# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8cb35149-80e0-47f2-bb41-654b11aa1e63/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 SrGa4O7 / C2/c (15) / materials id 18253](https://mdr.nims.go.jp/datasets/b4cec022-67f5-432a-9d6a-026cffea599d)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"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:  - [     6.750613735000000,    -4.605341015000000,    -0.025431645000000 ] # a  - [     6.750613735000000,     4.605341015000000,    -0.025431645000000 ] # b  - [    -1.545059910000000,     0.000000000000000,     5.496850100000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.036742620000000,  0.963257380000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.963257380000000,  0.036742620000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.637238600000000,  0.123256340000000,  0.856867220000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.876743660000000,  0.362761400000000,  0.643132780000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.362761400000000,  0.876743660000000,  0.143132780000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.123256340000000,  0.637238600000000,  0.356867220000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.569090170000000,  0.661737510000000,  0.553860700000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.338262490000000,  0.430909830000000,  0.946139300000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.125001740000000,  0.252039740000000,  0.092584990000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.747960260000000,  0.874998260000000,  0.407415010000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.874998260000000,  0.747960260000000,  0.907415010000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.252039740000000,  0.125001740000000,  0.592584990000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.661737510000000,  0.569090170000000,  0.053860700000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.430909830000000,  0.338262490000000,  0.446139300000000 ]    mass: 15.999400  - symbol: Ga # 15    coordinates: [  0.420026750000000,  0.243455430000000,  0.701825750000000 ]    mass: 69.723000  - symbol: Ga # 16    coordinates: [  0.756544570000000,  0.579973250000000,  0.798174250000000 ]    mass: 69.723000  - symbol: Ga # 17    coordinates: [  0.579973250000000,  0.756544570000000,  0.298174250000000 ]    mass: 69.723000  - symbol: Ga # 18    coordinates: [  0.243455430000000,  0.420026750000000,  0.201825750000000 ]    mass: 69.723000  - symbol: Ga # 19    coordinates: [  0.820562800000000,  0.941666460000000,  0.743962920000000 ]    mass: 69.723000  - symbol: Ga # 20    coordinates: [  0.058333540000000,  0.179437200000000,  0.756037080000000 ]    mass: 69.723000  - symbol: Ga # 21    coordinates: [  0.941666460000000,  0.820562800000000,  0.243962920000000 ]    mass: 69.723000  - symbol: Ga # 22    coordinates: [  0.179437200000000,  0.058333540000000,  0.256037080000000 ]    mass: 69.723000  - symbol: Sr # 23    coordinates: [  0.314534100000000,  0.685465900000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 24    coordinates: [  0.685465900000000,  0.314534100000000,  0.250000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.074145854029720,    -0.108569593081480,     0.020840987923981 ] # a*  - [     0.074145854029720,     0.108569593081480,     0.020840987923981 ] # b*  - [     0.000686084213177,     0.000000000000000,     0.182115215623701 ] # c*unit_cell:  lattice:  - [    13.501227470000000,     0.000000000000000,    -0.050863290000000 ] # a  - [     0.000000000000000,     9.210682029999999,     0.000000000000000 ] # b  - [    -1.545059910000000,     0.000000000000000,     5.496850100000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.963257380000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.036742620000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.880247470000000,  0.243008870000000,  0.856867220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.119752530000000,  0.243008870000000,  0.643132780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.119752530000000,  0.756991130000000,  0.143132780000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.880247470000000,  0.756991130000000,  0.356867220000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.115413840000000,  0.546323670000000,  0.553860700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.884586160000000,  0.546323670000000,  0.946139300000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.688520740000000,  0.563519000000000,  0.092584990000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.311479260000000,  0.563519000000000,  0.407415010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.311479260000000,  0.436481000000000,  0.907415010000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.688520740000000,  0.436481000000000,  0.592584990000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.115413840000000,  0.453676330000000,  0.053860700000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.884586160000000,  0.453676330000000,  0.446139300000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.463257380000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.536742620000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.380247470000000,  0.743008870000000,  0.856867220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.619752530000000,  0.743008870000000,  0.643132780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.619752530000000,  0.256991130000000,  0.143132780000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.380247470000000,  0.256991130000000,  0.356867220000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.615413840000000,  0.046323670000000,  0.553860700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.384586160000000,  0.046323670000000,  0.946139300000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.188520740000000,  0.063519000000000,  0.092584990000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.811479260000000,  0.063519000000000,  0.407415010000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.811479260000000,  0.936481000000000,  0.907415010000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.188520740000000,  0.936481000000000,  0.592584990000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.615413840000000,  0.953676330000000,  0.053860700000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.384586160000000,  0.953676330000000,  0.446139300000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Ga # 29    coordinates: [  0.831741090000000,  0.411714340000000,  0.701825750000000 ]    mass: 69.723000    reduced_to: 29  - symbol: Ga # 30    coordinates: [  0.168258910000000,  0.411714340000000,  0.798174250000000 ]    mass: 69.723000    reduced_to: 30  - symbol: Ga # 31    coordinates: [  0.168258910000000,  0.588285660000000,  0.298174250000000 ]    mass: 69.723000    reduced_to: 31  - symbol: Ga # 32    coordinates: [  0.831741090000000,  0.588285660000000,  0.201825750000000 ]    mass: 69.723000    reduced_to: 32  - symbol: Ga # 33    coordinates: [  0.381114630000000,  0.560551830000000,  0.743962920000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.618885370000000,  0.560551830000000,  0.756037080000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 35    coordinates: [  0.381114630000000,  0.439448170000000,  0.243962920000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.618885370000000,  