# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b96e077-2c1e-4f95-808c-137bcad9bf97/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 Sm3Ga5O12 / Ia-3d (230) / materials id 5800](https://mdr.nims.go.jp/datasets/3669555e-6544-4a6e-83da-f2c9d5ad8367)

## 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:  - [    -6.203759670000000,     6.203759670000000,     6.203759670000000 ] # a  - [     6.203759670000000,    -6.203759670000000,     6.203759670000000 ] # b  - [     6.203759670000000,     6.203759670000000,    -6.203759670000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.474311790000000,  0.594745050000000,  0.177909020000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.322090980000000,  0.916836030000000,  0.296402770000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.594745050000000,  0.177909020000000,  0.474311790000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.583163970000000,  0.905254950000000,  0.379566740000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.120433260000000,  0.594745050000000,  0.916836030000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.177909020000000,  0.474311790000000,  0.594745050000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.177909020000000,  0.203597230000000,  0.583163970000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.203597230000000,  0.120433260000000,  0.025688210000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.379566740000000,  0.296402770000000,  0.474311790000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.916836030000000,  0.120433260000000,  0.594745050000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.296402770000000,  0.474311790000000,  0.379566740000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.203597230000000,  0.583163970000000,  0.177909020000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.474311790000000,  0.379566740000000,  0.296402770000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.905254950000000,  0.025688210000000,  0.322090980000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.025688210000000,  0.322090980000000,  0.905254950000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.594745050000000,  0.916836030000000,  0.120433260000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.583163970000000,  0.177909020000000,  0.203597230000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.025688210000000,  0.203597230000000,  0.120433260000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.916836030000000,  0.296402770000000,  0.322090980000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.620433260000000,  0.703597230000000,  0.525688210000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.120433260000000,  0.025688210000000,  0.203597230000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.296402770000000,  0.322090980000000,  0.916836030000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.905254950000000,  0.379566740000000,  0.583163970000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.322090980000000,  0.905254950000000,  0.025688210000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.525688210000000,  0.405254950000000,  0.822090980000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.677909020000000,  0.083163970000000,  0.703597230000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.405254950000000,  0.822090980000000,  0.525688210000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.416836030000000,  0.094745050000000,  0.620433260000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.879566740000000,  0.405254950000000,  0.083163970000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.822090980000000,  0.525688210000000,  0.405254950000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.822090980000000,  0.796402770000000,  0.416836030000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.796402770000000,  0.879566740000000,  0.974311790000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.677909020000000,  0.094745050000000,  0.974311790000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.094745050000000,  0.620433260000000,  0.416836030000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.703597230000000,  0.677909020000000,  0.083163970000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.620433260000000,  0.416836030000000,  0.094745050000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.879566740000000,  0.974311790000000,  0.796402770000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.083163970000000,  0.703597230000000,  0.677909020000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.974311790000000,  0.796402770000000,  0.879566740000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.416836030000000,  0.822090980000000,  0.796402770000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.405254950000000,  0.083163970000000,  0.879566740000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.974311790000000,  0.677909020000000,  0.094745050000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.094745050000000,  0.974311790000000,  0.677909020000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.525688210000000,  0.620433260000000,  0.703597230000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.796402770000000,  0.416836030000000,  0.822090980000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.703597230000000,  0.525688210000000,  0.620433260000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.083163970000000,  0.879566740000000,  0.405254950000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.379566740000000,  0.583163970000000,  0.905254950000000 ]    mass: 15.999400  - symbol: Ga # 49    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 69.723000  - symbol: Ga # 50    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 51    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000  - symbol: Ga # 52    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 53    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 54    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 55    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 56    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 57    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 58    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000  - symbol: Ga # 59    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 60    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 69.723000  - symbol: Ga # 61    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 65    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 66    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 67    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 68    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Sm # 69    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 150.360000  - symbol: Sm # 70    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 71    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Sm # 72    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 150.360000  - symbol: Sm # 73    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 150.360000  - symbol: Sm # 74    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 150.360000  - symbol: Sm # 75    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 150.360000  - symbol: Sm # 76    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Sm # 77    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 78    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 150.360000  - symbol: Sm # 79    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 150.360000  - symbol: Sm # 80    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.080596287831376,     0.080596287831376 ] # a*  - [     0.080596287831376,     0.000000000000000,     0.080596287831376 ] # b*  - [     0.080596287831376,     0.080596287831376,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.407519340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.407519340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.407519340000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.149171140000000,  0.028737880000000,  0.445573910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.445573910000000,  0.850828860000000,  0.471262120000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.528737880000000,  0.945573910000000,  0.649171140000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.350828860000000,  0.028737880000000,  0.554426090000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.695573910000000,  0.221262120000000,  0.899171140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.945573910000000,  0.649171140000000,  0.528737880000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.804426090000000,  0.778737880000000,  0.399171140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.471262120000000,  0.554426090000000,  0.649171140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.695573910000000,  0.778737880000000,  0.600828860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.399171140000000,  0.195573910000000,  0.721262120000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.778737880000000,  0.600828860000000,  0.695573910000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.278737880000000,  0.899171140000000,  0.304426090000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.600828860000000,  0.695573910000000,  0.778737880000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.221262120000000,  0.100828860000000,  0.804426090000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.100828860000000,  0.804426090000000,  0.221262120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.221262120000000,  0.899171140000000,  0.695573910000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.399171140000000,  0.804426090000000,  0.778737880000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.649171140000000,  0.471262120000000,  0.554426090000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.350828860000000,  0.971262120000000,  0.945573910000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.304426090000000,  0.221262120000000,  0.399171140000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.554426090000000,  0.649171140000000,  0.471262120000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.971262120000000,  0.945573910000000,  0.350828860000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.528737880000000,  0.054426090000000,  0.850828860000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.304426090000000,  0.721262120000000,  0.600828860000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.850828860000000,  0.971262120000000,  0.554426090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.554426090000000,  0.149171140000000,  0.528737880000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.471262120000000,  0.054426090000000,  0.350828860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.649171140000000,  0.971262120000000,  0.445573910000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.304426090000000,  0.778737880000000,  0.100828860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.054426090000000,  0.350828860000000,  0.471262120000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.195573910000000,  0.221262120000000,  0.600828860000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.528737880000000,  0.445573910000000,  0.350828860000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.695573910000000,  0.278737880000000,  0.399171140000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.471262120000000,  0.945573910000000,  0.149171140000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.028737880000000,  0.054426090000000,  0.649171140000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.445573910000000,  0.649171140000000,  0.971262120000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.445573910000000,  0.350828860000000,  0.528737880000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.649171140000000,  0.028737880000000,  0.054426090000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.350828860000000,  0.528737880000000,  0.445573910000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.600828860000000,  0.195573910000000,  0.221262120000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.778737880000000,  0.100828860000000,  0.304426090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.899171140000000,  0.195573910000000,  0.778737880000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.778737880000000,  0.899171140000000,  0.195573910000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.399171140000000,  0.304426090000000,  0.221262120000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.721262120000000,  0.100828860000000,  0.695573910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.221262120000000,  0.399171140000000,  0.304426090000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.600828860000000,  0.804426090000000,  0.278737880000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.554426090000000,  0.350828860000000,  0.028737880000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.649171140000000,  0.528737880000000,  0.945573910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.945573910000000,  0.350828860000000,  0.971262120000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.028737880000000,  0.445573910000000,  0.149171140000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.850828860000000,  0.528737880000000,  0.054426090000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.195573910000000,  0.721262120000000,  0.399171140000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.445573910000000,  0.149171140000000,  0.028737880000000 ]    mass: 15.999400    reduced_to: 6  - 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