# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/18e307c4-d8e3-4e5e-96a2-fc92b3f2fe2e/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 Nb2Cd2O7 / Fd-3m (227) / materials id 5472](https://mdr.nims.go.jp/datasets/819cb629-8d78-47e0-89a7-2a9078df91b6)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.218086145000000,     5.218086145000000 ] # a  - [     5.218086145000000,     0.000000000000000,     5.218086145000000 ] # b  - [     5.218086145000000,     5.218086145000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.805588460000000,  0.194411540000000,  0.194411540000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.055588460000000,  0.444411540000000,  0.444411540000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.805588460000000,  0.805588460000000,  0.194411540000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.805588460000000,  0.194411540000000,  0.805588460000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.194411540000000,  0.805588460000000,  0.194411540000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.194411540000000,  0.194411540000000,  0.805588460000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.194411540000000,  0.805588460000000,  0.805588460000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.055588460000000,  0.444411540000000,  0.055588460000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.444411540000000,  0.055588460000000,  0.444411540000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.444411540000000,  0.055588460000000,  0.055588460000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.055588460000000,  0.055588460000000,  0.444411540000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.444411540000000,  0.444411540000000,  0.055588460000000 ]    mass: 15.999400  - symbol: Nb # 15    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 92.906380  - symbol: Nb # 17    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 92.906380  - symbol: Nb # 18    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 92.906380  - symbol: Cd # 19    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 112.411000  - symbol: Cd # 20    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 112.411000  - symbol: Cd # 21    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 112.411000  - symbol: Cd # 22    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [    -0.095820572161137,     0.095820572161137,     0.095820572161137 ] # a*  - [     0.095820572161137,    -0.095820572161137,     0.095820572161137 ] # b*  - [     0.095820572161137,     0.095820572161137,    -0.095820572161137 ] # c*unit_cell:  lattice:  - [    10.436172290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.436172290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.436172290000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.694411540000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.444411540000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.305588460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.805588460000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.694411540000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.194411540000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.805588460000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.555588460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.444411540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.555588460000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.055588460000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.944411540000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.694411540000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.444411540000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.805588460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.305588460000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.194411540000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.694411540000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.805588460000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.055588460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.250000000000000,  0.944411540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.555588460000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.555588460000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.250000000000000,  0.250000000000000,  0.444411540000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 31    coordinates: [  0.194411540000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.944411540000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.805588460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.805588460000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.694411540000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.694411540000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 37    coordinates: [  0.305588460000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.250000000000000,  0.555588460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 39    coordinates: [  0.750000000000000,  0.444411540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.055588460000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 41    coordinates: [  0.250000000000000,  0.750000000000000,  0.555588460000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.750000000000000,  0.750000000000000,  0.444411540000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 45    coordinates: [  0.194411540000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 46    coordinates: [  0.944411540000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.305588460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.305588460000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.194411540000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.194411540000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 51    coordinates: [  0.305588460000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 52    coordinates: [  0.250000000000000,  0.055588460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 53    coordinates: [  0.750000000000000,  0.944411540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 54    coordinates: [  0.055588460000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 55    coordinates: [  0.250000000000000,  0.250000000000000,  0.055588460000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.944411540000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Nb # 57    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 58    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 92.906380    reduced_to: 58  - symbol: Nb # 59    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 92.906380    reduced_to: 59  - symbol: Nb # 60    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 92.906380    reduced_to: 60  - symbol: Nb # 61    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 62    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 92.906380    reduced_to: 58  - symbol: Nb # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 92.906380    reduced_to: 59  - symbol: Nb # 64    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 92.906380    reduced_to: 60  - symbol: Nb # 65    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 66    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 92.906380    reduced_to: 58  - symbol: Nb # 67    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 92.906380    reduced_to: 59  - symbol: Nb # 68    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 92.906380    reduced_to: 60  - symbol: Nb # 69    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 70    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 92.906380    reduced_to: 58  - symbol: Nb # 71    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 92.906380    reduced_to: 59  - symbol: Nb # 72    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 92.906380    reduced_to: 60  - symbol: Cd # 73    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 74    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 74  - symbol: Cd # 75    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 75  - symbol: Cd # 76    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 76  - symbol: Cd # 77    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 78    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 74  - symbol: Cd # 79    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 75  - symbol: Cd # 80    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 76  - symbol: Cd # 81    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 82    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 74  - symbol: Cd # 83    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 75  - symbol: Cd # 84    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 76  - symbol: Cd # 85    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 86    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 74  - symbol: Cd # 87    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 75  - symbol: Cd # 88    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 76supercell:  lattice:  - [    10.436172290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.436172290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.436172290000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.694411540000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.444411540000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.305588460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.805588460000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.694411540000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.194411540000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.805588460000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.555588460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.444411540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.555588460000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.055588460000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.944411540000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.694411540000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.444411540000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.805588460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.305588460000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.194411540000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.694411540000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.805588460000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.055588460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - 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