0.439448170000000,  0.256037080000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 37    coordinates: [  0.331741090000000,  0.911714340000000,  0.701825750000000 ]    mass: 69.723000    reduced_to: 29  - symbol: Ga # 38    coordinates: [  0.668258910000000,  0.911714340000000,  0.798174250000000 ]    mass: 69.723000    reduced_to: 30  - symbol: Ga # 39    coordinates: [  0.668258910000000,  0.088285660000000,  0.298174250000000 ]    mass: 69.723000    reduced_to: 31  - symbol: Ga # 40    coordinates: [  0.331741090000000,  0.088285660000000,  0.201825750000000 ]    mass: 69.723000    reduced_to: 32  - symbol: Ga # 41    coordinates: [  0.881114630000000,  0.060551830000000,  0.743962920000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 42    coordinates: [  0.118885370000000,  0.060551830000000,  0.756037080000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 43    coordinates: [  0.881114630000000,  0.939448170000000,  0.243962920000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 44    coordinates: [  0.118885370000000,  0.939448170000000,  0.256037080000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Sr # 45    coordinates: [  0.000000000000000,  0.685465900000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 46    coordinates: [  0.000000000000000,  0.314534100000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 46  - symbol: Sr # 47    coordinates: [  0.500000000000000,  0.185465900000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 45  - symbol: Sr # 48    coordinates: [  0.500000000000000,  0.814534100000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 46supercell:  lattice:  - [    13.501227470000000,     0.000000000000000,    -0.050863290000000 ] # a  - [     0.000000000000000,     9.210682029999999,     0.000000000000000 ] # b  - [    -3.090119820000000,     0.000000000000000,    10.993700199999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.963257380000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.963257380000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.036742620000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.036742620000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.880247470000000,  0.243008870000000,  0.428433610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.880247470000000,  0.243008870000000,  0.928433610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.119752530000000,  0.243008870000000,  0.321566390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.119752530000000,  0.243008870000000,  0.821566390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.119752530000000,  0.756991130000000,  0.071566390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.119752530000000,  0.756991130000000,  0.571566390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.880247470000000,  0.756991130000000,  0.178433610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.880247470000000,  0.756991130000000,  0.678433610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.115413840000000,  0.546323670000000,  0.276930350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.115413840000000,  0.546323670000000,  0.776930350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.884586160000000,  0.546323670000000,  0.473069650000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.884586160000000,  0.546323670000000,  0.973069650000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.688520740000000,  0.563519000000000,  0.046292495000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.688520740000000,  0.563519000000000,  0.546292495000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.311479260000000,  0.563519000000000,  0.203707505000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.311479260000000,  0.563519000000000,  0.703707505000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.311479260000000,  0.436481000000000,  0.453707505000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.311479260000000,  0.436481000000000,  0.953707505000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.688520740000000,  0.436481000000000,  0.296292495000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.688520740000000,  0.436481000000000,  0.796292495000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.115413840000000,  0.453676330000000,  0.026930350000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.115413840000000,  0.453676330000000,  0.526930350000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.884586160000000,  0.453676330000000,  0.223069650000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.884586160000000,  0.453676330000000,  0.723069650000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.463257380000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.463257380000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.536742620000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.536742620000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 33    coordinates: [  0.380247470000000,  0.743008870000000,  0.428433610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.380247470000000,  0.743008870000000,  0.928433610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.619752530000000,  0.743008870000000,  0.321566390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.619752530000000,  0.743008870000000,  0.821566390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 37    coordinates: [  0.619752530000000,  0.256991130000000,  0.071566390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.619752530000000,  0.256991130000000,  0.571566390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.380247470000000,  0.256991130000000,  0.178433610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.380247470000000,  0.256991130000000,  0.678433610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 41    coordinates: [  0.615413840000000,  0.046323670000000,  0.276930350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.615413840000000,  0.046323670000000,  0.776930350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.384586160000000,  0.046323670000000,  0.473069650000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 44    coordinates: [  0.384586160000000,  0.046323670000000,  0.973069650000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 45    coordinates: [  0.188520740000000,  0.063519000000000,  0.046292495000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.188520740000000,  0.063519000000000,  0.546292495000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.811479260000000,  0.063519000000000,  0.203707505000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.811479260000000,  0.063519000000000,  0.703707505000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 49    coordinates: [  0.811479260000000,  0.936481000000000,  0.453707505000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.811479260000000,  0.936481000000000,  0.953707505000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.188520740000000,  0.936481000000000,  0.296292495000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.188520740000000,  0.936481000000000,  0.796292495000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 53    coordinates: [  0.615413840000000,  0.953676330000000,  0.026930350000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.615413840000000,  0.953676330000000,  0.526930350000000 ]    mass: 15.999400    reduced_to: 25  - 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