# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49aa2fb6-b414-449a-bd7f-39884790aacb/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 Sc2Cd3(GeO4)3 / Ia-3d (230) / materials id 13771](https://mdr.nims.go.jp/datasets/7743a4c6-58ee-4d23-a66b-149796e04289)

## 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: "Ia-3d"  number: 230  Hall_symbol: "-I 4bd 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -6.235186190000000,     6.235186190000000,     6.235186190000000 ] # a  - [     6.235186190000000,    -6.235186190000000,     6.235186190000000 ] # b  - [     6.235186190000000,     6.235186190000000,    -6.235186190000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.708447100000000,  0.688987730000000,  0.086806430000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.413193570000000,  0.102181300000000,  0.621640670000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.811012270000000,  0.519459370000000,  0.397818700000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.791552900000000,  0.878359330000000,  0.980540630000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.791552900000000,  0.413193570000000,  0.811012270000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.980540630000000,  0.791552900000000,  0.878359330000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.397818700000000,  0.086806430000000,  0.878359330000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.878359330000000,  0.980540630000000,  0.791552900000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.102181300000000,  0.980540630000000,  0.688987730000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.621640670000000,  0.708447100000000,  0.519459370000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.519459370000000,  0.621640670000000,  0.708447100000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.413193570000000,  0.811012270000000,  0.791552900000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.878359330000000,  0.397818700000000,  0.086806430000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.980540630000000,  0.688987730000000,  0.102181300000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.811012270000000,  0.791552900000000,  0.413193570000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.086806430000000,  0.878359330000000,  0.397818700000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.688987730000000,  0.102181300000000,  0.980540630000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.102181300000000,  0.621640670000000,  0.413193570000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.397818700000000,  0.811012270000000,  0.519459370000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.897818700000000,  0.019459370000000,  0.311012270000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.519459370000000,  0.397818700000000,  0.811012270000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.688987730000000,  0.086806430000000,  0.708447100000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.621640670000000,  0.413193570000000,  0.102181300000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.708447100000000,  0.519459370000000,  0.621640670000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.291552900000000,  0.311012270000000,  0.913193570000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.586806430000000,  0.897818700000000,  0.378359330000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.188987730000000,  0.480540630000000,  0.602181300000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.208447100000000,  0.121640670000000,  0.019459370000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.208447100000000,  0.586806430000000,  0.188987730000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.019459370000000,  0.208447100000000,  0.121640670000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.602181300000000,  0.913193570000000,  0.121640670000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.121640670000000,  0.019459370000000,  0.208447100000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.291552900000000,  0.480540630000000,  0.378359330000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.378359330000000,  0.586806430000000,  0.897818700000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.311012270000000,  0.913193570000000,  0.291552900000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.913193570000000,  0.291552900000000,  0.311012270000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.480540630000000,  0.602181300000000,  0.188987730000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.602181300000000,  0.188987730000000,  0.480540630000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.897818700000000,  0.378359330000000,  0.586806430000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.311012270000000,  0.897818700000000,  0.019459370000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.913193570000000,  0.121640670000000,  0.602181300000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.188987730000000,  0.208447100000000,  0.586806430000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.019459370000000,  0.311012270000000,  0.897818700000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.121640670000000,  0.602181300000000,  0.913193570000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.586806430000000,  0.188987730000000,  0.208447100000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.480540630000000,  0.378359330000000,  0.291552900000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.378359330000000,  0.291552900000000,  0.480540630000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.086806430000000,  0.708447100000000,  0.688987730000000 ]    mass: 15.999400  - symbol: Sc # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Ge # 57    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 72.640000  - symbol: Ge # 58    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 59    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 60    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 72.640000  - symbol: Ge # 61    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 72.640000  - symbol: Ge # 62    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 72.640000  - symbol: Ge # 63    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 72.640000  - symbol: Ge # 64    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 72.640000  - symbol: Ge # 65    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 72.640000  - symbol: Ge # 66    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 72.640000  - symbol: Ge # 67    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Ge # 68    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 72.640000  - symbol: Cd # 69    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 112.411000  - symbol: Cd # 70    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 112.411000  - symbol: Cd # 71    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 112.411000  - symbol: Cd # 72    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 73    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 112.411000  - symbol: Cd # 74    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 112.411000  - symbol: Cd # 75    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 112.411000  - symbol: Cd # 76    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 112.411000  - symbol: Cd # 77    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 112.411000  - symbol: Cd # 78    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 112.411000  - symbol: Cd # 79    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 80    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.080190067267262,     0.080190067267262 ] # a*  - [     0.080190067267262,     0.000000000000000,     0.080190067267262 ] # b*  - [     0.080190067267262,     0.080190067267262,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.470372380000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.470372380000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.470372380000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.533673530000000,  0.553132900000000,  0.155314200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.155314200000000,  0.466326470000000,  0.946867100000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.553132900000000,  0.844685800000000,  0.966326470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.533673530000000,  0.446867100000000,  0.344685800000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.716326470000000,  0.094685800000000,  0.696867100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.344685800000000,  0.533673530000000,  0.446867100000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.283673530000000,  0.594685800000000,  0.803132900000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.446867100000000,  0.344685800000000,  0.533673530000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.283673530000000,  0.405314200000000,  0.696867100000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.303132900000000,  0.216326470000000,  0.405314200000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.405314200000000,  0.303132900000000,  0.216326470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.094685800000000,  0.696867100000000,  0.716326470000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.803132900000000,  