# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/51378782-55cb-4b6f-9c1d-9847510be80a/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 K2CN2 / C2/m (12) / materials id 10408](https://mdr.nims.go.jp/datasets/3aad315b-eb60-47f4-8640-a857e546c196)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     2.888133525000000,    -2.845285385000000,     0.028078820000000 ] # a  - [     2.888133525000000,     2.845285385000000,     0.028078820000000 ] # b  - [    -1.910923180000000,     0.000000000000000,     5.474742920000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700  - symbol: N  # 2    coordinates: [  0.159962170000000,  0.159962170000000,  0.203523110000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.840037830000000,  0.840037830000000,  0.796476890000000 ]    mass: 14.006700  - symbol: K  # 4    coordinates: [  0.322962690000000,  0.322962690000000,  0.710671680000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.677037310000000,  0.677037310000000,  0.289328320000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [     0.172536695553535,    -0.175729296834665,     0.060222804203170 ] # a*  - [     0.172536695553535,     0.175729296834665,     0.060222804203170 ] # b*  - [    -0.001769809793313,     0.000000000000000,     0.182039238007137 ] # c*unit_cell:  lattice:  - [     5.776267050000000,     0.000000000000000,     0.056157640000000 ] # a  - [     0.000000000000000,     5.690570770000000,     0.000000000000000 ] # b  - [    -1.910923180000000,     0.000000000000000,     5.474742920000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.659962170000000,  0.500000000000000,  0.203523110000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.340037830000000,  0.500000000000000,  0.796476890000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.159962170000000,  0.000000000000000,  0.203523110000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 6    coordinates: [  0.840037830000000,  0.000000000000000,  0.796476890000000 ]    mass: 14.006700    reduced_to: 4  - symbol: K  # 7    coordinates: [  0.822962690000000,  0.500000000000000,  0.710671680000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.177037310000000,  0.500000000000000,  0.289328320000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.322962690000000,  0.000000000000000,  0.710671680000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 10    coordinates: [  0.677037310000000,  0.000000000000000,  0.289328320000000 ]    mass: 39.098300    reduced_to: 8supercell:  lattice:  - [    11.552534100000001,     0.000000000000000,     0.112315280000000 ] # a  - [     0.000000000000000,    17.071712309999999,     0.000000000000000 ] # b  - [    -3.821846360000000,     0.000000000000000,    10.949485839999999 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 3    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 5    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 9    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 10    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 11    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 12    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 13    coordinates: [  0.250000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 14    coordinates: [  0.750000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 15    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 17    coordinates: [  0.250000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 18    coordinates: [  0.750000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 19    coordinates: [  0.250000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 20    coordinates: [  0.750000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 21    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 22    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 23    coordinates: [  0.250000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 24    coordinates: [  0.750000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: N  # 25    coordinates: [  0.329981085000000,  0.166666666666667,  0.101761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.829981085000000,  0.166666666666667,  0.101761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 27    coordinates: [  0.329981085000000,  0.500000000000000,  0.101761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 28    coordinates: [  0.829981085000000,  0.500000000000000,  0.101761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 29    coordinates: [  0.329981085000000,  0.833333333333333,  0.101761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 30    coordinates: [  0.829981085000000,  0.833333333333333,  0.101761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 31    coordinates: [  0.329981085000000,  0.166666666666667,  0.601761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 32    coordinates: [  0.829981085000000,  0.166666666666667,  0.601761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 33    coordinates: [  0.329981085000000,  0.500000000000000,  0.601761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 34    coordinates: [  0.829981085000000,  0.500000000000000,  0.601761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 35    coordinates: [  0.329981085000000,  0.833333333333333,  0.601761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 36    coordinates: [  0.829981085000000,  0.833333333333333,  0.601761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 37    coordinates: [  0.170018915000000,  0.166666666666667,  0.398238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.670018915000000,  0.166666666666667,  0.398238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 39    coordinates: [  0.170018915000000,  0.500000000000000,  0.398238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 40    coordinates: [  0.670018915000000,  0.500000000000000,  0.398238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 41    coordinates: [  0.170018915000000,  0.833333333333333,  0.398238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 42    coordinates: [  0.670018915000000,  0.833333333333333,  0.398238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 43    coordinates: [  0.170018915000000,  0.166666666666667,  0.898238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 44    coordinates: [  0.670018915000000,  0.166666666666667,  0.898238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 45    coordinates: [  0.170018915000000,  0.500000000000000,  0.898238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 46    coordinates: [  0.670018915000000,  0.500000000000000,  0.898238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 47    coordinates: [  0.170018915000000,  0.833333333333333,  0.898238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 48    coordinates: [  0.670018915000000,  0.833333333333333,  0.898238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 49    coordinates: [  0.079981085000000,  0.000000000000000,  0.101761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 50    coordinates: [  0.579981085000000,  0.000000000000000,  0.101761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 51    coordinates: [  0.079981085000000,  0.333333333333333,  0.101761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 52    coordinates: [  0.579981085000000,  0.333333333333333,  0.101761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 53    coordinates: [  0.079981085000000,  0.666666666666667,  0.101761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 54    coordinates: [  0.579981085000000,  0.666666666666667,  0.101761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 55    coordinates: [  0.079981085000000,  0.000000000000000,  0.601761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 56    coordinates: [  0.579981085000000,  0.000000000000000,  0.601761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 57    coordinates: [  0.079981085000000,  0.333333333333333,  0.601761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 58    coordinates: [  0.579981085000000,  0.333333333333333,  0.601761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 59    coordinates: [  0.079981085000000,  