# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/781a05ea-62c2-482f-9a63-1035241232d8/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 YCuPbS3 / Cmcm (63) / materials id 865203](https://mdr.nims.go.jp/datasets/95d088c6-f133-4feb-910e-d57a93dce90f)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     1.931655705000000,    -6.401443415000000,     0.000000000000000 ] # a  - [     1.931655705000000,     6.401443415000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.082810439999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Cu # 3    coordinates: [  0.969302010000000,  0.030697990000000,  0.250000000000000 ]    mass: 63.546000  - symbol: Cu # 4    coordinates: [  0.030697990000000,  0.969302010000000,  0.750000000000000 ]    mass: 63.546000  - symbol: Pb # 5    coordinates: [  0.253711070000000,  0.746288930000000,  0.250000000000000 ]    mass: 207.200000  - symbol: Pb # 6    coordinates: [  0.746288930000000,  0.253711070000000,  0.750000000000000 ]    mass: 207.200000  - symbol: S  # 7    coordinates: [  0.424356090000000,  0.575643910000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.575643910000000,  0.424356090000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.139259120000000,  0.860740880000000,  0.932081780000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.139259120000000,  0.860740880000000,  0.567918220000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.860740880000000,  0.139259120000000,  0.067918220000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.860740880000000,  0.139259120000000,  0.432081780000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.258845299763189,    -0.078107384160952,     0.000000000000000 ] # a*  - [     0.258845299763189,     0.078107384160952,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.099178696847543 ] # c*unit_cell:  lattice:  - [     3.863311410000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.802886830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.082810439999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Cu # 5    coordinates: [  0.000000000000000,  0.030697990000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 5  - symbol: Cu # 6    coordinates: [  0.000000000000000,  0.969302010000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 6  - symbol: Cu # 7    coordinates: [  0.500000000000000,  0.530697990000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 5  - symbol: Cu # 8    coordinates: [  0.500000000000000,  0.469302010000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 6  - symbol: Pb # 9    coordinates: [  0.500000000000000,  0.246288930000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.500000000000000,  0.753711070000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.000000000000000,  0.746288930000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 12    coordinates: [  0.000000000000000,  0.253711070000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.500000000000000,  0.075643910000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.500000000000000,  0.924356090000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.000000000000000,  0.860740880000000,  0.932081780000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.860740880000000,  0.567918220000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.000000000000000,  0.139259120000000,  0.067918220000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.000000000000000,  0.139259120000000,  0.432081780000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.000000000000000,  0.575643910000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 20    coordinates: [  0.000000000000000,  0.424356090000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 21    coordinates: [  0.500000000000000,  0.360740880000000,  0.932081780000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 22    coordinates: [  0.500000000000000,  0.360740880000000,  0.567918220000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 23    coordinates: [  0.500000000000000,  0.639259120000000,  0.067918220000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.500000000000000,  0.639259120000000,  0.432081780000000 ]    mass: 32.065000    reduced_to: 18supercell:  lattice:  - [    11.589934230000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.802886830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.165620879999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 4    coordinates: [  0.166666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 6    coordinates: [  0.833333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 7    