# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ecf72612-fe1d-4a47-88c9-0ced3d907129/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 K2Cd3S4 / Pnma (62) / materials id 18101](https://mdr.nims.go.jp/datasets/fc4c4e21-fcbb-4ba6-9dcf-19aae1d811de)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  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:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    13.773871290000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.171507230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.614547960000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.865695360000000,  0.032681980000000,  0.619142350000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.634304640000000,  0.967318020000000,  0.119142350000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.134304640000000,  0.532681980000000,  0.380857650000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.365695360000000,  0.467318020000000,  0.880857650000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.134304640000000,  0.967318020000000,  0.380857650000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.365695360000000,  0.032681980000000,  0.880857650000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.865695360000000,  0.467318020000000,  0.619142350000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.634304640000000,  0.532681980000000,  0.119142350000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.141969480000000,  0.250000000000000,  0.929262510000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.358030520000000,  0.750000000000000,  0.429262510000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.858030520000000,  0.750000000000000,  0.070737490000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.641969480000000,  0.250000000000000,  0.570737490000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.144734500000000,  0.750000000000000,  0.865980260000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.644734500000000,  0.750000000000000,  0.634019740000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.855265500000000,  0.250000000000000,  0.134019740000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.355265500000000,  0.250000000000000,  0.365980260000000 ]    mass: 32.065000  - symbol: K  # 17    coordinates: [  0.532351630000000,  0.250000000000000,  0.017960930000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.967648370000000,  0.750000000000000,  0.517960930000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.467648370000000,  0.750000000000000,  0.982039070000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.032351630000000,  0.250000000000000,  0.482039070000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Cd # 25    coordinates: [  0.748114170000000,  0.092152920000000,  0.339609120000000 ]    mass: 112.411000  - symbol: Cd # 26    coordinates: [  0.751885830000000,  0.907847080000000,  0.839609120000000 ]    mass: 112.411000  - symbol: Cd # 27    coordinates: [  0.251885830000000,  0.592152920000000,  0.660390880000000 ]    mass: 112.411000  - symbol: Cd # 28    coordinates: [  0.248114170000000,  0.407847080000000,  0.160390880000000 ]    mass: 112.411000  - symbol: Cd # 29    coordinates: [  0.251885830000000,  0.907847080000000,  0.660390880000000 ]    mass: 112.411000  - symbol: Cd # 30    coordinates: [  0.248114170000000,  0.092152920000000,  0.160390880000000 ]    mass: 112.411000  - symbol: Cd # 31    coordinates: [  0.748114170000000,  0.407847080000000,  0.339609120000000 ]    mass: 112.411000  - symbol: Cd # 32    coordinates: [  0.751885830000000,  0.592152920000000,  0.839609120000000 ]    mass: 112.411000  - symbol: Cd # 33    coordinates: [  0.296976330000000,  0.250000000000000,  0.720536010000000 ]    mass: 112.411000  - symbol: Cd # 34    coordinates: [  0.203023670000000,  0.750000000000000,  0.220536010000000 ]    mass: 112.411000  - symbol: Cd # 35    coordinates: [  0.703023670000000,  0.750000000000000,  0.279463990000000 ]    mass: 112.411000  - symbol: Cd # 36    coordinates: [  0.796976330000000,  0.250000000000000,  0.779463990000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.072601230180364,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.098313846452430,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.151181910849733 ] # c*unit_cell:  lattice:  - [    13.773871290000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.171507230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.614547960000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.865695360000000,  0.032681980000000,  0.619142350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.634304640000000,  0.967318020000000,  0.119142350000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.134304640000000,  0.532681980000000,  