0000758400000000, -0.0021631500000000,  0.0478784100000000 ]  - [  -0.0019267900000000, -0.0030783500000000,  0.0482119300000000 ]  - [  -0.0003495700000000, -0.0030939500000000,  0.0482166900000000 ]  - [   0.0000586800000000, -0.0037591000000000,  0.0484181400000000 ]  - [   0.0000538000000000, -0.0024102100000000,  0.0480035300000000 ]  - [   0.0045749700000000,  0.0031941100000000,  0.0523793800000000 ]  - [   0.0026910000000000,  0.0014688400000000,  0.0478744000000000 ]  - [   0.0026540500000000,  0.0015249300000000,  0.0486405600000000 ]  - [   0.0023615600000000,  0.0013129700000000,  0.0476179300000000 ]  - [   0.0025652900000000,  0.0014260600000000,  0.0481852500000000 ]  - [   0.0024609400000000,  0.0014205400000000,  0.0480267400000000 ]  - [   0.0033797800000000,  0.0020345900000000,  0.0486534800000000 ]  - [   0.0016834300000000,  0.0008872900000000,  0.0476886900000000 ]  - [   0.0030867100000000,  0.0029057900000000,  0.0454723400000000 ]  - [   0.0027652700000000,  0.0014100200000000,  0.0485805200000000 ]  - [   0.0028830600000000,  0.0018655500000000,  0.0481639200000000 ]  - [   0.0020319600000000,  0.0012966200000000,  0.0483673000000000 ]  - [  -0.0019821000000000, -0.0037571200000000, -0.0478607200000000 ]  - [  -0.0025975300000000, -0.0015977500000000, -0.0483149600000000 ]  - [  -0.0019226100000000, -0.0028529400000000, -0.0484724100000000 ]  - [  -0.0024309600000000, -0.0012995300000000, -0.0481154400000000 ]  - [  -0.0015040800000000, -0.0005879500000000, -0.0479025100000000 ]  - [  -0.0033476200000000, -0.0019080600000000, -0.0482618800000000 ]  - [  -0.0019569200000000, -0.0015818900000000, -0.0485077900000000 ]  - [  -0.0022755200000000, -0.0012924100000000, -0.0476265500000000 ]  - [  -0.0018643500000000, -0.0010990300000000, -0.0474925000000000 ]  - [  -0.0034390900000000, -0.0020225300000000, -0.0490643200000000 ]  - [  -0.0024861300000000, -0.0013699900000000, -0.0478257300000000 ]  - [  -0.0025202600000000, -0.0013702400000000, -0.0483743500000000 ]  - [   0.0037975300000000,  0.0036038400000000, -0.0476104100000000 ]  - [   0.0037236900000000,  0.0025911500000000, -0.0488292500000000 ]  - [   0.0001692300000000,  0.0030983600000000, -0.0482121200000000 ]  - [  -0.0001781400000000,  0.0030784900000000, -0.0481997800000000 ]  - [   0.0001490800000000,  0.0022112700000000, -0.0476154200000000 ]  - [   0.0001460400000000,  0.0039603000000000, -0.0488068100000000 ]  - [  -0.0000402500000000,  0.0031004100000000, -0.0482150500000000 ]  - [  -0.0000397500000000,  0.0030840300000000, -0.0482073400000000 ]  - [  -0.0000368900000000,  0.0024289800000000, -0.0478799700000000 ]  - [  -0.0000374000000000,  0.0037359600000000, -0.0485212900000000 ]  - [   0.0000554700000000,  0.0031010400000000, -0.0482268500000000 ]  - [  -0.0001465300000000,  0.0030835800000000, -0.0482168200000000 ]  - [   0.0027597700000000, -0.0014955500000000, -0.0481023600000000 ]  - [   0.0033564300000000,  0.0006478100000000, -0.0485631900000000 ]  - [   0.0034322700000000, -0.0002394300000000, -0.0479553700000000 ]  - [   0.0029148200000000, -0.0017842200000000, -0.0482948600000000 ]  - [   0.0020059200000000, -0.0011808700000000, -0.0481646900000000 ]  - [   0.0038324000000000, -0.0024893200000000, -0.0485176500000000 ]  - [   0.0034010400000000, -0.0015161500000000, -0.0479330000000000 ]  - [   0.0030630300000000, -0.0017933500000000, -0.0487874700000000 ]  - [   0.0018974600000000, -0.0010670300000000, -0.0473529100000000 ]  - [   0.0034587700000000, -0.0019788200000000, -0.0489135000000000 ]  - [   0.0028761500000000, -0.0017231600000000, -0.0486043500000000 ]  - [   0.0028271500000000, -0.0017162800000000, -0.0480529800000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0244684600000000 ]  - [  -0.0000000000000000,  0.0006348800000000,  0.0256956500000000 ]  - [  -0.0005498200000000, -0.0003174400000000,  0.0256956500000000 ]  - [   0.0005498200000000, -0.0003174400000000,  0.0256956500000000 ]  - 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