# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39c2e5ab-ff3a-44f7-8364-b47764781f37/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 CdGeO3 / C2/c (15) / materials id 2951](https://mdr.nims.go.jp/datasets/4bd6c211-7000-413f-ada8-c7641959ab3f)

## 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:  - [     5.102452885000000,    -4.846094395000000,     0.040335065000000 ] # a  - [     5.102452885000000,     4.846094395000000,     0.040335065000000 ] # b  - [    -1.171523370000000,     0.000000000000000,     5.268443780000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.141673590000000,  0.608851230000000,  0.871082010000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.391148770000000,  0.858326410000000,  0.628917990000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.858326410000000,  0.391148770000000,  0.128917990000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.608851230000000,  0.141673590000000,  0.371082010000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.408300830000000,  0.299346150000000,  0.934842970000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.700653850000000,  0.591699170000000,  0.565157030000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.591699170000000,  0.700653850000000,  0.065157030000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.299346150000000,  0.408300830000000,  0.434842970000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.972274390000000,  0.786039310000000,  0.347212010000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.213960690000000,  0.027725610000000,  0.152787990000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.027725610000000,  0.213960690000000,  0.652787990000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.786039310000000,  0.972274390000000,  0.847212010000000 ]    mass: 15.999400  - symbol: Ge # 13    coordinates: [  0.614865390000000,  0.793717270000000,  0.775979980000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.206282730000000,  0.385134610000000,  0.724020020000000 ]    mass: 72.640000  - symbol: Ge # 15    coordinates: [  0.385134610000000,  0.206282730000000,  0.224020020000000 ]    mass: 72.640000  - symbol: Ge # 16    coordinates: [  0.793717270000000,  0.614865390000000,  0.275979980000000 ]    mass: 72.640000  - symbol: Cd # 17    coordinates: [  0.711308090000000,  0.288691910000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 18    coordinates: [  0.288691910000000,  0.711308090000000,  0.250000000000000 ]    mass: 112.411000  - symbol: Cd # 19    coordinates: [  0.096111560000000,  0.903888440000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 20    coordinates: [  0.903888440000000,  0.096111560000000,  0.250000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.097820136238772,    -0.103175868905046,     0.021751883562912 ] # a*  - [     0.097820136238772,     0.103175868905046,     0.021751883562912 ] # b*  - [    -0.001497816705752,     0.000000000000000,     0.189476307313891 ] # c*unit_cell:  lattice:  - [    10.204905770000000,     0.000000000000000,     0.080670130000000 ] # a  - [     0.000000000000000,     9.692188789999999,     0.000000000000000 ] # b  - [    -1.171523370000000,     0.000000000000000,     5.268443780000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.875262410000000,  0.733588820000000,  0.871082010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.124737590000000,  0.733588820000000,  0.628917990000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.124737590000000,  0.266411180000000,  0.128917990000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.875262410000000,  0.266411180000000,  0.371082010000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.853823490000000,  0.445522660000000,  0.934842970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.146176510000000,  0.445522660000000,  0.565157030000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.146176510000000,  0.554477340000000,  0.065157030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.853823490000000,  0.554477340000000,  0.434842970000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.379156850000000,  0.406882460000000,  0.347212010000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.620843150000000,  0.406882460000000,  0.152787990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.620843150000000,  0.593117540000000,  0.652787990000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.379156850000000,  0.593117540000000,  0.847212010000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.375262410000000,  0.233588820000000,  0.871082010000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.624737590000000,  0.233588820000000,  0.628917990000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.624737590000000,  0.766411180000000,  0.128917990000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.375262410000000,  0.766411180000000,  0.371082010000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.353823490000000,  0.945522660000000,  0.934842970000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.646176510000000,  0.945522660000000,  0.565157030000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.646176510000000,  0.054477340000000,  0.065157030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.353823490000000,  0.054477340000000,  0.434842970000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.879156850000000,  0.906882460000000,  0.347212010000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.120843150000000,  0.906882460000000,  0.152787990000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.120843150000000,  0.093117540000000,  0.652787990000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.879156850000000,  0.093117540000000,  0.847212010000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ge # 25    coordinates: [  0.204291330000000,  0.589425940000000,  0.775979980000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.795708670000000,  0.589425940000000,  0.724020020000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 27    coordinates: [  0.795708670000000,  0.410574060000000,  0.224020020000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.204291330000000,  0.410574060000000,  0.275979980000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Ge # 29    coordinates: [  0.704291330000000,  0.089425940000000,  0.775979980000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 30    coordinates: [  0.295708670000000,  0.089425940000000,  0.724020020000000 ]    mass: 72.640000    reduced_to: 26  - symbol: Ge # 31    coordinates: [  0.295708670000000,  0.910574060000000,  0.224020020000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 32    coordinates: [  0.704291330000000,  0.910574060000000,  0.275979980000000 ]    mass: 72.640000    reduced_to: 28  - symbol: Cd # 33    coordinates: [  0.000000000000000,  0.288691910000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.000000000000000,  0.711308090000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.000000000000000,  0.903888440000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 35  - symbol: Cd # 36    coordinates: [  0.000000000000000,  0.096111560000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 36  - symbol: Cd # 37    coordinates: [  0.500000000000000,  0.788691910000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.500000000000000,  0.211308090000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.500000000000000,  0.403888440000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 35  - symbol: Cd # 40    coordinates: [  0.500000000000000,  0.596111560000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 36supercell:  lattice:  - [    10.204905770000000,     0.000000000000000,     0.080670130000000 ] # a  - [     0.000000000000000,     9.692188789999999,     0.000000000000000 ] # b  - [    -2.343046740000000,     0.000000000000000,    10.536887560000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.875262410000000,  0.733588820000000,  0.435541005000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.875262410000000,  0.733588820000000,  0.935541005000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.124737590000000,  0.733588820000000,  0.314458995000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.124737590000000,  0.733588820000000,  0.814458995000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.124737590000000,  0.266411180000000,  0.064458995000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.124737590000000,  0.266411180000000,  0.564458995000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.875262410000000,  0.266411180000000,  0.185541005000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.875262410000000,  0.266411180000000,  0.685541005000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.853823490000000,  0.445522660000000,  0.467421485000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.853823490000000,  0.445522660000000,  0.967421485000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.146176510000000,  0.445522660000000,  0.282578515000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.146176510000000,  0.445522660000000,  0.782578515000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.146176510000000,  0.554477340000000,  0.032578515000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.146176510000000,  0.554477340000000,  0.532578515000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.853823490000000,  0.554477340000000,  0.217421485000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.853823490000000,  0.554477340000000,  0.717421485000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.379156850000000,  0.406882460000000,  0.173606005000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.379156850000000,  0.406882460000000,  0.673606005000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.620843150000000,  0.406882460000000,  0.076393995000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.620843150000000,  0.406882460000000,  0.576393995000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.620843150000000,  0.593117540000000,  0.326393995000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.620843150000000,  0.593117540000000,  0.826393995000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.379156850000000,  0.593117540000000,  0.423606005000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.379156850000000,  0.593117540000000,  0.923606005000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.375262410000000,  0.233588820000000,  0.435541005000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.375262410000000,  0.233588820000000,  0.935541005000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.624737590000000,  0.233588820000000,  0.314458995000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.624737590000000,  0.233588820000000,  0.814458995000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.624737590000000,  0.766411180000000,  0.064458995000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.624737590000000,  0.766411180000000,  0.564458995000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.375262410000000,  0.766411180000000,  0.185541005000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.375262410000000,  0.766411180000000,  0.685541005000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.353823490000000,  0.945522660000000,  0.467421485000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.353823490000000,  0.945522660000000,  0.967421485000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.646176510000000,  0.945522660000000,  