0.380857650000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.365695360000000,  0.467318020000000,  0.880857650000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.134304640000000,  0.967318020000000,  0.380857650000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.365695360000000,  0.032681980000000,  0.880857650000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.865695360000000,  0.467318020000000,  0.619142350000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.634304640000000,  0.532681980000000,  0.119142350000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.141969480000000,  0.250000000000000,  0.929262510000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.358030520000000,  0.750000000000000,  0.429262510000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.858030520000000,  0.750000000000000,  0.070737490000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.641969480000000,  0.250000000000000,  0.570737490000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.144734500000000,  0.750000000000000,  0.865980260000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.644734500000000,  0.750000000000000,  0.634019740000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.855265500000000,  0.250000000000000,  0.134019740000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.355265500000000,  0.250000000000000,  0.365980260000000 ]    mass: 32.065000    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.532351630000000,  0.250000000000000,  0.017960930000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.967648370000000,  0.750000000000000,  0.517960930000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.467648370000000,  0.750000000000000,  0.982039070000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.032351630000000,  0.250000000000000,  0.482039070000000 ]    mass: 39.098300    reduced_to: 20  - symbol: K  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 22  - symbol: K  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 23  - symbol: K  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 24  - symbol: Cd # 25    coordinates: [  0.748114170000000,  0.092152920000000,  0.339609120000000 ]    mass: 112.411000    reduced_to: 25  - symbol: Cd # 26    coordinates: [  0.751885830000000,  0.907847080000000,  0.839609120000000 ]    mass: 112.411000    reduced_to: 26  - symbol: Cd # 27    coordinates: [  0.251885830000000,  0.592152920000000,  0.660390880000000 ]    mass: 112.411000    reduced_to: 27  - symbol: Cd # 28    coordinates: [  0.248114170000000,  0.407847080000000,  0.160390880000000 ]    mass: 112.411000    reduced_to: 28  - symbol: Cd # 29    coordinates: [  0.251885830000000,  0.907847080000000,  0.660390880000000 ]    mass: 112.411000    reduced_to: 29  - symbol: Cd # 30    coordinates: [  0.248114170000000,  0.092152920000000,  0.160390880000000 ]    mass: 112.411000    reduced_to: 30  - symbol: Cd # 31    coordinates: [  0.748114170000000,  0.407847080000000,  0.339609120000000 ]    mass: 112.411000    reduced_to: 31  - symbol: Cd # 32    coordinates: [  0.751885830000000,  0.592152920000000,  0.839609120000000 ]    mass: 112.411000    reduced_to: 32  - symbol: Cd # 33    coordinates: [  0.296976330000000,  0.250000000000000,  0.720536010000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.203023670000000,  0.750000000000000,  0.220536010000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.703023670000000,  0.750000000000000,  0.279463990000000 ]    mass: 112.411000    reduced_to: 35  - symbol: Cd # 36    coordinates: [  0.796976330000000,  0.250000000000000,  0.779463990000000 ]    mass: 112.411000    reduced_to: 36supercell:  lattice:  - [    13.773871290000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.343014459999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.229095920000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.865695360000000,  0.016340990000000,  0.309571175000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.865695360000000,  0.516340990000000,  0.309571175000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.865695360000000,  0.016340990000000,  0.809571175000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.865695360000000,  0.516340990000000,  0.809571175000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.634304640000000,  0.483659010000000,  0.059571175000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.634304640000000,  0.983659010000000,  0.059571175000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.634304640000000,  0.483659010000000,  0.559571175000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.634304640000000,  0.983659010000000,  0.559571175000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 9    coordinates: [  0.134304640000000,  0.266340990000000,  0.190428825000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.134304640000000,  