# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8b03317-3fe8-498b-934c-ad68ff76bc7a/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 Ca3Ga2(SiO4)3 / Ia-3d (230) / materials id 14050](https://mdr.nims.go.jp/datasets/5372ea0c-0bb2-4f14-946f-57afdd6c11b4)

## 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:  - [    -5.990506605000000,     5.990506605000000,     5.990506605000000 ] # a  - [     5.990506605000000,    -5.990506605000000,     5.990506605000000 ] # b  - [     5.990506605000000,     5.990506605000000,    -5.990506605000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.989371730000000,  0.692267170000000,  0.105500480000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.413233310000000,  0.105500480000000,  0.616128750000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.086766690000000,  0.702895440000000,  0.692267170000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.105500480000000,  0.616128750000000,  0.413233310000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.797104560000000,  0.883871250000000,  0.989371730000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.692267170000000,  0.086766690000000,  0.702895440000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.883871250000000,  0.989371730000000,  0.797104560000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.797104560000000,  0.413233310000000,  0.807732830000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.883871250000000,  0.394499520000000,  0.086766690000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.105500480000000,  0.989371730000000,  0.692267170000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.692267170000000,  0.105500480000000,  0.989371730000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.702895440000000,  0.510628270000000,  0.616128750000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.807732830000000,  0.797104560000000,  0.413233310000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.616128750000000,  0.702895440000000,  0.510628270000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.394499520000000,  0.086766690000000,  0.883871250000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.510628270000000,  0.616128750000000,  0.702895440000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.989371730000000,  0.797104560000000,  0.883871250000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.413233310000000,  0.807732830000000,  0.797104560000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.394499520000000,  0.807732830000000,  0.510628270000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.086766690000000,  0.883871250000000,  0.394499520000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.616128750000000,  0.413233310000000,  0.105500480000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.510628270000000,  0.394499520000000,  0.807732830000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.702895440000000,  0.692267170000000,  0.086766690000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.807732830000000,  0.510628270000000,  0.394499520000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.010628270000000,  0.307732830000000,  0.894499520000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.586766690000000,  0.894499520000000,  0.383871250000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.913233310000000,  0.297104560000000,  0.307732830000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.894499520000000,  0.383871250000000,  0.586766690000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.202895440000000,  0.116128750000000,  0.010628270000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.307732830000000,  0.913233310000000,  0.297104560000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.116128750000000,  0.010628270000000,  0.202895440000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.202895440000000,  0.586766690000000,  0.192267170000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.116128750000000,  0.605500480000000,  0.913233310000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.894499520000000,  0.010628270000000,  0.307732830000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.307732830000000,  0.894499520000000,  0.010628270000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.297104560000000,  0.489371730000000,  0.383871250000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.192267170000000,  0.202895440000000,  0.586766690000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.383871250000000,  0.297104560000000,  0.489371730000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.605500480000000,  0.913233310000000,  0.116128750000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.489371730000000,  0.383871250000000,  0.297104560000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.010628270000000,  0.202895440000000,  0.116128750000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.586766690000000,  0.192267170000000,  0.202895440000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.605500480000000,  0.192267170000000,  0.489371730000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.913233310000000,  0.116128750000000,  0.605500480000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.383871250000000,  0.586766690000000,  0.894499520000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.489371730000000,  0.605500480000000,  0.192267170000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.297104560000000,  0.307732830000000,  0.913233310000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.192267170000000,  0.489371730000000,  0.605500480000000 ]    mass: 15.999400  - symbol: Si # 49    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 50    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 28.085500  - symbol: Si # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 52    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 28.085500  - symbol: Si # 53    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 54    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 28.085500  - symbol: Si # 55    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 28.085500  - symbol: Si # 56    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 28.085500  - symbol: Si # 57    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 28.085500  - symbol: Si # 58    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 28.085500  - symbol: Si # 59    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 60    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 28.085500  - symbol: Ca # 61    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 40.078000  - symbol: Ca # 62    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 40.078000  - symbol: Ca # 63    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 40.078000  - symbol: Ca # 64    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 40.078000  - symbol: Ca # 65    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Ca # 66    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Ca # 67    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 40.078000  - symbol: Ca # 68    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 40.078000  - symbol: Ca # 69    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 40.078000  - symbol: Ca # 70    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 40.078000  - symbol: Ca # 71    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 72    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ga # 73    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 74    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 75    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 76    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 78    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 79    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.083465394993918,     0.083465394993918 ] # a*  - [     0.083465394993918,     0.000000000000000,     0.083465394993918 ] # b*  - [     0.083465394993918,     0.083465394993918,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    11.981013210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.981013210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.981013210000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.404197960000000,  0.701302520000000,  0.288069210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.154197960000000,  0.461930790000000,  0.951302520000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.654197960000000,  0.038069210000000,  0.048697480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.961930790000000,  0.451302520000000,  0.654197960000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.538069210000000,  0.451302520000000,  0.345802040000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.048697480000000,  0.654197960000000,  0.038069210000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.451302520000000,  0.345802040000000,  0.538069210000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.211930790000000,  0.595802040000000,  0.201302520000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.298697480000000,  0.788069210000000,  0.095802040000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.788069210000000,  0.904197960000000,  0.201302520000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.201302520000000,  0.788069210000000,  0.904197960000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.211930790000000,  0.404197960000000,  0.298697480000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.701302520000000,  0.711930790000000,  0.095802040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.298697480000000,  0.211930790000000,  0.404197960000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.288069210000000,  0.595802040000000,  0.798697480000000 ]    mass: 15.999400    reduced_to: 15  - 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symbol: O  # 40    coordinates: [  0.595802040000000,  0.701302520000000,  0.788069210000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.654197960000000,  0.461930790000000,  0.548697480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.404197960000000,  0.798697480000000,  0.788069210000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.538069210000000,  0.951302520000000,  0.654197960000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.904197960000000,  0.701302520000000,  0.211930790000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.548697480000000,  0.345802040000000,  0.038069210000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.654197960000000,  0.538069210000000,  0.951302520000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.461930790000000,  0.451302520000000,  0.845802040000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.451302520000000,  0.154197960000000,  0.038069210000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.904197960000000,  0.201302520000000,  0.788069210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.654197960000000,  0.961930790000000,  0.451302520000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.154197960000000,  0.538069210000000,  0.548697480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.461930790000000,  0.951302520000000,  0.154197960000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.038069210000000,  0.951302520000000,  0.845802040000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.548697480000000,  0.154197960000000,  0.538069210000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.951302520000000,  0.845802040000000,  0.038069210000000 ]    mass: 15.999400    reduced_to: 7  - 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symbol: Ga # 160    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 152supercell:  lattice:  - [    11.981013210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.981013210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.981013210000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.404197960000000,  0.701302520000000,  0.288069210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.154197960000000,  0.461930790000000,  0.951302520000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.654197960000000,  0.038069210000000,  0.048697480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.961930790000000,  0.451302520000000,  0.654197960000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.538069210000000,  0.451302520000000,  0.345802040000000 ]    mass: 15.999400    reduced_to: 5  - 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