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 9    coordinates: [  0.833333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 10    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 12    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 14    coordinates: [  0.333333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 15    coordinates: [  0.666666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 17    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 18    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 20    coordinates: [  0.333333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 21    coordinates: [  0.666666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 23    coordinates: [  0.333333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 24    coordinates: [  0.666666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Cu # 25    coordinates: [  0.000000000000000,  0.030697990000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 26    coordinates: [  0.333333333333333,  0.030697990000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 27    coordinates: [  0.666666666666667,  0.030697990000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 28    coordinates: [  0.000000000000000,  0.030697990000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 29    coordinates: [  0.333333333333333,  0.030697990000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 30    coordinates: [  0.666666666666667,  0.030697990000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 31    coordinates: [  0.000000000000000,  0.969302010000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 31  - symbol: Cu # 32    coordinates: [  0.333333333333333,  0.969302010000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 31  - symbol: Cu # 33    coordinates: [  0.666666666666667,  0.969302010000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 31  - symbol: Cu # 34    coordinates: [  0.000000000000000,  0.969302010000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 31  - symbol: Cu # 35    coordinates: [  0.333333333333333,  0.969302010000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 31  - symbol: Cu # 36    coordinates: [  0.666666666666667,  0.969302010000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 31  - symbol: Cu # 37    coordinates: [  0.166666666666667,  0.530697990000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 38    coordinates: [  0.500000000000000,  0.530697990000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 39    coordinates: [  0.833333333333333,  0.530697990000000,  0.125000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 40    coordinates: [  0.166666666666667,  0.530697990000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 41    coordinates: [  0.500000000000000,  0.530697990000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 42    coordinates: [  0.833333333333333,  0.530697990000000,  0.625000000000000 ]    mass: 63.546000    reduced_to: 25  - symbol: Cu # 43    coordinates: [  0.166666666666667,  0.469302010000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 31  - symbol: Cu # 44    coordinates: [  0.500000000000000,  0.469302010000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 31  - symbol: Cu # 45    coordinates: [  0.833333333333333,  0.469302010000000,  0.375000000000000 ]    mass: 63.546000    reduced_to: 31  - symbol: Cu # 46    coordinates: [  0.166666666666667,  0.469302010000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 31  - symbol: Cu # 47    coordinates: [  0.500000000000000,  0.469302010000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 31  - symbol: Cu # 48    coordinates: [  0.833333333333333,  0.469302010000000,  0.875000000000000 ]    mass: 63.546000    reduced_to: 31  - symbol: Pb # 49    coordinates: [  0.166666666666667,  0.246288930000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 50    coordinates: [  0.500000000000000,  0.246288930000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 51    coordinates: [  0.833333333333333,  0.246288930000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 52    coordinates: [  0.166666666666667,  0.246288930000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 53    coordinates: [  0.500000000000000,  0.246288930000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 54    coordinates: [  0.833333333333333,  0.246288930000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 55    coordinates: [  0.166666666666667,  0.753711070000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 55  - symbol: Pb # 56    coordinates: [  0.500000000000000,  