# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5b6a23c-1a54-48ab-b61e-f14ab9278386/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 / Im-3m (229) / materials id 600033](https://mdr.nims.go.jp/datasets/f967badd-2cad-4645-9893-ea1c67f2b6ff)

## 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: "Im-3m"  number: 229  Hall_symbol: "-I 4 2 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:  - [    -4.489375180000000,     4.489375180000000,     4.489375180000000 ] # a  - [     4.489375180000000,    -4.489375180000000,     4.489375180000000 ] # b  - [     4.489375180000000,     4.489375180000000,    -4.489375180000000 ] # c  points:  - symbol: Si # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 5    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 6    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: O  # 7    coordinates: [  0.295878320000000,  0.647939160000000,  0.647939160000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.647939160000000,  0.000000000000000,  0.352060840000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.647939160000000,  0.295878320000000,  0.647939160000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.352060840000000,  0.647939160000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.647939160000000,  0.352060840000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.647939160000000,  0.352060840000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.647939160000000,  0.647939160000000,  0.295878320000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.352060840000000,  0.704121680000000,  0.352060840000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.352060840000000,  0.647939160000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.352060840000000,  0.352060840000000,  0.704121680000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.352060840000000,  0.000000000000000,  0.647939160000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.704121680000000,  0.352060840000000,  0.352060840000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.111374073217913,     0.111374073217913 ] # a*  - [     0.111374073217913,     0.000000000000000,     0.111374073217913 ] # b*  - [     0.111374073217913,     0.111374073217913,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.978750359999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.978750359999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.978750359999999 ] # c  points:  - symbol: Si # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 6    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 6  - symbol: Si # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 9    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 10    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 11    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.147939160000000,  0.147939160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.852060840000000,  0.500000000000000,  0.147939160000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.147939160000000,  0.500000000000000,  0.147939160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.147939160000000,  0.852060840000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.852060840000000,  0.147939160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.852060840000000,  0.147939160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.147939160000000,  0.147939160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.352060840000000,  0.000000000000000,  0.352060840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.147939160000000,  0.852060840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.352060840000000,  0.352060840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.147939160000000,  0.500000000000000,  0.852060840000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.352060840000000,  0.352060840000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.647939160000000,  0.647939160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.352060840000000,  0.000000000000000,  0.647939160000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.647939160000000,  0.000000000000000,  0.647939160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.647939160000000,  0.352060840000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.352060840000000,  0.647939160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.352060840000000,  0.647939160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.647939160000000,  0.647939160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.852060840000000,  0.500000000000000,  0.852060840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.647939160000000,  0.352060840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.852060840000000,  0.852060840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.647939160000000,  0.000000000000000,  0.352060840000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.852060840000000,  0.852060840000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [     8.978750359999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.978750359999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.978750359999999 ] # c  points:  - symbol: Si # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 3    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 4    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 6    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 6  - symbol: Si # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 1  - symbol: Si # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 2  - symbol: Si # 9    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 3  - symbol: Si # 10    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 4  - symbol: Si # 11    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 5  - symbol: Si # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.147939160000000,  0.147939160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.852060840000000,  0.500000000000000,  0.147939160000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.147939160000000,  0.500000000000000,  0.147939160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.147939160000000,  0.852060840000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.852060840000000,  0.147939160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.852060840000000,  0.147939160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.147939160000000,  0.147939160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.352060840000000,  0.000000000000000,  0.352060840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.147939160000000,  0.852060840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.352060840000000,  0.352060840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.147939160000000,  0.500000000000000,  0.852060840000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.352060840000000,  0.352060840000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.647939160000000,  0.647939160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.352060840000000,  0.000000000000000,  0.647939160000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.647939160000000,  0.000000000000000,  0.647939160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.647939160000000,  0.352060840000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.352060840000000,  0.647939160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.352060840000000,  0.647939160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.647939160000000,  0.647939160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.852060840000000,  0.500000000000000,  0.852060840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.647939160000000,  0.352060840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.852060840000000,  0.852060840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.647939160000000,  0.000000000000000,  0.352060840000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.852060840000000,  0.852060840000000 ]    mass: 15.999400    reduced_to: 24displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.4726455500000000,  0.0000000000000000, -0.0091811400000000 ]  - [   0.0038158400000000,  0.0000000000000000, -0.0000174500000000 ]  - [  -0.0025147900000000, -0.0000198200000000, -0.0000004500000000 ]  - 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