# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5398672d-f883-4244-8114-fb05b575a98e/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 SiO2 / Fddd (70) / materials id 555483](https://mdr.nims.go.jp/datasets/1dcbbc8e-c451-4b7a-8de1-698e8ee66226)

## 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,     4.741473630000000,     7.400513420000000 ] # a  - [     2.369081765000000,     0.000000000000000,     7.400513420000000 ] # b  - [     2.369081765000000,     4.741473630000000,     0.000000000000000 ] # c  points:  - symbol: Si # 1    coordinates: [  0.063138630000000,  0.063138630000000,  0.436861370000000 ]    mass: 28.085500  - symbol: Si # 2    coordinates: [  0.813138630000000,  0.813138630000000,  0.186861370000000 ]    mass: 28.085500  - symbol: Si # 3    coordinates: [  0.186861370000000,  0.186861370000000,  0.813138630000000 ]    mass: 28.085500  - symbol: Si # 4    coordinates: [  0.436861370000000,  0.436861370000000,  0.063138630000000 ]    mass: 28.085500  - symbol: O  # 5    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.314106760000000,  0.685893240000000,  0.314106760000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.685893240000000,  0.314106760000000,  0.685893240000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.564106760000000,  0.935893240000000,  0.564106760000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.935893240000000,  0.564106760000000,  0.935893240000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.211052234408634,     0.105452447702425,     0.067562879981913 ] # a*  - [     0.211052234408634,    -0.105452447702425,     0.067562879981913 ] # b*  - [     0.211052234408634,     0.105452447702425,    -0.067562879981913 ] # c*unit_cell:  lattice:  - [     4.738163530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.482947260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.801026840000000 ] # c  points:  - symbol: Si # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.563138630000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.313138630000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.186861370000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.436861370000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.063138630000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.813138630000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.686861370000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.936861370000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.063138630000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.813138630000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.686861370000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.936861370000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 13    coordinates: [  0.750000000000000,  0.250000000000000,  0.563138630000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.313138630000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.186861370000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 16    coordinates: [  0.250000000000000,  0.250000000000000,  0.436861370000000 ]    mass: 28.085500    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.814106760000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.685893240000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.564106760000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.435893240000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 27    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.314106760000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.185893240000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 31    coordinates: [  0.250000000000000,  0.064106760000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 32    coordinates: [  0.750000000000000,  0.935893240000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 33    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 34    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 35    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.814106760000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.685893240000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 39    coordinates: [  0.750000000000000,  0.564106760000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.250000000000000,  0.435893240000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 41    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.500000000000000,  0.314106760000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.185893240000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.750000000000000,  0.064106760000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.250000000000000,  0.935893240000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [     9.476327059999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.482947260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.801026840000000 ] # c  points:  - symbol: Si # 1    coordinates: [  0.125000000000000,  0.750000000000000,  0.563138630000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.625000000000000,  0.750000000000000,  0.563138630000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.313138630000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.313138630000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.186861370000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 6    coordinates: [  0.750000000000000,  0.500000000000000,  0.186861370000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 7    coordinates: [  0.375000000000000,  0.750000000000000,  0.436861370000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 8    coordinates: [  0.875000000000000,  0.750000000000000,  0.436861370000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 9    coordinates: [  0.125000000000000,  0.250000000000000,  0.063138630000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 10    coordinates: [  0.625000000000000,  0.250000000000000,  0.063138630000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.813138630000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.813138630000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 13    coordinates: [  0.250000000000000,  0.000000000000000,  0.686861370000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.686861370000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 15    coordinates: [  0.375000000000000,  0.250000000000000,  0.936861370000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 16    coordinates: [  0.875000000000000,  0.250000000000000,  0.936861370000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 17    coordinates: [  0.375000000000000,  0.750000000000000,  0.063138630000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 18    coordinates: [  0.875000000000000,  0.750000000000000,  0.063138630000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.813138630000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.813138630000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.686861370000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.686861370000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 23    coordinates: [  0.125000000000000,  0.750000000000000,  0.936861370000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 24    coordinates: [  0.625000000000000,  0.750000000000000,  0.936861370000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 25    coordinates: [  0.375000000000000,  0.250000000000000,  0.563138630000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 26    coordinates: [  0.875000000000000,  0.250000000000000,  0.563138630000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 27    coordinates: [  0.250000000000000,  0.000000000000000,  0.313138630000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 28    coordinates: [  0.750000000000000,  0.000000000000000,  0.313138630000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.186861370000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.186861370000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 31    coordinates: [  0.125000000000000,  0.250000000000000,  0.436861370000000 ]    mass: 28.085500    reduced_to: 7  - symbol: Si # 32    coordinates: [  0.625000000000000,  0.250000000000000,  0.436861370000000 ]    mass: 28.085500    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.312500000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.812500000000000,  0.875000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.312500000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.812500000000000,  0.625000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.187500000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.687500000000000,  0.375000000000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.437500000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.937500000000000,  0.625000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.814106760000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.814106760000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.685893240000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.685893240000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.125000000000000,  0.564106760000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.625000000000000,  0.564106760000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.375000000000000,  0.435893240000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.875000000000000,  0.435893240000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.312500000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 50    coordinates: [  0.812500000000000,  0.375000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 51    coordinates: [  0.312500000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 52    coordinates: [  0.812500000000000,  0.125000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 53    coordinates: [  0.187500000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 54    coordinates: [  0.687500000000000,  0.875000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.437500000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 56    coordinates: [  0.937500000000000,  0.125000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.314106760000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.314106760000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 59    coordinates: [  0.250000000000000,  0.185893240000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 60    coordinates: [  0.750000000000000,  0.185893240000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 61    coordinates: [  0.125000000000000,  0.064106760000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 62    coordinates: [  0.625000000000000,  0.064106760000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 63    coordinates: [  0.375000000000000,  0.935893240000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 64    coordinates: [  0.875000000000000,  0.935893240000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 65    coordinates: [  0.062500000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 66    coordinates: [  0.562500000000000,  0.875000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 67    coordinates: [  0.062500000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 68    coordinates: [  0.562500000000000,  0.625000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 69    coordinates: [  0.437500000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 70    coordinates: [  0.937500000000000,  0.375000000000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 71    coordinates: [  0.187500000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 72    coordinates: [  0.687500000000000,  0.625000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 73    coordinates: [  0.250000000000000,  0.814106760000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - 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