0.666666666666667,  0.601761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 60    coordinates: [  0.579981085000000,  0.666666666666667,  0.601761555000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 61    coordinates: [  0.420018915000000,  0.000000000000000,  0.398238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 62    coordinates: [  0.920018915000000,  0.000000000000000,  0.398238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 63    coordinates: [  0.420018915000000,  0.333333333333333,  0.398238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 64    coordinates: [  0.920018915000000,  0.333333333333333,  0.398238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 65    coordinates: [  0.420018915000000,  0.666666666666667,  0.398238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 66    coordinates: [  0.920018915000000,  0.666666666666667,  0.398238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 67    coordinates: [  0.420018915000000,  0.000000000000000,  0.898238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 68    coordinates: [  0.920018915000000,  0.000000000000000,  0.898238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 69    coordinates: [  0.420018915000000,  0.333333333333333,  0.898238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 70    coordinates: [  0.920018915000000,  0.333333333333333,  0.898238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 71    coordinates: [  0.420018915000000,  0.666666666666667,  0.898238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 72    coordinates: [  0.920018915000000,  0.666666666666667,  0.898238445000000 ]    mass: 14.006700    reduced_to: 37  - symbol: K  # 73    coordinates: [  0.411481345000000,  0.166666666666667,  0.355335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 74    coordinates: [  0.911481345000000,  0.166666666666667,  0.355335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 75    coordinates: [  0.411481345000000,  0.500000000000000,  0.355335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 76    coordinates: [  0.911481345000000,  0.500000000000000,  0.355335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 77    coordinates: [  0.411481345000000,  0.833333333333333,  0.355335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 78    coordinates: [  0.911481345000000,  0.833333333333333,  0.355335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 79    coordinates: [  0.411481345000000,  0.166666666666667,  0.855335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 80    coordinates: [  0.911481345000000,  0.166666666666667,  0.855335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 81    coordinates: [  0.411481345000000,  0.500000000000000,  0.855335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 82    coordinates: [  0.911481345000000,  0.500000000000000,  0.855335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 83    coordinates: [  0.411481345000000,  0.833333333333333,  0.855335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 84    coordinates: [  0.911481345000000,  0.833333333333333,  0.855335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 85    coordinates: [  0.088518655000000,  0.166666666666667,  0.144664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 86    coordinates: [  0.588518655000000,  0.166666666666667,  0.144664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 87    coordinates: [  0.088518655000000,  0.500000000000000,  0.144664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 88    coordinates: [  0.588518655000000,  0.500000000000000,  0.144664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 89    coordinates: [  0.088518655000000,  0.833333333333333,  0.144664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 90    coordinates: [  0.588518655000000,  0.833333333333333,  0.144664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 91    coordinates: [  0.088518655000000,  0.166666666666667,  0.644664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 92    coordinates: [  0.588518655000000,  0.166666666666667,  0.644664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 93    coordinates: [  0.088518655000000,  0.500000000000000,  0.644664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 94    coordinates: [  0.588518655000000,  0.500000000000000,  0.644664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 95    coordinates: [  0.088518655000000,  0.833333333333333,  0.644664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 96    coordinates: [  0.588518655000000,  0.833333333333333,  0.644664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 97    coordinates: [  0.161481345000000,  0.000000000000000,  0.355335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 98    coordinates: [  0.661481345000000,  0.000000000000000,  0.355335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 99    coordinates: [  0.161481345000000,  0.333333333333333,  0.355335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 100    coordinates: [  0.661481345000000,  0.333333333333333,  0.355335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 101    coordinates: [  0.161481345000000,  0.666666666666667,  0.355335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 102    coordinates: [  0.661481345000000,  0.666666666666667,  0.355335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 103    coordinates: [  0.161481345000000,  0.000000000000000,  0.855335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 104    coordinates: [  0.661481345000000,  0.000000000000000,  0.855335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 105    coordinates: [  0.161481345000000,  0.333333333333333,  0.855335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 106    coordinates: [  0.661481345000000,  0.333333333333333,  0.855335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 107    coordinates: [  0.161481345000000,  0.666666666666667,  0.855335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 108    coordinates: [  0.661481345000000,  0.666666666666667,  0.855335840000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 109    coordinates: [  0.338518655000000,  0.000000000000000,  0.144664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 110    coordinates: [  0.838518655000000,  0.000000000000000,  0.144664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 111    coordinates: [  0.338518655000000,  0.333333333333333,  0.144664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 112    coordinates: [  0.838518655000000,  0.333333333333333,  0.144664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 113    coordinates: [  0.338518655000000,  0.666666666666667,  0.144664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 114    coordinates: [  0.838518655000000,  0.666666666666667,  0.144664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 115    coordinates: [  0.338518655000000,  0.000000000000000,  0.644664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 116    coordinates: [  0.838518655000000,  0.000000000000000,  0.644664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 117    coordinates: [  0.338518655000000,  0.333333333333333,  0.644664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 118    coordinates: [  0.838518655000000,  0.333333333333333,  0.644664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 119    coordinates: [  0.338518655000000,  0.666666666666667,  0.644664160000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 120    coordinates: [  0.838518655000000,  0.666666666666667,  0.644664160000000 ]    mass: 39.098300    reduced_to: 85born_effective_charge:- # 1 (C)  - [  0.415952720000000,  0.000000000000000,  1.532617560000000 ]  - [  0.000000000000000, -0.348151000000000,  0.000000000000000 ]  - [  1.473381510000000,  0.000000000000000,  2.594462090000000 ]- # 2 (N)  - [ -1.377782620000000, -0.000000000000000, -0.749711260000000 ]  - [ -0.000000000000000, -0.964863270000000, -0.000000000000000 ]  - [ -0.711360590000000, -0.000000000000000, -2.516590130000000 ]- # 3 (N)  - [ -1.377782620000000, -0.000000000000000, -0.749711260000000 ]  - 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