0.753711070000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 55  - symbol: Pb # 57    coordinates: [  0.833333333333333,  0.753711070000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 55  - symbol: Pb # 58    coordinates: [  0.166666666666667,  0.753711070000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 55  - symbol: Pb # 59    coordinates: [  0.500000000000000,  0.753711070000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 55  - symbol: Pb # 60    coordinates: [  0.833333333333333,  0.753711070000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 55  - symbol: Pb # 61    coordinates: [  0.000000000000000,  0.746288930000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 62    coordinates: [  0.333333333333333,  0.746288930000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 63    coordinates: [  0.666666666666667,  0.746288930000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 64    coordinates: [  0.000000000000000,  0.746288930000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 65    coordinates: [  0.333333333333333,  0.746288930000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 66    coordinates: [  0.666666666666667,  0.746288930000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 49  - symbol: Pb # 67    coordinates: [  0.000000000000000,  0.253711070000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 55  - symbol: Pb # 68    coordinates: [  0.333333333333333,  0.253711070000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 55  - symbol: Pb # 69    coordinates: [  0.666666666666667,  0.253711070000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 55  - symbol: Pb # 70    coordinates: [  0.000000000000000,  0.253711070000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 55  - symbol: Pb # 71    coordinates: [  0.333333333333333,  0.253711070000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 55  - symbol: Pb # 72    coordinates: [  0.666666666666667,  0.253711070000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 55  - symbol: S  # 73    coordinates: [  0.166666666666667,  0.075643910000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 74    coordinates: [  0.500000000000000,  0.075643910000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 75    coordinates: [  0.833333333333333,  0.075643910000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 76    coordinates: [  0.166666666666667,  0.075643910000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 77    coordinates: [  0.500000000000000,  0.075643910000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 78    coordinates: [  0.833333333333333,  0.075643910000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 79    coordinates: [  0.166666666666667,  0.924356090000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 80    coordinates: [  0.500000000000000,  0.924356090000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 81    coordinates: [  0.833333333333333,  0.924356090000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 82    coordinates: [  0.166666666666667,  0.924356090000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 83    coordinates: [  0.500000000000000,  0.924356090000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 84    coordinates: [  0.833333333333333,  0.924356090000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 85    coordinates: [  0.000000000000000,  0.860740880000000,  0.466040890000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 86    coordinates: [  0.333333333333333,  0.860740880000000,  0.466040890000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 87    coordinates: [  0.666666666666667,  0.860740880000000,  0.466040890000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 88    coordinates: [  0.000000000000000,  0.860740880000000,  0.966040890000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 89    coordinates: [  0.333333333333333,  0.860740880000000,  0.966040890000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 90    coordinates: [  0.666666666666667,  0.860740880000000,  0.966040890000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 91    coordinates: [  0.000000000000000,  0.860740880000000,  0.283959110000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 92    coordinates: [  0.333333333333333,  0.860740880000000,  0.283959110000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 93    coordinates: [  0.666666666666667,  0.860740880000000,  0.283959110000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 94    coordinates: [  0.000000000000000,  0.860740880000000,  