# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c2d367fc-212e-45c6-99ef-bf97dbc94709/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 Mg2SnO4 / Fd-3m (227) / materials id 973261](https://mdr.nims.go.jp/datasets/26c39f70-e1bf-4885-a6f4-81fe75dd32ed)

## 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,     4.294758265000000,     4.294758265000000 ] # a  - [     4.294758265000000,     0.000000000000000,     4.294758265000000 ] # b  - [     4.294758265000000,     4.294758265000000,     0.000000000000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 24.305000  - symbol: Sn # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 118.710000  - symbol: O  # 7    coordinates: [  0.898408580000000,  0.367197140000000,  0.367197140000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.367197140000000,  0.367197140000000,  0.898408580000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.367197140000000,  0.898408580000000,  0.367197140000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.882802860000000,  0.882802860000000,  0.882802860000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.367197140000000,  0.367197140000000,  0.367197140000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.351591420000000,  0.882802860000000,  0.882802860000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.882802860000000,  0.882802860000000,  0.351591420000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.882802860000000,  0.351591420000000,  0.882802860000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.116420987899304,     0.116420987899304,     0.116420987899304 ] # a*  - [     0.116420987899304,    -0.116420987899304,     0.116420987899304 ] # b*  - [     0.116420987899304,     0.116420987899304,    -0.116420987899304 ] # c*unit_cell:  lattice:  - [     8.589516529999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.589516529999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.589516529999999 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 7    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 8    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 9    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 10    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 11    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 12    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 14    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 15    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 16    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Sn # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 18    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 18  - symbol: Sn # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 20    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 18  - symbol: Sn # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 22    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 18  - symbol: Sn # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 24    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 18  - symbol: O  # 25    coordinates: [  0.867197140000000,  0.632802860000000,  0.132802860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.632802860000000,  0.632802860000000,  0.367197140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.632802860000000,  0.867197140000000,  0.132802860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.382802860000000,  0.882802860000000,  0.382802860000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.867197140000000,  0.867197140000000,  0.367197140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.382802860000000,  0.117197140000000,  0.617197140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.617197140000000,  0.117197140000000,  0.382802860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.617197140000000,  0.882802860000000,  0.617197140000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.867197140000000,  0.132802860000000,  0.632802860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.632802860000000,  0.132802860000000,  0.867197140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.632802860000000,  0.367197140000000,  0.632802860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.382802860000000,  0.382802860000000,  0.882802860000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.867197140000000,  0.367197140000000,  0.867197140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.382802860000000,  0.617197140000000,  0.117197140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.617197140000000,  0.617197140000000,  0.882802860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.617197140000000,  0.382802860000000,  0.117197140000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.367197140000000,  0.632802860000000,  0.632802860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.132802860000000,  0.632802860000000,  0.867197140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.132802860000000,  0.867197140000000,  0.632802860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.882802860000000,  0.882802860000000,  0.882802860000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.367197140000000,  0.867197140000000,  0.867197140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.882802860000000,  0.117197140000000,  0.117197140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.117197140000000,  0.117197140000000,  0.882802860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.117197140000000,  0.882802860000000,  0.117197140000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.367197140000000,  0.132802860000000,  0.132802860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.132802860000000,  0.132802860000000,  0.367197140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.132802860000000,  0.367197140000000,  0.132802860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.882802860000000,  0.382802860000000,  0.382802860000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.367197140000000,  0.367197140000000,  0.367197140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.882802860000000,  0.617197140000000,  0.617197140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.117197140000000,  0.617197140000000,  0.382802860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.117197140000000,  0.382802860000000,  0.617197140000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     8.589516529999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.589516529999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.589516529999999 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 7    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 8    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 9    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 10    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 11    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 12    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 14    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 15    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 16    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Sn # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 18    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 18  - symbol: Sn # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 20    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 18  - symbol: Sn # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 22    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 18  - symbol: Sn # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 17  - symbol: Sn # 24    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 18  - symbol: O  # 25    coordinates: [  0.867197140000000,  0.632802860000000,  0.132802860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.632802860000000,  0.632802860000000,  0.367197140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.632802860000000,  0.867197140000000,  0.132802860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.382802860000000,  0.882802860000000,  0.382802860000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.867197140000000,  0.867197140000000,  0.367197140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.382802860000000,  0.117197140000000,  0.617197140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.617197140000000,  0.117197140000000,  0.382802860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.617197140000000,  0.882802860000000,  0.617197140000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.867197140000000,  0.132802860000000,  0.632802860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.632802860000000,  0.132802860000000,  0.867197140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 35    coordinates: [  0.632802860000000,  0.367197140000000,  0.632802860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 36    coordinates: [  0.382802860000000,  0.382802860000000,  0.882802860000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.867197140000000,  0.367197140000000,  0.867197140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.382802860000000,  0.617197140000000,  0.117197140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 39    coordinates: [  0.617197140000000,  0.617197140000000,  0.882802860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 40    coordinates: [  0.617197140000000,  0.382802860000000,  0.117197140000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 41    coordinates: [  0.367197140000000,  0.632802860000000,  0.632802860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.132802860000000,  0.632802860000000,  0.867197140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.132802860000000,  0.867197140000000,  0.632802860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.882802860000000,  0.882802860000000,  0.882802860000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.367197140000000,  0.867197140000000,  0.867197140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.882802860000000,  0.117197140000000,  0.117197140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.117197140000000,  0.117197140000000,  0.882802860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.117197140000000,  0.882802860000000,  0.117197140000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 49    coordinates: [  0.367197140000000,  0.132802860000000,  0.132802860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.132802860000000,  0.132802860000000,  0.367197140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.132802860000000,  0.367197140000000,  0.132802860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.882802860000000,  0.382802860000000,  0.382802860000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.367197140000000,  0.367197140000000,  0.367197140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.882802860000000,  0.617197140000000,  0.617197140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.117197140000000,  0.617197140000000,  0.382802860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.117197140000000,  0.382802860000000,  0.617197140000000 ]    mass: 15.999400    reduced_to: 32displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1096648600000000, -0.0119770900000000, -0.0119770900000000 ]  - [   0.0059964100000000,  0.0006282900000000,  0.0133397900000000 ]  - [   0.0000640700000000,  0.0003666600000000, -0.0006986800000000 ]  - [  -0.0042403900000000, -0.0006482200000000, -0.0006482200000000 ]  - [  -0.0009023300000000, -0.0000977000000000, -0.0000977000000000 ]  - [   0.0000571900000000, -0.0007046900000000,  0.0003747400000000 ]  - [   0.0059524000000000,  0.0132008800000000,  0.0006275800000000 ]  - [  -0.0042436000000000, -0.0006076200000000, -0.0006076200000000 ]  - [   0.0002519100000000, -0.0000975100000000, -0.0013858600000000 ]  - [   0.0059524000000000,  0.0006275800000000,  0.0132008800000000 ]  - [   0.0059964100000000,  0.0133397900000000,  0.0006282900000000 ]  - 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