# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15333495-7944-4d82-bb57-0ebf2d3b95c3/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 CaGa4O7 / C2/c (15) / materials id 17914](https://mdr.nims.go.jp/datasets/dbadacb8-5b2b-4810-9798-0936ab63681c)

## 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:  - [     6.550357660000000,    -4.562005025000000,    -0.014495820000000 ] # a  - [     6.550357660000000,     4.562005025000000,    -0.014495820000000 ] # b  - [    -1.419793870000000,     0.000000000000000,     5.431497150000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.037321400000000,  0.962678600000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.962678600000000,  0.037321400000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.363655300000000,  0.861486560000000,  0.633209220000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.138513440000000,  0.636344700000000,  0.866790780000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.636344700000000,  0.138513440000000,  0.366790780000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.861486560000000,  0.363655300000000,  0.133209220000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.453893200000000,  0.319140600000000,  0.903304860000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.680859400000000,  0.546106800000000,  0.596695140000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.546106800000000,  0.680859400000000,  0.096695140000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.319140600000000,  0.453893200000000,  0.403304860000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.130490910000000,  0.255230870000000,  0.578059280000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.744769130000000,  0.869509090000000,  0.921940720000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.869509090000000,  0.744769130000000,  0.421940720000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.255230870000000,  0.130490910000000,  0.078059280000000 ]    mass: 15.999400  - symbol: Ca # 15    coordinates: [  0.707214830000000,  0.292785170000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 16    coordinates: [  0.292785170000000,  0.707214830000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Ga # 17    coordinates: [  0.574223770000000,  0.744544290000000,  0.815227870000000 ]    mass: 69.723000  - symbol: Ga # 18    coordinates: [  0.255455710000000,  0.425776230000000,  0.684772130000000 ]    mass: 69.723000  - symbol: Ga # 19    coordinates: [  0.184667780000000,  0.056749280000000,  0.741446080000000 ]    mass: 69.723000  - symbol: Ga # 20    coordinates: [  0.943250720000000,  0.815332220000000,  0.758553920000000 ]    mass: 69.723000  - symbol: Ga # 21    coordinates: [  0.815332220000000,  0.943250720000000,  0.258553920000000 ]    mass: 69.723000  - symbol: Ga # 22    coordinates: [  0.056749280000000,  0.184667780000000,  0.241446080000000 ]    mass: 69.723000  - symbol: Ga # 23    coordinates: [  0.744544290000000,  0.574223770000000,  0.315227870000000 ]    mass: 69.723000  - symbol: Ga # 24    coordinates: [  0.425776230000000,  0.255455710000000,  0.184772130000000 ]    mass: 69.723000  reciprocal_lattice: # without 2pi  - [     0.076375891235419,    -0.109600931445708,     0.019964665210555 ] # a*  - [     0.076375891235419,     0.109600931445708,     0.019964665210555 ] # b*  - [     0.000407670718078,     0.000000000000000,     0.184217864937387 ] # c*unit_cell:  lattice:  - [    13.100715320000001,     0.000000000000000,    -0.028991640000000 ] # a  - [     0.000000000000000,     9.124010050000001,     0.000000000000000 ] # b  - [    -1.419793870000000,     0.000000000000000,     5.431497150000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.962678600000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.037321400000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.112570930000000,  0.748915630000000,  0.633209220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.887429070000000,  0.748915630000000,  0.866790780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.887429070000000,  0.251084370000000,  0.366790780000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.112570930000000,  0.251084370000000,  0.133209220000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.886516900000000,  0.432623700000000,  0.903304860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.113483100000000,  0.432623700000000,  0.596695140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.113483100000000,  0.567376300000000,  0.096695140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.886516900000000,  0.567376300000000,  0.403304860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.692860890000000,  0.562369980000000,  0.578059280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.307139110000000,  0.562369980000000,  0.921940720000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.307139110000000,  0.437630020000000,  0.421940720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.692860890000000,  0.437630020000000,  0.078059280000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.462678600000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.537321400000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.612570930000000,  0.248915630000000,  0.633209220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.387429070000000,  0.248915630000000,  0.866790780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.387429070000000,  0.751084370000000,  0.366790780000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.612570930000000,  0.751084370000000,  0.133209220000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.386516900000000,  0.932623700000000,  0.903304860000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.613483100000000,  0.932623700000000,  0.596695140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.613483100000000,  0.067376300000000,  0.096695140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.386516900000000,  0.067376300000000,  0.403304860000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.192860890000000,  0.062369980000000,  0.578059280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.807139110000000,  0.062369980000000,  0.921940720000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.807139110000000,  0.937630020000000,  0.421940720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.192860890000000,  0.937630020000000,  0.078059280000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Ca # 29    coordinates: [  0.000000000000000,  0.292785170000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 29  - symbol: Ca # 30    coordinates: [  0.000000000000000,  0.707214830000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 30  - symbol: Ca # 31    coordinates: [  0.500000000000000,  0.792785170000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 29  - symbol: Ca # 32    coordinates: [  0.500000000000000,  0.207214830000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 30  - symbol: Ga # 33    coordinates: [  0.159384030000000,  0.585160260000000,  0.815227870000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.840615970000000,  0.585160260000000,  0.684772130000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 35    coordinates: [  0.620708530000000,  0.436040750000000,  0.741446080000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.379291470000000,  0.436040750000000,  