# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/65c628af-8e79-41e7-81f8-7d970b15b417/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 Cd2SiO4 / Fddd (70) / materials id 4530](https://mdr.nims.go.jp/datasets/2460f479-c755-4d51-b8cc-e2b86c9c98a0)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.921427260000000,     5.940344965000000 ] # a  - [     3.005176715000000,     0.000000000000000,     5.940344965000000 ] # b  - [     3.005176715000000,     4.921427260000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.414698240000000,  0.936875160000000,  0.875294760000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.773131840000000,  0.875294760000000,  0.936875160000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.875294760000000,  0.773131840000000,  0.414698240000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.936875160000000,  0.414698240000000,  0.773131840000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.835301760000000,  0.313124840000000,  0.374705240000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.476868160000000,  0.374705240000000,  0.313124840000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.313124840000000,  0.835301760000000,  0.476868160000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.374705240000000,  0.476868160000000,  0.835301760000000 ]    mass: 15.999400  - symbol: Si # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Cd # 11    coordinates: [  0.434946620000000,  0.065053380000000,  0.434946620000000 ]    mass: 112.411000  - symbol: Cd # 12    coordinates: [  0.065053380000000,  0.434946620000000,  0.065053380000000 ]    mass: 112.411000  - symbol: Cd # 13    coordinates: [  0.815053380000000,  0.184946620000000,  0.815053380000000 ]    mass: 112.411000  - symbol: Cd # 14    coordinates: [  0.184946620000000,  0.815053380000000,  0.184946620000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [    -0.166379566800284,     0.101596543763607,     0.084170195998037 ] # a*  - [     0.166379566800284,    -0.101596543763607,     0.084170195998037 ] # b*  - [     0.166379566800284,     0.101596543763607,    -0.084170195998037 ] # c*unit_cell:  lattice:  - [     6.010353430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.842854519999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.880689930000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.906084960000000,  0.644996500000000,  0.675786700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.906084960000000,  0.855003500000000,  0.824213300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.593915040000000,  0.644996500000000,  0.824213300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.093915040000000,  0.355003500000000,  0.675786700000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.843915040000000,  0.605003500000000,  0.074213300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.843915040000000,  0.394996500000000,  0.925786700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.656084960000000,  0.894996500000000,  0.074213300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.156084960000000,  0.605003500000000,  0.925786700000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.906084960000000,  0.144996500000000,  0.175786700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.906084960000000,  0.355003500000000,  0.324213300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.593915040000000,  0.144996500000000,  0.324213300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.093915040000000,  0.855003500000000,  0.175786700000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.843915040000000,  0.105003500000000,  0.574213300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.843915040000000,  0.894996500000000,  0.425786700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.656084960000000,  0.394996500000000,  0.574213300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.156084960000000,  0.105003500000000,  0.425786700000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.406084960000000,  0.644996500000000,  0.175786700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.406084960000000,  0.855003500000000,  0.324213300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.093915040000000,  0.644996500000000,  0.324213300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.593915040000000,  0.355003500000000,  0.175786700000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.343915040000000,  0.605003500000000,  0.574213300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.343915040000000,  0.394996500000000,  0.425786700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.156084960000000,  0.894996500000000,  0.574213300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.656084960000000,  0.605003500000000,  0.425786700000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.406084960000000,  0.144996500000000,  0.675786700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.406084960000000,  0.355003500000000,  0.824213300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.093915040000000,  0.144996500000000,  0.824213300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.593915040000000,  0.855003500000000,  0.675786700000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.343915040000000,  0.105003500000000,  0.074213300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.343915040000000,  0.894996500000000,  0.925786700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.156084960000000,  0.394996500000000,  0.074213300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.656084960000000,  0.105003500000000,  0.925786700000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Si # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Cd # 41    coordinates: [  0.750000000000000,  0.434946620000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 42    coordinates: [  0.250000000000000,  0.565053380000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 43    coordinates: [  0.000000000000000,  0.815053380000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 44    coordinates: [  0.500000000000000,  0.684946620000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 44  - symbol: Cd # 45    coordinates: [  0.750000000000000,  0.934946620000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 46    coordinates: [  0.250000000000000,  0.065053380000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 47    coordinates: [  0.000000000000000,  0.315053380000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 48    coordinates: [  0.500000000000000,  0.184946620000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 44  - symbol: Cd # 49    coordinates: [  0.250000000000000,  0.434946620000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 50    