0.282578515000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.646176510000000,  0.945522660000000,  0.782578515000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.646176510000000,  0.054477340000000,  0.032578515000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.646176510000000,  0.054477340000000,  0.532578515000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.353823490000000,  0.054477340000000,  0.217421485000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.353823490000000,  0.054477340000000,  0.717421485000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.879156850000000,  0.906882460000000,  0.173606005000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.879156850000000,  0.906882460000000,  0.673606005000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.120843150000000,  0.906882460000000,  0.076393995000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.120843150000000,  0.906882460000000,  0.576393995000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.120843150000000,  0.093117540000000,  0.326393995000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.120843150000000,  0.093117540000000,  0.826393995000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.879156850000000,  0.093117540000000,  0.423606005000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.879156850000000,  0.093117540000000,  0.923606005000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Ge # 49    coordinates: [  0.204291330000000,  0.589425940000000,  0.387989990000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 50    coordinates: [  0.204291330000000,  0.589425940000000,  0.887989990000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 51    coordinates: [  0.795708670000000,  0.589425940000000,  0.362010010000000 ]    mass: 72.640000    reduced_to: 51  - symbol: Ge # 52    coordinates: [  0.795708670000000,  0.589425940000000,  0.862010010000000 ]    mass: 72.640000    reduced_to: 51  - symbol: Ge # 53    coordinates: [  0.795708670000000,  0.410574060000000,  0.112010010000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 54    coordinates: [  0.795708670000000,  0.410574060000000,  0.612010010000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 55    coordinates: [  0.204291330000000,  0.410574060000000,  0.137989990000000 ]    mass: 72.640000    reduced_to: 55  - symbol: Ge # 56    coordinates: [  0.204291330000000,  0.410574060000000,  0.637989990000000 ]    mass: 72.640000    reduced_to: 55  - symbol: Ge # 57    coordinates: [  0.704291330000000,  0.089425940000000,  0.387989990000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 58    coordinates: [  0.704291330000000,  0.089425940000000,  0.887989990000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 59    coordinates: [  0.295708670000000,  0.089425940000000,  0.362010010000000 ]    mass: 72.640000    reduced_to: 51  - symbol: Ge # 60    coordinates: [  0.295708670000000,  0.089425940000000,  0.862010010000000 ]    mass: 72.640000    reduced_to: 51  - symbol: Ge # 61    coordinates: [  0.295708670000000,  0.910574060000000,  0.112010010000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 62    coordinates: [  0.295708670000000,  0.910574060000000,  0.612010010000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 63    coordinates: [  0.704291330000000,  0.910574060000000,  0.137989990000000 ]    mass: 72.640000    reduced_to: 55  - symbol: Ge # 64    coordinates: [  0.704291330000000,  0.910574060000000,  0.637989990000000 ]    mass: 72.640000    reduced_to: 55  - symbol: Cd # 65    coordinates: [  0.000000000000000,  0.288691910000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 66    coordinates: [  0.000000000000000,  0.288691910000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 67    coordinates: [  0.000000000000000,  0.711308090000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 67  - symbol: Cd # 68    coordinates: [  0.000000000000000,  0.711308090000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 67  - symbol: Cd # 69    coordinates: [  0.000000000000000,  0.903888440000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 69  - symbol: Cd # 70    coordinates: [  0.000000000000000,  0.903888440000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 69  - symbol: Cd # 71    coordinates: [  0.000000000000000,  0.096111560000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 71  - symbol: Cd # 72    coordinates: [  0.000000000000000,  0.096111560000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 71  - symbol: Cd # 73    coordinates: [  0.500000000000000,  0.788691910000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 74    coordinates: [  0.500000000000000,  0.788691910000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 75    coordinates: [  0.500000000000000,  0.211308090000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 67  - symbol: Cd # 76    coordinates: [  0.500000000000000,  0.211308090000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 67  - symbol: Cd # 77    coordinates: [  0.500000000000000,  0.403888440000000,  0.375000000000000 ]    mass: 112.411000    reduced_to: 69  - symbol: Cd # 78    coordinates: [  0.500000000000000,  0.403888440000000,  0.875000000000000 ]    mass: 112.411000    reduced_to: 69  - symbol: Cd # 79    coordinates: [  0.500000000000000,  0.596111560000000,  0.125000000000000 ]    mass: 112.411000    reduced_to: 71  - symbol: Cd # 80    coordinates: [  0.500000000000000,  0.596111560000000,  0.625000000000000 ]    mass: 112.411000    reduced_to: 71displacements:- atom:    1  displacement:    [   0.0099996875668075,  0.0000000000000000,  0.0000790478730676 ]  forces:  - [  -0.0870317700000000, -0.0936794000000000, -0.0534779000000000 ]  - 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