0.766340990000000,  0.190428825000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.134304640000000,  0.266340990000000,  0.690428825000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.134304640000000,  0.766340990000000,  0.690428825000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.365695360000000,  0.233659010000000,  0.440428825000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.365695360000000,  0.733659010000000,  0.440428825000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.365695360000000,  0.233659010000000,  0.940428825000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.365695360000000,  0.733659010000000,  0.940428825000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.134304640000000,  0.483659010000000,  0.190428825000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.134304640000000,  0.983659010000000,  0.190428825000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.134304640000000,  0.483659010000000,  0.690428825000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.134304640000000,  0.983659010000000,  0.690428825000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.365695360000000,  0.016340990000000,  0.440428825000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.365695360000000,  0.516340990000000,  0.440428825000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.365695360000000,  0.016340990000000,  0.940428825000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 24    coordinates: [  0.365695360000000,  0.516340990000000,  0.940428825000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 25    coordinates: [  0.865695360000000,  0.233659010000000,  0.309571175000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.865695360000000,  0.733659010000000,  0.309571175000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.865695360000000,  0.233659010000000,  0.809571175000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.865695360000000,  0.733659010000000,  0.809571175000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.634304640000000,  0.266340990000000,  0.059571175000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.634304640000000,  0.766340990000000,  0.059571175000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.634304640000000,  0.266340990000000,  0.559571175000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 32    coordinates: [  0.634304640000000,  0.766340990000000,  0.559571175000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 33    coordinates: [  0.141969480000000,  0.125000000000000,  0.464631255000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.141969480000000,  0.625000000000000,  0.464631255000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.141969480000000,  0.125000000000000,  0.964631255000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.141969480000000,  0.625000000000000,  0.964631255000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.358030520000000,  0.375000000000000,  0.214631255000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.358030520000000,  0.875000000000000,  0.214631255000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.358030520000000,  0.375000000000000,  0.714631255000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.358030520000000,  0.875000000000000,  0.714631255000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.858030520000000,  0.375000000000000,  0.035368745000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.858030520000000,  0.875000000000000,  0.035368745000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.858030520000000,  0.375000000000000,  0.535368745000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 44    coordinates: [  0.858030520000000,  0.875000000000000,  0.535368745000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 45    coordinates: [  0.641969480000000,  0.125000000000000,  0.285368745000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.641969480000000,  0.625000000000000,  0.285368745000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 47    coordinates: [  0.641969480000000,  0.125000000000000,  0.785368745000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 48    coordinates: [  0.641969480000000,  0.625000000000000,  0.785368745000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 49    coordinates: [  0.144734500000000,  0.375000000000000,  0.432990130000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.144734500000000,  0.875000000000000,  0.432990130000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.144734500000000,  0.375000000000000,  0.932990130000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.144734500000000,  0.875000000000000,  0.932990130000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.644734500000000,  0.375000000000000,  