0.283673530000000,  0.594685800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.405314200000000,  0.696867100000000,  0.283673530000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.696867100000000,  0.716326470000000,  0.094685800000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.594685800000000,  0.803132900000000,  0.283673530000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.696867100000000,  0.283673530000000,  0.405314200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.466326470000000,  0.946867100000000,  0.155314200000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.966326470000000,  0.553132900000000,  0.844685800000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.716326470000000,  0.594685800000000,  0.303132900000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.844685800000000,  0.966326470000000,  0.553132900000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.553132900000000,  0.155314200000000,  0.533673530000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.946867100000000,  0.155314200000000,  0.466326470000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.216326470000000,  0.405314200000000,  0.303132900000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.466326470000000,  0.446867100000000,  0.844685800000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.844685800000000,  0.533673530000000,  0.053132900000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.446867100000000,  0.155314200000000,  0.033673530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.466326470000000,  0.553132900000000,  0.655314200000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.283673530000000,  0.905314200000000,  0.303132900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.655314200000000,  0.466326470000000,  0.553132900000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.716326470000000,  0.405314200000000,  0.196867100000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.553132900000000,  0.655314200000000,  0.466326470000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.783673530000000,  0.594685800000000,  0.696867100000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.053132900000000,  0.844685800000000,  0.533673530000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.446867100000000,  0.844685800000000,  0.466326470000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.844685800000000,  0.466326470000000,  0.446867100000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.155314200000000,  0.033673530000000,  0.446867100000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.033673530000000,  0.446867100000000,  0.155314200000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.533673530000000,  0.053132900000000,  0.844685800000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.303132900000000,  0.716326470000000,  0.594685800000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.405314200000000,  0.196867100000000,  0.716326470000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.303132900000000,  0.283673530000000,  0.905314200000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.594685800000000,  0.303132900000000,  0.716326470000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.196867100000000,  0.716326470000000,  0.405314200000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.905314200000000,  0.303132900000000,  0.283673530000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.594685800000000,  0.696867100000000,  0.783673530000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.696867100000000,  0.783673530000000,  0.594685800000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.155314200000000,  0.533673530000000,  0.553132900000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.033673530000000,  0.053132900000000,  0.655314200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.655314200000000,  0.966326470000000,  0.446867100000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.053132900000000,  0.344685800000000,  0.466326470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.033673530000000,  0.946867100000000,  0.844685800000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.216326470000000,  0.594685800000000,  0.196867100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.844685800000000,  0.033673530000000,  0.946867100000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.783673530000000,  0.094685800000000,  0.303132900000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.946867100000000,  0.844685800000000,  0.033673530000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.783673530000000,  0.905314200000000,  0.196867100000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.803132900000000,  0.716326470000000,  0.905314200000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.905314200000000,  0.803132900000000,  0.716326470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.594685800000000,  0.196867100000000,  0.216326470000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.303132900000000,  0.783673530000000,  0.094685800000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.905314200000000,  0.196867100000000,  0.783673530000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.196867100000000,  0.216326470000000,  0.594685800000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.094685800000000,  0.303132900000000,  0.783673530000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.196867100000000,  0.783673530000000,  0.905314200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.966326470000000,  0.446867100000000,  0.655314200000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.466326470000000,  0.053132900000000,  0.344685800000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.216326470000000,  0.094685800000000,  0.803132900000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.344685800000000,  0.466326470000000,  0.053132900000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.053132900000000,  0.655314200000000,  0.033673530000000 ]    mass: 15.999400    reduced_to: 22  - 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symbol: Cd # 143    coordinates: [  0.875000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 143  - symbol: Cd # 144    coordinates: [  0.250000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 144  - symbol: Cd # 145    coordinates: [  0.750000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 145  - symbol: Cd # 146    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 146  - symbol: Cd # 147    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 147  - symbol: Cd # 148    coordinates: [  0.625000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 148  - symbol: Cd # 149    coordinates: [  0.625000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 137  - symbol: Cd # 150    coordinates: [  0.250000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 138  - symbol: Cd # 151    coordinates: [  0.750000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 139  - symbol: Cd # 152    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 140  - symbol: Cd # 153    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 141  - symbol: Cd # 154    coordinates: [  0.875000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 142  - symbol: Cd # 155    coordinates: [  0.375000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 143  - symbol: Cd # 156    coordinates: [  0.750000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 144  - symbol: Cd # 157    coordinates: [  0.250000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 145  - symbol: Cd # 158    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 146  - symbol: Cd # 159    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 147  - symbol: Cd # 160    coordinates: [  0.125000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 148supercell:  lattice:  - [    12.470372380000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.470372380000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.470372380000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.533673530000000,  0.553132900000000,  0.155314200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.155314200000000,  0.466326470000000,  0.946867100000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.553132900000000,  0.844685800000000,  0.966326470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.533673530000000,  0.446867100000000,  0.344685800000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.716326470000000,  0.094685800000000,  0.696867100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.344685800000000,  0.533673530000000,  0.446867100000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.283673530000000,  0.594685800000000,  0.803132900000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.446867100000000,  0.344685800000000,  0.533673530000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.283673530000000,  0.405314200000000,  0.696867100000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.303132900000000,  0.216326470000000,  0.405314200000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.405314200000000,  0.303132900000000,  0.216326470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.094685800000000,  0.696867100000000,  0.716326470000000 ]    mass: 15.999400    reduced_to: 12  - 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