# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1940c3bb-3dca-4bd0-9678-ce82d1785193/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 Sm3GaO6 / Cmc2_1 (36) / materials id 31110](https://mdr.nims.go.jp/datasets/3d7f7d2a-395f-44d7-ac62-34b14fb1fc98)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.509645385000000,    -5.652073085000000,     0.000000000000000 ] # a  - [     4.509645385000000,     5.652073085000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.500896630000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.215825320000000,  0.784174680000000,  0.169617450000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.784174680000000,  0.215825320000000,  0.669617450000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.039321830000000,  0.960678170000000,  0.637777380000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.960678170000000,  0.039321830000000,  0.137777380000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.354597380000000,  0.326425000000000,  0.696766850000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.645402620000000,  0.673575000000000,  0.196766850000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.673575000000000,  0.645402620000000,  0.696766850000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.326425000000000,  0.354597380000000,  0.196766850000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.894917620000000,  0.418008520000000,  0.173718930000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.105082380000000,  0.581991480000000,  0.673718930000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.581991480000000,  0.105082380000000,  0.173718930000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.418008520000000,  0.894917620000000,  0.673718930000000 ]    mass: 15.999400  - symbol: Ga # 13    coordinates: [  0.191995600000000,  0.808004400000000,  0.500891740000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.808004400000000,  0.191995600000000,  0.000891740000000 ]    mass: 69.723000  - symbol: Sm # 15    coordinates: [  0.396617260000000,  0.603382740000000,  0.922221920000000 ]    mass: 150.360000  - symbol: Sm # 16    coordinates: [  0.603382740000000,  0.396617260000000,  0.422221920000000 ]    mass: 150.360000  - symbol: Sm # 17    coordinates: [  0.298271030000000,  0.087122410000000,  0.968454970000000 ]    mass: 150.360000  - symbol: Sm # 18    coordinates: [  0.701728970000000,  0.912877590000000,  0.468454970000000 ]    mass: 150.360000  - symbol: Sm # 19    coordinates: [  0.912877590000000,  0.701728970000000,  0.968454970000000 ]    mass: 150.360000  - symbol: Sm # 20    coordinates: [  0.087122410000000,  0.298271030000000,  0.468454970000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.110873462836591,    -0.088463116538062,     0.000000000000000 ] # a*  - [     0.110873462836591,     0.088463116538062,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.181788545988366 ] # c*unit_cell:  lattice:  - [     9.019290770000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.304146169999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.500896630000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.284174680000000,  0.169617450000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.715825320000000,  0.669617450000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.460678170000000,  0.637777380000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.539321830000000,  0.137777380000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.340511190000000,  0.985913810000000,  0.696766850000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.659488810000000,  0.014086190000000,  0.196766850000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.659488810000000,  0.985913810000000,  0.696766850000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.340511190000000,  0.014086190000000,  0.196766850000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.656463070000000,  0.761545450000000,  0.173718930000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.343536930000000,  0.238454550000000,  0.673718930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.343536930000000,  0.761545450000000,  0.173718930000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.656463070000000,  0.238454550000000,  0.673718930000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.784174680000000,  0.169617450000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.215825320000000,  0.669617450000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.960678170000000,  0.637777380000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.039321830000000,  0.137777380000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.840511190000000,  0.485913810000000,  0.696766850000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.159488810000000,  0.514086190000000,  0.196766850000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.159488810000000,  0.485913810000000,  0.696766850000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.840511190000000,  0.514086190000000,  0.196766850000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.156463070000000,  0.261545450000000,  0.173718930000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.843536930000000,  0.738454550000000,  0.673718930000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.843536930000000,  0.261545450000000,  0.173718930000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.156463070000000,  0.738454550000000,  0.673718930000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ga # 25    coordinates: [  0.500000000000000,  0.308004400000000,  0.500891740000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.500000000000000,  0.691995600000000,  0.000891740000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 27    coordinates: [  0.000000000000000,  0.808004400000000,  0.500891740000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 28    coordinates: [  0.000000000000000,  0.191995600000000,  0.000891740000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Sm # 29    coordinates: [  0.500000000000000,  0.103382740000000,  0.922221920000000 ]    mass: 150.360000    reduced_to: 29  - symbol: Sm # 30    coordinates: [  0.500000000000000,  0.896617260000000,  0.422221920000000 ]    mass: 150.360000    reduced_to: 30  - symbol: Sm # 31    coordinates: [  0.192696720000000,  0.894425690000000,  0.968454970000000 ]    mass: 150.360000    reduced_to: 31  - symbol: Sm # 32    coordinates: [  0.807303280000000,  0.105574310000000,  0.468454970000000 ]    mass: 150.360000    reduced_to: 32  - symbol: Sm # 33    coordinates: [  0.807303280000000,  0.894425690000000,  0.968454970000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 34    coordinates: [  0.192696720000000,  0.105574310000000,  0.468454970000000 ]    mass: 150.360000    reduced_to: 34  - symbol: Sm # 35    coordinates: [  0.000000000000000,  0.603382740000000,  0.922221920000000 ]    mass: 150.360000    reduced_to: 29  - symbol: Sm # 36    coordinates: [  0.000000000000000,  0.396617260000000,  0.422221920000000 ]    mass: 150.360000    reduced_to: 30  - symbol: Sm # 37    coordinates: [  0.692696720000000,  0.394425690000000,  0.968454970000000 ]    mass: 150.360000    reduced_to: 31  - symbol: Sm # 38    coordinates: [  0.307303280000000,  0.605574310000000,  0.468454970000000 ]    mass: 150.360000    reduced_to: 32  - symbol: Sm # 39    coordinates: [  0.307303280000000,  0.394425690000000,  0.968454970000000 ]    mass: 150.360000    reduced_to: 33  - symbol: Sm # 40    coordinates: [  0.692696720000000,  0.605574310000000,  0.468454970000000 ]    mass: 150.360000    reduced_to: 34supercell:  lattice:  - [     9.019290770000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.304146169999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.001793259999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.284174680000000,  0.084808725000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.284174680000000,  0.584808725000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.715825320000000,  0.334808725000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.715825320000000,  0.834808725000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.460678170000000,  0.318888690000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.460678170000000,  0.818888690000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.539321830000000,  0.068888690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.539321830000000,  0.568888690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.340511190000000,  0.985913810000000,  0.348383425000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.340511190000000,  0.985913810000000,  0.848383425000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.659488810000000,  0.014086190000000,  0.098383425000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.659488810000000,  0.014086190000000,  0.598383425000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.659488810000000,  0.985913810000000,  0.348383425000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.659488810000000,  0.985913810000000,  0.848383425000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.340511190000000,  0.014086190000000,  0.098383425000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.340511190000000,  0.014086190000000,  0.598383425000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.656463070000000,  0.761545450000000,  0.086859465000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.656463070000000,  0.761545450000000,  0.586859465000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.343536930000000,  0.238454550000000,  0.336859465000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.343536930000000,  0.238454550000000,  0.836859465000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.343536930000000,  0.761545450000000,  0.086859465000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.343536930000000,  0.761545450000000,  0.586859465000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.656463070000000,  0.238454550000000,  0.336859465000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.656463070000000,  0.238454550000000,  0.836859465000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.784174680000000,  0.084808725000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.784174680000000,  0.584808725000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.215825320000000,  0.334808725000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.215825320000000,  0.834808725000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.960678170000000,  0.318888690000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.960678170000000,  0.818888690000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.039321830000000,  0.068888690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.039321830000000,  0.568888690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.840511190000000,  0.485913810000000,  0.348383425000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.840511190000000,  0.485913810000000,  0.848383425000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.159488810000000,  0.514086190000000,  0.098383425000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.159488810000000,  0.514086190000000,  0.598383425000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.159488810000000,  0.485913810000000,  0.348383425000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.159488810000000,  0.485913810000000,  0.848383425000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.840511190000000,  0.514086190000000,  0.098383425000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.840511190000000,  0.514086190000000,  0.598383425000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.156463070000000,  0.261545450000000,  0.086859465000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.156463070000000,  0.261545450000000,  0.586859465000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.843536930000000,  0.738454550000000,  0.336859465000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.843536930000000,  0.738454550000000,  0.836859465000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.843536930000000,  0.261545450000000,  0.086859465000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.843536930000000,  0.261545450000000,  0.586859465000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.156463070000000,  0.738454550000000,  0.336859465000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.156463070000000,  0.738454550000000,  0.836859465000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Ga # 49    coordinates: [  0.500000000000000,  0.308004400000000,  0.250445870000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 50    coordinates: [  0.500000000000000,  0.308004400000000,  0.750445870000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 51    coordinates: [  0.500000000000000,  0.691995600000000,  0.000445870000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 52    coordinates: [  0.500000000000000,  0.691995600000000,  0.500445870000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 53    coordinates: [  0.000000000000000,  0.808004400000000,  0.250445870000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 54    coordinates: [  0.000000000000000,  0.808004400000000,  0.750445870000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 55    coordinates: [  0.000000000000000,  0.191995600000000,  0.000445870000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 56    coordinates: [  0.000000000000000,  0.191995600000000,  0.500445870000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Sm # 57    coordinates: [  0.500000000000000,  0.103382740000000,  0.461110960000000 ]    mass: 150.360000    reduced_to: 57  - symbol: Sm # 58    coordinates: [  0.500000000000000,  0.103382740000000,  0.961110960000000 ]    mass: 150.360000    reduced_to: 57  - symbol: Sm # 59    coordinates: [  0.500000000000000,  0.896617260000000,  0.211110960000000 ]    mass: 150.360000    reduced_to: 59  - symbol: Sm # 60    coordinates: [  0.500000000000000,  0.896617260000000,  0.711110960000000 ]    mass: 150.360000    reduced_to: 59  - symbol: Sm # 61    coordinates: [  0.192696720000000,  0.894425690000000,  0.484227485000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 62    coordinates: [  0.192696720000000,  0.894425690000000,  0.984227485000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 63    coordinates: [  0.807303280000000,  0.105574310000000,  0.234227485000000 ]    mass: 150.360000    reduced_to: 63  - symbol: Sm # 64    coordinates: [  0.807303280000000,  0.105574310000000,  0.734227485000000 ]    mass: 150.360000    reduced_to: 63  - symbol: Sm # 65    coordinates: [  0.807303280000000,  0.894425690000000,  0.484227485000000 ]    mass: 150.360000    reduced_to: 65  - symbol: Sm # 66    coordinates: [  0.807303280000000,  0.894425690000000,  0.984227485000000 ]    mass: 150.360000    reduced_to: 65  - 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