0.317009870000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.644734500000000,  0.875000000000000,  0.317009870000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.644734500000000,  0.375000000000000,  0.817009870000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.644734500000000,  0.875000000000000,  0.817009870000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.855265500000000,  0.125000000000000,  0.067009870000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.855265500000000,  0.625000000000000,  0.067009870000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.855265500000000,  0.125000000000000,  0.567009870000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.855265500000000,  0.625000000000000,  0.567009870000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.355265500000000,  0.125000000000000,  0.182990130000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.355265500000000,  0.625000000000000,  0.182990130000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.355265500000000,  0.125000000000000,  0.682990130000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.355265500000000,  0.625000000000000,  0.682990130000000 ]    mass: 32.065000    reduced_to: 61  - symbol: K  # 65    coordinates: [  0.532351630000000,  0.125000000000000,  0.008980465000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.532351630000000,  0.625000000000000,  0.008980465000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 67    coordinates: [  0.532351630000000,  0.125000000000000,  0.508980465000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 68    coordinates: [  0.532351630000000,  0.625000000000000,  0.508980465000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 69    coordinates: [  0.967648370000000,  0.375000000000000,  0.258980465000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 70    coordinates: [  0.967648370000000,  0.875000000000000,  0.258980465000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 71    coordinates: [  0.967648370000000,  0.375000000000000,  0.758980465000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 72    coordinates: [  0.967648370000000,  0.875000000000000,  0.758980465000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 73    coordinates: [  0.467648370000000,  0.375000000000000,  0.491019535000000 ]    mass: 39.098300    reduced_to: 73  - 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symbol: K  # 90    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 89  - symbol: K  # 91    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 89  - symbol: K  # 92    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 89  - symbol: K  # 93    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 93  - symbol: K  # 94    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 93  - symbol: K  # 95    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 93  - symbol: K  # 96    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 93  - symbol: Cd # 97    coordinates: [  0.748114170000000,  0.046076460000000,  0.169804560000000 ]    mass: 112.411000    reduced_to: 97  - symbol: Cd # 98    coordinates: [  0.748114170000000,  0.546076460000000,  0.169804560000000 ]    mass: 112.411000    reduced_to: 97  - symbol: Cd # 99    coordinates: [  0.748114170000000,  0.046076460000000,  0.669804560000000 ]    mass: 112.411000    reduced_to: 97  - symbol: Cd # 100    coordinates: [  0.748114170000000,  0.546076460000000,  0.669804560000000 ]    mass: 112.411000    reduced_to: 97  - symbol: Cd # 101    coordinates: [  0.751885830000000,  0.453923540000000,  0.419804560000000 ]    mass: 112.411000    reduced_to: 101  - symbol: Cd # 102    coordinates: [  0.751885830000000,  0.953923540000000,  0.419804560000000 ]    mass: 112.411000    reduced_to: 101  - symbol: Cd # 103    coordinates: [  0.751885830000000,  0.453923540000000,  0.919804560000000 ]    mass: 112.411000    reduced_to: 101  - symbol: Cd # 104    coordinates: [  0.751885830000000,  0.953923540000000,  0.919804560000000 ]    mass: 112.411000    reduced_to: 101  - symbol: Cd # 105    coordinates: [  0.251885830000000,  0.296076460000000,  0.330195440000000 ]    mass: 112.411000    reduced_to: 105  - symbol: Cd # 106    coordinates: [  0.251885830000000,  0.796076460000000,  0.330195440000000 ]    mass: 112.411000    reduced_to: 105  - symbol: Cd # 107    coordinates: [  0.251885830000000,  0.296076460000000,  0.830195440000000 ]    mass: 112.411000    reduced_to: 105  - symbol: Cd # 108    coordinates: [  0.251885830000000,  0.796076460000000,  0.830195440000000 ]    mass: 112.411000    reduced_to: 105  - symbol: Cd # 109    coordinates: [  0.248114170000000,  0.203923540000000,  0.080195440000000 ]    mass: 112.411000    reduced_to: 109  - symbol: Cd # 110    coordinates: [  0.248114170000000,  0.703923540000000,  