0.758553920000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 37    coordinates: [  0.379291470000000,  0.563959250000000,  0.258553920000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 38    coordinates: [  0.620708530000000,  0.563959250000000,  0.241446080000000 ]    mass: 69.723000    reduced_to: 38  - symbol: Ga # 39    coordinates: [  0.159384030000000,  0.414839740000000,  0.315227870000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 40    coordinates: [  0.840615970000000,  0.414839740000000,  0.184772130000000 ]    mass: 69.723000    reduced_to: 40  - symbol: Ga # 41    coordinates: [  0.659384030000000,  0.085160260000000,  0.815227870000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 42    coordinates: [  0.340615970000000,  0.085160260000000,  0.684772130000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 43    coordinates: [  0.120708530000000,  0.936040750000000,  0.741446080000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 44    coordinates: [  0.879291470000000,  0.936040750000000,  0.758553920000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 45    coordinates: [  0.879291470000000,  0.063959250000000,  0.258553920000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 46    coordinates: [  0.120708530000000,  0.063959250000000,  0.241446080000000 ]    mass: 69.723000    reduced_to: 38  - symbol: Ga # 47    coordinates: [  0.659384030000000,  0.914839740000000,  0.315227870000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 48    coordinates: [  0.340615970000000,  0.914839740000000,  0.184772130000000 ]    mass: 69.723000    reduced_to: 40supercell:  lattice:  - [    13.100715320000001,     0.000000000000000,    -0.028991640000000 ] # a  - [     0.000000000000000,     9.124010050000001,     0.000000000000000 ] # b  - [    -2.839587740000000,     0.000000000000000,    10.862994300000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.962678600000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.962678600000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.037321400000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.037321400000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.112570930000000,  0.748915630000000,  0.316604610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.112570930000000,  0.748915630000000,  0.816604610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.887429070000000,  0.748915630000000,  0.433395390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.887429070000000,  0.748915630000000,  0.933395390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.887429070000000,  0.251084370000000,  0.183395390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.887429070000000,  0.251084370000000,  0.683395390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.112570930000000,  0.251084370000000,  0.066604610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.112570930000000,  0.251084370000000,  0.566604610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.886516900000000,  0.432623700000000,  0.451652430000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.886516900000000,  0.432623700000000,  0.951652430000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.113483100000000,  0.432623700000000,  0.298347570000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.113483100000000,  0.432623700000000,  0.798347570000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.113483100000000,  0.567376300000000,  0.048347570000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.113483100000000,  0.567376300000000,  0.548347570000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.886516900000000,  0.567376300000000,  0.201652430000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.886516900000000,  0.567376300000000,  0.701652430000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.692860890000000,  0.562369980000000,  0.289029640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.692860890000000,  0.562369980000000,  0.789029640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.307139110000000,  0.562369980000000,  0.460970360000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.307139110000000,  0.562369980000000,  0.960970360000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.307139110000000,  0.437630020000000,  0.210970360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.307139110000000,  0.437630020000000,  0.710970360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.692860890000000,  0.437630020000000,  0.039029640000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.692860890000000,  0.437630020000000,  0.539029640000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.462678600000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.462678600000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.537321400000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.537321400000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 33    coordinates: [  0.612570930000000,  0.248915630000000,  0.316604610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.612570930000000,  0.248915630000000,  0.816604610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.387429070000000,  0.248915630000000,  0.433395390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.387429070000000,  0.248915630000000,  0.933395390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 37    coordinates: [  0.387429070000000,  0.751084370000000,  0.183395390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.387429070000000,  0.751084370000000,  0.683395390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.612570930000000,  0.751084370000000,  0.066604610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.612570930000000,  0.751084370000000,  0.566604610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 41    coordinates: [  0.386516900000000,  0.932623700000000,  0.451652430000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.386516900000000,  0.932623700000000,  0.951652430000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.613483100000000,  0.932623700000000,  0.298347570000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 44    coordinates: [  0.613483100000000,  0.932623700000000,  0.798347570000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 45    coordinates: [  0.613483100000000,  0.067376300000000,  0.048347570000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.613483100000000,  0.067376300000000,  0.548347570000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.386516900000000,  0.067376300000000,  0.201652430000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.386516900000000,  0.067376300000000,  0.701652430000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 49    coordinates: [  0.192860890000000,  0.062369980000000,  0.289029640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.192860890000000,  0.062369980000000,  0.789029640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.807139110000000,  0.062369980000000,  0.460970360000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.807139110000000,  0.062369980000000,  0.960970360000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 53    coordinates: [  0.807139110000000,  0.937630020000000,  0.210970360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.807139110000000,  0.937630020000000,  0.710970360000000 ]    mass: 15.999400    reduced_to: 25  - 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