# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2f48e81-02bb-4690-b84d-620101ec3367/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 CaGeN2 / I-42d (122) / materials id 7801](https://mdr.nims.go.jp/datasets/4a88f88e-cd66-45ed-9e55-4a20a18333f8)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -2.707504560000000,     2.707504560000000,     3.543960605000000 ] # a  - [     2.707504560000000,    -2.707504560000000,     3.543960605000000 ] # b  - [     2.707504560000000,     2.707504560000000,    -3.543960605000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.375000000000000,  0.298443920000000,  0.423443920000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.048443920000000,  0.625000000000000,  0.923443920000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.875000000000000,  0.951556080000000,  0.576556080000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.701556080000000,  0.125000000000000,  0.076556080000000 ]    mass: 14.006700  - symbol: Ca # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ge # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.184671895806521,     0.141085089742413 ] # a*  - [     0.184671895806521,     0.000000000000000,     0.141085089742413 ] # b*  - [     0.184671895806521,     0.184671895806521,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.415009120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.415009120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.087921210000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.673443920000000,  0.750000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.250000000000000,  0.673443920000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.826556080000000,  0.750000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.250000000000000,  0.826556080000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.173443920000000,  0.250000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.750000000000000,  0.173443920000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 7    coordinates: [  0.326556080000000,  0.250000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 8    coordinates: [  0.750000000000000,  0.326556080000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 4  - symbol: Ca # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Ge # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 14supercell:  lattice:  - [    10.830018239999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.830018239999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.175842420000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.336721960000000,  0.375000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.836721960000000,  0.375000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.336721960000000,  0.875000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.836721960000000,  0.875000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.336721960000000,  0.375000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.836721960000000,  0.375000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 7    coordinates: [  0.336721960000000,  0.875000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.836721960000000,  0.875000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 9    coordinates: [  0.125000000000000,  0.336721960000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.625000000000000,  0.336721960000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 11    coordinates: [  0.125000000000000,  0.836721960000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 12    coordinates: [  0.625000000000000,  0.836721960000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 13    coordinates: [  0.125000000000000,  0.336721960000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 14    coordinates: [  0.625000000000000,  0.336721960000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 15    coordinates: [  0.125000000000000,  0.836721960000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 16    coordinates: [  0.625000000000000,  0.836721960000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 17    coordinates: [  0.413278040000000,  0.375000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.913278040000000,  0.375000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 19    coordinates: [  0.413278040000000,  0.875000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 20    coordinates: [  0.913278040000000,  0.875000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 21    coordinates: [  0.413278040000000,  0.375000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 22    coordinates: [  0.913278040000000,  0.375000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 23    coordinates: [  0.413278040000000,  0.875000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 24    coordinates: [  0.913278040000000,  0.875000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 25    coordinates: [  0.125000000000000,  0.413278040000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.625000000000000,  0.413278040000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 27    coordinates: [  0.125000000000000,  0.913278040000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 28    coordinates: [  0.625000000000000,  0.913278040000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 29    coordinates: [  0.125000000000000,  0.413278040000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 30    coordinates: [  0.625000000000000,  0.413278040000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 31    coordinates: [  0.125000000000000,  0.913278040000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 32    coordinates: [  0.625000000000000,  0.913278040000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 33    coordinates: [  0.086721960000000,  0.125000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 34    coordinates: [  0.586721960000000,  0.125000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 35    coordinates: [  0.086721960000000,  0.625000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 36    coordinates: [  0.586721960000000,  0.625000000000000,  0.062500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 37    coordinates: [  0.086721960000000,  0.125000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 38    coordinates: [  0.586721960000000,  0.125000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 39    coordinates: [  0.086721960000000,  0.625000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 40    coordinates: [  0.586721960000000,  0.625000000000000,  0.562500000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 41    coordinates: [  0.375000000000000,  0.086721960000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 42    coordinates: [  0.875000000000000,  0.086721960000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 43    coordinates: [  0.375000000000000,  0.586721960000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 44    coordinates: [  0.875000000000000,  0.586721960000000,  0.437500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 45    coordinates: [  0.375000000000000,  0.086721960000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 46    coordinates: [  0.875000000000000,  0.086721960000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 47    coordinates: [  0.375000000000000,  0.586721960000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 48    coordinates: [  0.875000000000000,  0.586721960000000,  0.937500000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 49    coordinates: [  0.163278040000000,  0.125000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 50    coordinates: [  0.663278040000000,  0.125000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 51    coordinates: [  0.163278040000000,  0.625000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 52    coordinates: [  0.663278040000000,  0.625000000000000,  0.312500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 53    coordinates: [  0.163278040000000,  0.125000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 54    coordinates: [  0.663278040000000,  0.125000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 55    coordinates: [  0.163278040000000,  0.625000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 56    coordinates: [  0.663278040000000,  0.625000000000000,  0.812500000000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 57    coordinates: [  0.375000000000000,  0.163278040000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 58    coordinates: [  0.875000000000000,  0.163278040000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 59    coordinates: [  0.375000000000000,  0.663278040000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 60    coordinates: [  0.875000000000000,  0.663278040000000,  0.187500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 61    coordinates: [  0.375000000000000,  0.163278040000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 62    coordinates: [  0.875000000000000,  0.163278040000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 63    coordinates: [  0.375000000000000,  0.663278040000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 64    coordinates: [  0.875000000000000,  0.663278040000000,  0.687500000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: Ca # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 73    coordinates: [  0.250000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 74    coordinates: [  0.750000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 75    coordinates: [  0.250000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 76    coordinates: [  0.750000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 77    coordinates: [  0.250000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 78    coordinates: [  0.750000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 79    coordinates: [  0.250000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 80    coordinates: [  0.750000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 81    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 82    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 83    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 84    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 85    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 86    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 87    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 88    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 65  - symbol: Ca # 89    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 90    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 91    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 92    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 93    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 94    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 95    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 96    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ge # 97    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 98    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 99    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 100    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 101    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 102    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 103    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 104    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 97  - symbol: Ge # 105    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 105  - symbol: Ge # 106    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 105  - symbol: Ge # 107    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 105  - 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