0.080195440000000 ]    mass: 112.411000    reduced_to: 109  - symbol: Cd # 111    coordinates: [  0.248114170000000,  0.203923540000000,  0.580195440000000 ]    mass: 112.411000    reduced_to: 109  - symbol: Cd # 112    coordinates: [  0.248114170000000,  0.703923540000000,  0.580195440000000 ]    mass: 112.411000    reduced_to: 109  - symbol: Cd # 113    coordinates: [  0.251885830000000,  0.453923540000000,  0.330195440000000 ]    mass: 112.411000    reduced_to: 113  - symbol: Cd # 114    coordinates: [  0.251885830000000,  0.953923540000000,  0.330195440000000 ]    mass: 112.411000    reduced_to: 113  - symbol: Cd # 115    coordinates: [  0.251885830000000,  0.453923540000000,  0.830195440000000 ]    mass: 112.411000    reduced_to: 113  - symbol: Cd # 116    coordinates: [  0.251885830000000,  0.953923540000000,  0.830195440000000 ]    mass: 112.411000    reduced_to: 113  - symbol: Cd # 117    coordinates: [  0.248114170000000,  0.046076460000000,  0.080195440000000 ]    mass: 112.411000    reduced_to: 117  - symbol: Cd # 118    coordinates: [  0.248114170000000,  0.546076460000000,  0.080195440000000 ]    mass: 112.411000    reduced_to: 117  - symbol: Cd # 119    coordinates: [  0.248114170000000,  0.046076460000000,  0.580195440000000 ]    mass: 112.411000    reduced_to: 117  - symbol: Cd # 120    coordinates: [  0.248114170000000,  0.546076460000000,  0.580195440000000 ]    mass: 112.411000    reduced_to: 117  - symbol: Cd # 121    coordinates: [  0.748114170000000,  0.203923540000000,  0.169804560000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 122    coordinates: [  0.748114170000000,  0.703923540000000,  0.169804560000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 123    coordinates: [  0.748114170000000,  0.203923540000000,  0.669804560000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 124    coordinates: [  0.748114170000000,  0.703923540000000,  0.669804560000000 ]    mass: 112.411000    reduced_to: 121  - symbol: Cd # 125    coordinates: [  0.751885830000000,  0.296076460000000,  0.419804560000000 ]    mass: 112.411000    reduced_to: 125  - symbol: Cd # 126    coordinates: [  0.751885830000000,  0.796076460000000,  0.419804560000000 ]    mass: 112.411000    reduced_to: 125  - symbol: Cd # 127    coordinates: [  0.751885830000000,  0.296076460000000,  0.919804560000000 ]    mass: 112.411000    reduced_to: 125  - symbol: Cd # 128    coordinates: [  0.751885830000000,  0.796076460000000,  0.919804560000000 ]    mass: 112.411000    reduced_to: 125  - symbol: Cd # 129    coordinates: [  0.296976330000000,  0.125000000000000,  0.360268005000000 ]    mass: 112.411000    reduced_to: 129  - symbol: Cd # 130    coordinates: [  0.296976330000000,  0.625000000000000,  0.360268005000000 ]    mass: 112.411000    reduced_to: 129  - symbol: Cd # 131    coordinates: [  0.296976330000000,  0.125000000000000,  0.860268005000000 ]    mass: 112.411000    reduced_to: 129  - symbol: Cd # 132    coordinates: [  0.296976330000000,  0.625000000000000,  0.860268005000000 ]    mass: 112.411000    reduced_to: 129  - symbol: Cd # 133    coordinates: [  0.203023670000000,  0.375000000000000,  0.110268005000000 ]    mass: 112.411000    reduced_to: 133  - symbol: Cd # 134    coordinates: [  0.203023670000000,  0.875000000000000,  0.110268005000000 ]    mass: 112.411000    reduced_to: 133  - symbol: Cd # 135    coordinates: [  0.203023670000000,  0.375000000000000,  0.610268005000000 ]    mass: 112.411000    reduced_to: 133  - symbol: Cd # 136    coordinates: [  0.203023670000000,  0.875000000000000,  0.610268005000000 ]    mass: 112.411000    reduced_to: 133  - symbol: Cd # 137    coordinates: [  0.703023670000000,  0.375000000000000,  0.139731995000000 ]    mass: 112.411000    reduced_to: 137  - symbol: Cd # 138    coordinates: [  0.703023670000000,  0.875000000000000,  0.139731995000000 ]    mass: 112.411000    reduced_to: 137  - symbol: Cd # 139    coordinates: [  0.703023670000000,  0.375000000000000,  0.639731995000000 ]    mass: 112.411000    reduced_to: 137  - symbol: Cd # 140    coordinates: [  0.703023670000000,  0.875000000000000,  0.639731995000000 ]    mass: 112.411000    reduced_to: 137  - symbol: Cd # 141    coordinates: [  0.796976330000000,  0.125000000000000,  0.389731995000000 ]    mass: 112.411000    reduced_to: 141  - symbol: Cd # 142    coordinates: [  0.796976330000000,  0.625000000000000,  0.389731995000000 ]    mass: 112.411000    reduced_to: 141  - symbol: Cd # 143    coordinates: [  0.796976330000000,  0.125000000000000,  0.889731995000000 ]    mass: 112.411000    reduced_to: 141  - symbol: Cd # 144    coordinates: [  0.796976330000000,  0.625000000000000,  0.889731995000000 ]    mass: 112.411000    reduced_to: 141displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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