coordinates: [  0.750000000000000,  0.565053380000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 51    coordinates: [  0.500000000000000,  0.815053380000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 52    coordinates: [  0.000000000000000,  0.684946620000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 44  - symbol: Cd # 53    coordinates: [  0.250000000000000,  0.934946620000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 54    coordinates: [  0.750000000000000,  0.065053380000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 55    coordinates: [  0.500000000000000,  0.315053380000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 56    coordinates: [  0.000000000000000,  0.184946620000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 44supercell:  lattice:  - [    12.020706860000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.842854519999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.880689930000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.453042480000000,  0.644996500000000,  0.675786700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.953042480000000,  0.644996500000000,  0.675786700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.453042480000000,  0.855003500000000,  0.824213300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.953042480000000,  0.855003500000000,  0.824213300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.296957520000000,  0.644996500000000,  0.824213300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.796957520000000,  0.644996500000000,  0.824213300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.046957520000000,  0.355003500000000,  0.675786700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.546957520000000,  0.355003500000000,  0.675786700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.421957520000000,  0.605003500000000,  0.074213300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.921957520000000,  0.605003500000000,  0.074213300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.421957520000000,  0.394996500000000,  0.925786700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.921957520000000,  0.394996500000000,  0.925786700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.328042480000000,  0.894996500000000,  0.074213300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.828042480000000,  0.894996500000000,  0.074213300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.078042480000000,  0.605003500000000,  0.925786700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.578042480000000,  0.605003500000000,  0.925786700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.453042480000000,  0.144996500000000,  0.175786700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.953042480000000,  0.144996500000000,  0.175786700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.453042480000000,  0.355003500000000,  0.324213300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.953042480000000,  0.355003500000000,  0.324213300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.296957520000000,  0.144996500000000,  0.324213300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.796957520000000,  0.144996500000000,  0.324213300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.046957520000000,  0.855003500000000,  0.175786700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.546957520000000,  0.855003500000000,  0.175786700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.421957520000000,  0.105003500000000,  0.574213300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.921957520000000,  0.105003500000000,  0.574213300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.421957520000000,  0.894996500000000,  0.425786700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.921957520000000,  0.894996500000000,  0.425786700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.328042480000000,  0.394996500000000,  0.574213300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.828042480000000,  0.394996500000000,  0.574213300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.078042480000000,  0.105003500000000,  0.425786700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.578042480000000,  0.105003500000000,  0.425786700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 33    coordinates: [  0.203042480000000,  0.644996500000000,  0.175786700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.703042480000000,  0.644996500000000,  0.175786700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.203042480000000,  0.855003500000000,  0.324213300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 36    coordinates: [  0.703042480000000,  0.855003500000000,  0.324213300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 37    coordinates: [  0.046957520000000,  0.644996500000000,  0.324213300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.546957520000000,  0.644996500000000,  0.324213300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.296957520000000,  0.355003500000000,  0.175786700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.796957520000000,  0.355003500000000,  0.175786700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 41    coordinates: [  0.171957520000000,  0.605003500000000,  0.574213300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.671957520000000,  0.605003500000000,  0.574213300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.171957520000000,  0.394996500000000,  0.425786700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.671957520000000,  0.394996500000000,  0.425786700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 45    coordinates: [  0.078042480000000,  0.894996500000000,  0.574213300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.578042480000000,  0.894996500000000,  0.574213300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.328042480000000,  0.605003500000000,  0.425786700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.828042480000000,  0.605003500000000,  0.425786700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 49    coordinates: [  0.203042480000000,  0.144996500000000,  0.675786700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.703042480000000,  0.144996500000000,  0.675786700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.203042480000000,  0.355003500000000,  0.824213300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.703042480000000,  0.355003500000000,  0.824213300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 53    coordinates: [  0.046957520000000,  0.144996500000000,  0.824213300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.546957520000000,  0.144996500000000,  0.824213300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.296957520000000,  0.855003500000000,  