0.783959110000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 95    coordinates: [  0.333333333333333,  0.860740880000000,  0.783959110000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 96    coordinates: [  0.666666666666667,  0.860740880000000,  0.783959110000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 97    coordinates: [  0.000000000000000,  0.139259120000000,  0.033959110000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 98    coordinates: [  0.333333333333333,  0.139259120000000,  0.033959110000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 99    coordinates: [  0.666666666666667,  0.139259120000000,  0.033959110000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 100    coordinates: [  0.000000000000000,  0.139259120000000,  0.533959110000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 101    coordinates: [  0.333333333333333,  0.139259120000000,  0.533959110000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 102    coordinates: [  0.666666666666667,  0.139259120000000,  0.533959110000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 103    coordinates: [  0.000000000000000,  0.139259120000000,  0.216040890000000 ]    mass: 32.065000    reduced_to: 103  - symbol: S  # 104    coordinates: [  0.333333333333333,  0.139259120000000,  0.216040890000000 ]    mass: 32.065000    reduced_to: 103  - symbol: S  # 105    coordinates: [  0.666666666666667,  0.139259120000000,  0.216040890000000 ]    mass: 32.065000    reduced_to: 103  - symbol: S  # 106    coordinates: [  0.000000000000000,  0.139259120000000,  0.716040890000000 ]    mass: 32.065000    reduced_to: 103  - symbol: S  # 107    coordinates: [  0.333333333333333,  0.139259120000000,  0.716040890000000 ]    mass: 32.065000    reduced_to: 103  - symbol: S  # 108    coordinates: [  0.666666666666667,  0.139259120000000,  0.716040890000000 ]    mass: 32.065000    reduced_to: 103  - symbol: S  # 109    coordinates: [  0.000000000000000,  0.575643910000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 110    coordinates: [  0.333333333333333,  0.575643910000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 111    coordinates: [  0.666666666666667,  0.575643910000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 112    coordinates: [  0.000000000000000,  0.575643910000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 113    coordinates: [  0.333333333333333,  0.575643910000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 114    coordinates: [  0.666666666666667,  0.575643910000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 115    coordinates: [  0.000000000000000,  0.424356090000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 116    coordinates: [  0.333333333333333,  0.424356090000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 117    coordinates: [  0.666666666666667,  0.424356090000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 118    coordinates: [  0.000000000000000,  0.424356090000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 119    coordinates: [  0.333333333333333,  0.424356090000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 120    coordinates: [  0.666666666666667,  0.424356090000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 79  - symbol: S  # 121    coordinates: [  0.166666666666667,  0.360740880000000,  0.466040890000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 122    coordinates: [  0.500000000000000,  0.360740880000000,  0.466040890000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 123    coordinates: [  0.833333333333333,  0.360740880000000,  0.466040890000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 124    coordinates: [  0.166666666666667,  0.360740880000000,  0.966040890000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 125    coordinates: [  0.500000000000000,  0.360740880000000,  0.966040890000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 126    coordinates: [  0.833333333333333,  0.360740880000000,  0.966040890000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 127    coordinates: [  0.166666666666667,  0.360740880000000,  0.283959110000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 128    coordinates: [  0.500000000000000,  0.360740880000000,  0.283959110000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 129    coordinates: [  0.833333333333333,  0.360740880000000,  0.283959110000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 130    coordinates: [  0.166666666666667,  0.360740880000000,  0.783959110000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 131    coordinates: [  0.500000000000000,  