0.675786700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.796957520000000,  0.855003500000000,  0.675786700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 57    coordinates: [  0.171957520000000,  0.105003500000000,  0.074213300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.671957520000000,  0.105003500000000,  0.074213300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 59    coordinates: [  0.171957520000000,  0.894996500000000,  0.925786700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.671957520000000,  0.894996500000000,  0.925786700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 61    coordinates: [  0.078042480000000,  0.394996500000000,  0.074213300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.578042480000000,  0.394996500000000,  0.074213300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 63    coordinates: [  0.328042480000000,  0.105003500000000,  0.925786700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.828042480000000,  0.105003500000000,  0.925786700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: Si # 65    coordinates: [  0.375000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 66    coordinates: [  0.875000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 69    coordinates: [  0.375000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 70    coordinates: [  0.875000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 71    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 72    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 73    coordinates: [  0.125000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 74    coordinates: [  0.625000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 75    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 77    coordinates: [  0.125000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 78    coordinates: [  0.625000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 79    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 80    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Cd # 81    coordinates: [  0.375000000000000,  0.434946620000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 82    coordinates: [  0.875000000000000,  0.434946620000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 83    coordinates: [  0.125000000000000,  0.565053380000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 83  - symbol: Cd # 84    coordinates: [  0.625000000000000,  0.565053380000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 83  - symbol: Cd # 85    coordinates: [  0.000000000000000,  0.815053380000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 86    coordinates: [  0.500000000000000,  0.815053380000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 87    coordinates: [  0.250000000000000,  0.684946620000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 87  - symbol: Cd # 88    coordinates: [  0.750000000000000,  0.684946620000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 87  - symbol: Cd # 89    coordinates: [  0.375000000000000,  0.934946620000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 90    coordinates: [  0.875000000000000,  0.934946620000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 91    coordinates: [  0.125000000000000,  0.065053380000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 83  - symbol: Cd # 92    coordinates: [  0.625000000000000,  0.065053380000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 83  - symbol: Cd # 93    coordinates: [  0.000000000000000,  0.315053380000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 94    coordinates: [  0.500000000000000,  0.315053380000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 95    coordinates: [  0.250000000000000,  0.184946620000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 87  - symbol: Cd # 96    coordinates: [  0.750000000000000,  0.184946620000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 87  - symbol: Cd # 97    coordinates: [  0.125000000000000,  0.434946620000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 98    coordinates: [  0.625000000000000,  0.434946620000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 99    coordinates: [  0.375000000000000,  0.565053380000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 83  - symbol: Cd # 100    coordinates: [  0.875000000000000,  0.565053380000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 83  - symbol: Cd # 101    coordinates: [  0.250000000000000,  0.815053380000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 102    coordinates: [  0.750000000000000,  0.815053380000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 103    coordinates: [  0.000000000000000,  0.684946620000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 87  - symbol: Cd # 104    coordinates: [  0.500000000000000,  0.684946620000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 87  - symbol: Cd # 105    coordinates: [  0.125000000000000,  0.934946620000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 106    coordinates: [  0.625000000000000,  0.934946620000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 81  - symbol: Cd # 107    coordinates: [  0.375000000000000,  0.065053380000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 83  - symbol: Cd # 108    coordinates: [  0.875000000000000,  0.065053380000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 83  - symbol: Cd # 109    coordinates: [  0.250000000000000,  0.315053380000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 110    coordinates: [  0.750000000000000,  0.315053380000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 111    coordinates: [  0.000000000000000,  0.184946620000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 87  - symbol: Cd # 112    coordinates: [  0.500000000000000,  0.184946620000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 87displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1422472700000000,  0.0798175800000000,  0.0924614600000000 ]  - [   0.0022458600000000, -0.0003895900000000, -0.0002788000000000 ]  - [  -0.0071674800000000,  0.0015199500000000,  0.0012296000000000 ]  - [   0.0018725200000000,  0.0006957000000000,  0.0005138400000000 ]  - [   0.0177453400000000, -0.0021289000000000, -0.0272199800000000 ]  - [   0.0024894200000000,  0.0004392700000000,  0.0006870900000000 ]  - [   0.0012531100000000,  0.0001883000000000,  0.0003254300000000 ]  - [  -0.0010930100000000, -0.0055733000000000, -0.0003325700000000 ]  - [  -0.0033273700000000,  0.0007511200000000, -0.0000405200000000 ]  - [   0.0011524800000000,  0.0000993200000000, -0.0004347400000000 ]  - [  -0.0020439800000000, -0.0000978000000000, -0.0007028200000000 ]  - 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