0.360740880000000,  0.783959110000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 132    coordinates: [  0.833333333333333,  0.360740880000000,  0.783959110000000 ]    mass: 32.065000    reduced_to: 91  - symbol: S  # 133    coordinates: [  0.166666666666667,  0.639259120000000,  0.033959110000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 134    coordinates: [  0.500000000000000,  0.639259120000000,  0.033959110000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 135    coordinates: [  0.833333333333333,  0.639259120000000,  0.033959110000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 136    coordinates: [  0.166666666666667,  0.639259120000000,  0.533959110000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 137    coordinates: [  0.500000000000000,  0.639259120000000,  0.533959110000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 138    coordinates: [  0.833333333333333,  0.639259120000000,  0.533959110000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 139    coordinates: [  0.166666666666667,  0.639259120000000,  0.216040890000000 ]    mass: 32.065000    reduced_to: 103  - symbol: S  # 140    coordinates: [  0.500000000000000,  0.639259120000000,  0.216040890000000 ]    mass: 32.065000    reduced_to: 103  - symbol: S  # 141    coordinates: [  0.833333333333333,  0.639259120000000,  0.216040890000000 ]    mass: 32.065000    reduced_to: 103  - symbol: S  # 142    coordinates: [  0.166666666666667,  0.639259120000000,  0.716040890000000 ]    mass: 32.065000    reduced_to: 103  - symbol: S  # 143    coordinates: [  0.500000000000000,  0.639259120000000,  0.716040890000000 ]    mass: 32.065000    reduced_to: 103  - symbol: S  # 144    coordinates: [  0.833333333333333,  0.639259120000000,  0.716040890000000 ]    mass: 32.065000    reduced_to: 103born_effective_charge:- # 1 (Y)  - [  4.278750760000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.000697480000000,  0.367720650000000 ]  - [ -0.000000000000000, -1.025535390000000,  4.845579650000000 ]- # 2 (Y)  - [  4.278750760000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.000697480000000, -0.367720650000000 ]  - [  0.000000000000000,  1.025535390000000,  4.845579650000000 ]- # 3 (Cu)  - [  0.594085690000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.595550710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.121012300000000 ]- # 4 (Cu)  - [  0.594085690000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.595550710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.121012300000000 ]- # 5 (Pb)  - [  4.904336290000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  4.487803780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.518719380000000 ]- # 6 (Pb)  - [  4.904336290000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  4.487803780000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.518719380000000 ]- # 7 (S)  - [ -2.702788710000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.646518400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.283085490000000 ]- # 8 (S)  - [ -2.702788710000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.646518400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.283085490000000 ]- # 9 (S)  - [ -3.537192010000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.718766790000000, -0.400867290000000 ]  - [ -0.000000000000000, -0.989384610000000, -2.601112920000000 ]- # 10 (S)  - [ -3.537192010000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.718766790000000,  0.400867290000000 ]  - [  0.000000000000000,  0.989384610000000, -2.601112920000000 ]- # 11 (S)  - [ -3.537192010000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.718766790000000, -0.400867290000000 ]  - [ -0.000000000000000, -0.989384610000000, -2.601112920000000 ]- # 12 (S)  - [ -3.537192010000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.718766790000000,  0.400867290000000 ]  - [  0.000000000000000,  0.989384610000000, -2.601112920000000 ]dielectric_constant:  - [ 11.407526140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  9.843498060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  9.921815309999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0873157100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0164935500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0162434100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000773000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000106000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000107600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0018155600000000, -0.0000062500000000,  0.0000019100000000 ]  - [   0.0007950100000000, -0.0001523400000000, -0.0011647900000000 ]  - [   0.0007903400000000,  0.0001527700000000,  0.0011593200000000 ]  - [  -0.0018155600000000,  0.0000062500000000, -0.0000019100000000 ]  - [   0.0007950100000000,  0.0001523400000000,  0.0011647900000000 ]  - [   0.0007903400000000, -0.0001527700000000, -0.0011593200000000 ]  - [  -0.0002029900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002000600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004747800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000627400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000615100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001398800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001040500000000, -0.0000666800000000,  0.0000943100000000 ]  - [  -0.0001030100000000,  0.0000689300000000, -0.0000956000000000 ]  - [   0.0001948800000000, -0.0000004200000000,  0.0000013400000000 ]  - [  -0.0001040500000000,  0.0000666800000000, -0.0000943100000000 ]  - [  -0.0001030100000000, -0.0000689300000000,  0.0000956000000000 ]  - [   0.0001948800000000,  0.0000004200000000, -0.0000013400000000 ]  - [   0.0005697200000000, -0.0009718900000000,  0.0033454200000000 ]  - [   0.0006143200000000, -0.0028907000000000, -0.0034261000000000 ]  - [   0.0000158700000000, -0.0019316300000000, -0.0000009700000000 ]  - [   0.0000541200000000, -0.0019553500000000,  0.0000032500000000 ]  - [   0.0000539700000000, -0.0019070900000000, -0.0000049100000000 ]  - [  -0.0000586000000000, -0.0019321000000000, -0.0000006700000000 ]  - [   0.0005697200000000,  0.0009718900000000, -0.0033454200000000 ]  - [   0.0006143200000000,  0.0028907000000000,  0.0034261000000000 ]  - [   0.0000158700000000,  0.0019316300000000,  0.0000009700000000 ]  - [   0.0000541200000000,  0.0019553500000000, -0.0000032500000000 ]  - [   0.0000539700000000,  0.0019070900000000,  0.0000049100000000 ]  - [  -0.0000586000000000,  0.0019321000000000,  0.0000006700000000 ]  - [   0.0000307800000000, -0.0019314300000000, -0.0000010000000000 ]  - [  -0.0000385400000000, -0.0019860900000000, -0.0000792500000000 ]  - [  -0.0000419700000000, -0.0018755600000000,  0.0000781600000000 ]  - [   0.0000419400000000, -0.0019314500000000, -0.0000003100000000 ]  - [  -0.0000178400000000, -0.0019722900000000,  0.0000416700000000 ]  - [  -0.0000176200000000, -0.0018897200000000, -0.0000431000000000 ]  - [   0.0000307800000000,  0.0019314300000000,  0.0000010000000000 ]  - [  -0.0000385400000000,  0.0019860900000000,  0.0000792500000000 ]  - [  -0.0000419700000000,  0.0018755600000000, -0.0000781600000000 ]  - [   0.0000419400000000,  0.0019314500000000,  0.0000003100000000 ]  - [  -0.0000178400000000,  0.0019722900000000, -0.0000416700000000 ]  - [  -0.0000176200000000,  0.0018897200000000,  0.0000431000000000 ]  - [  -0.0084900300000000, -0.0011324000000000, -0.0000025800000000 ]  - [   0.0042367100000000,  0.0010900500000000, -0.0024801300000000 ]  - [   0.0042440600000000, -0.0033493500000000,  0.0024917700000000 ]  - [  -0.0000595600000000, -0.0011318900000000,  0.0000005200000000 ]  - [   0.0000098900000000, -0.0011705800000000, -0.0000165900000000 ]  - [   0.0000102000000000, -0.0010919000000000,  0.0000176000000000 ]  - [  -0.0084900300000000,  0.0011324000000000,  0.0000025800000000 ]  - [   0.0042367100000000, -0.0010900500000000,  0.0024801300000000 ]  - [   0.0042440600000000,  0.0033493500000000, -0.0024917700000000 ]  - [  -0.0000595600000000,  0.0011318900000000, -0.0000005200000000 ]  - [   0.0000098900000000,  0.0011705800000000,  0.0000165900000000 ]  - [   0.0000102000000000,  0.0010919000000000, -0.0000176000000000 ]  - [  -0.0009305900000000,  0.0000141400000000,  0.0021003900000000 ]  - [  -0.0009442900000000, -0.0022740900000000, -0.0021044100000000 ]  - [   0.0014253500000000, -0.0011350800000000, -0.0000003500000000 ]  - [  -0.0001008000000000, -0.0008592600000000, -0.0004689100000000 ]  - [  -0.0000985200000000, -0.0014060400000000,  0.0004711500000000 ]  - [   0.0001883400000000, -0.0011329300000000,  0.0000003800000000 ]  - [  -0.0009305900000000, -0.0000141400000000, -0.0021003900000000 ]  - [  -0.0009442900000000,  0.0022740900000000,  0.0021044100000000 ]  - [   0.0014253500000000,  0.0011350800000000,  0.0000003500000000 ]  - [  -0.0001008000000000,  0.0008592600000000,  0.0004689100000000 ]  - [  -0.0000985200000000,  0.0014060400000000, -0.0004711500000000 ]  - [   0.0001883400000000,  0.0011329300000000, -0.0000003800000000 ]  - [   0.0041624900000000, -0.0050941100000000, -0.0000869200000000 ]  - [  -0.0003168800000000, -0.0057502900000000, -0.0010049300000000 ]  - [  -0.0003211900000000, -0.0043668100000000,  0.0010105300000000 ]  - [   0.0002402100000000, -0.0050560100000000,  0.0000047900000000 ]  - [  -0.0000921000000000, -0.0050599100000000,  0.0002270100000000 ]  - [  -0.0000920400000000, -0.0050528300000000, -0.0002188800000000 ]  - [   0.0041624900000000,  0.0050941100000000,  0.0000869200000000 ]  - [  -0.0003168800000000,  0.0057502900000000,  0.0010049300000000 ]  - [  -0.0003211900000000,  0.0043668100000000, -0.0010105300000000 ]  - [   0.0002402100000000,  0.0050560100000000, -0.0000047900000000 ]  - [  -0.0000921000000000,  0.0050599100000000, -0.0002270100000000 ]  - [  -0.0000920400000000,  0.0050528300000000,  0.0002188800000000 ]  - [   0.0008762500000000,  0.0016991300000000,  0.0007453700000000 ]  - [   0.0008773000000000,  0.0025964700000000, -0.0014226700000000 ]  - [  -0.0012914700000000,  0.0021556300000000, -0.0003321000000000 ]  - [   0.0002721500000000,  0.0020913200000000, -0.0002727600000000 ]  - [   0.0002725700000000,  0.0022106100000000, -0.0003975900000000 ]  - [  -0.0002957700000000,  0.0021507100000000, -0.0003340000000000 ]  - [   0.0130474700000000,  0.0110499800000000, -0.0011419300000000 ]  - [   0.0135473800000000, -0.0072662300000000,  0.0020291000000000 ]  - [  -0.0045505400000000,  0.0021546900000000,  0.0003316600000000 ]  - [   0.0000135400000000,  0.0021531900000000,  0.0003978500000000 ]  - [   0.0000129300000000,  0.0021483600000000,  0.0002711300000000 ]  - [  -0.0000448700000000,  0.0021504000000000,  0.0003345000000000 ]  - [   0.0008762500000000, -0.0016991300000000, -0.0007453700000000 ]  - [   0.0008773000000000, -0.0025964700000000,  0.0014226700000000 ]  - [  -0.0012914700000000, -0.0021556300000000,  0.0003321000000000 ]  - [   0.0002721500000000, -0.0020913200000000,  0.0002727600000000 ]  - [   0.0002725700000000, -0.0022106100000000,  0.0003975900000000 ]  - [  -0.0002957700000000, -0.0021507100000000,  0.0003340000000000 ]  - [   0.0130474700000000, -0.0110499800000000,  0.0011419300000000 ]  - [   0.0135473800000000,  0.0072662300000000, -0.0020291000000000 ]  - [  -0.0045505400000000, -0.0021546900000000, -0.0003316600000000 ]  - [   0.0000135400000000, -0.0021531900000000, -0.0003978500000000 ]  - [   0.0000129300000000, -0.0021483600000000, -0.0002711300000000 ]  - [  -0.0000448700000000, -0.0021504000000000, -0.0003345000000000 ]  - [   0.0005882900000000, -0.0050045600000000,  0.0002741500000000 ]  - [   0.0005844500000000, -0.0051045300000000, -0.0002663500000000 ]  - [  -0.0011013500000000, -0.0050602900000000,  0.0000033800000000 ]  - [   0.0000305900000000, -0.0050454900000000, -0.0000142800000000 ]  - [   0.0000306100000000, -0.0050672200000000,  0.0000219900000000 ]  - [  -0.0000371500000000, -0.0050568400000000,  0.0000033500000000 ]  - [   0.0005882900000000,  0.0050045600000000, -0.0002741500000000 ]  - [   0.0005844500000000,  0.0051045300000000,  0.0002663500000000 ]  - [  -0.0011013500000000,  0.0050602900000000, -0.0000033800000000 ]  - [   0.0000305900000000,  0.0050454900000000,  0.0000142800000000 ]  - [   0.0000306100000000,  0.0050672200000000, -0.0000219900000000 ]  - [  -0.0000371500000000,  0.0050568400000000, -0.0000033500000000 ]  - [   0.0004131700000000,  0.0021519500000000, -0.0003338700000000 ]  - [  -0.0002009500000000,  0.0020268000000000, -0.0002886900000000 ]  - [  -0.0002027600000000,  0.0022752500000000, -0.0003782000000000 ]  - [   0.0001672800000000,  0.0021494400000000, -0.0003338900000000 ]  - [  -0.0000719900000000,  0.0020244800000000, -0.0002080100000000 ]  - [  -0.0000713800000000,  0.0022771400000000, -0.0004631200000000 ]  - [   0.0006250500000000,  0.0021474000000000,  0.0003326600000000 ]  - [  -0.0001453600000000,  0.0018885000000000, -0.0002731600000000 ]  - [  -0.0001459600000000,  0.0024143200000000,  0.0009414900000000 ]  - [   0.0001152200000000,  0.0021500500000000,  0.0003345600000000 ]  - [  -0.0000661000000000,  0.0021063100000000,  0.0004069900000000 ]  - [  -0.0000658600000000,  0.0021950300000000,  0.0002620000000000 ]  - [   0.0004131700000000, -0.0021519500000000,  0.0003338700000000 ]  - [  -0.0002009500000000, -0.0020268000000000,  0.0002886900000000 ]  - [  -0.0002027600000000, -0.0022752500000000,  0.0003782000000000 ]  - [   0.0001672800000000, -0.0021494400000000,  0.0003338900000000 ]  - [  -0.0000719900000000, -0.0020244800000000,  0.0002080100000000 ]  - [  -0.0000713800000000, -0.0022771400000000,  0.0004631200000000 ]  - [   0.0006250500000000, -0.0021474000000000, -0.0003326600000000 ]  - 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