# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/12deeffc-cc83-41bf-94e2-00290aaf44cf/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 K5H(CN2)2 / P4/ncc (130) / materials id 777297](https://mdr.nims.go.jp/datasets/59bbefd0-fb71-496d-9ab6-cabea6b47769)

## 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: "P4/ncc"  number: 130  Hall_symbol: "P 4ab 2n -1ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.049281830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.049281830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.067559449999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.294779410000000,  0.396140310000000,  0.100621450000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.294779410000000,  0.603859690000000,  0.600621450000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.396140310000000,  0.294779410000000,  0.399378550000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.396140310000000,  0.705220590000000,  0.899378550000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.151027040000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.651027040000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.603859690000000,  0.294779410000000,  0.899378550000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.603859690000000,  0.705220590000000,  0.399378550000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.705220590000000,  0.396140310000000,  0.600621450000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.705220590000000,  0.603859690000000,  0.100621450000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.794779410000000,  0.896140310000000,  0.899378550000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.794779410000000,  0.103859690000000,  0.399378550000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.896140310000000,  0.794779410000000,  0.600621450000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.896140310000000,  0.205220590000000,  0.100621450000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.348972960000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.848972960000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.103859690000000,  0.794779410000000,  0.100621450000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.103859690000000,  0.205220590000000,  0.600621450000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.205220590000000,  0.103859690000000,  0.899378550000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.205220590000000,  0.896140310000000,  0.399378550000000 ]    mass: 39.098300  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.402067980000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.902067980000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.097932020000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.597932020000000 ]    mass: 1.007940  - symbol: C  # 25    coordinates: [  0.352850430000000,  0.352850430000000,  0.750000000000000 ]    mass: 12.010700  - symbol: C  # 26    coordinates: [  0.352850430000000,  0.647149570000000,  0.250000000000000 ]    mass: 12.010700  - symbol: C  # 27    coordinates: [  0.647149570000000,  0.352850430000000,  0.250000000000000 ]    mass: 12.010700  - symbol: C  # 28    coordinates: [  0.647149570000000,  0.647149570000000,  0.750000000000000 ]    mass: 12.010700  - symbol: C  # 29    coordinates: [  0.852850430000000,  0.852850430000000,  0.250000000000000 ]    mass: 12.010700  - symbol: C  # 30    coordinates: [  0.852850430000000,  0.147149570000000,  0.750000000000000 ]    mass: 12.010700  - symbol: C  # 31    coordinates: [  0.147149570000000,  0.852850430000000,  0.750000000000000 ]    mass: 12.010700  - symbol: C  # 32    coordinates: [  0.147149570000000,  0.147149570000000,  0.250000000000000 ]    mass: 12.010700  - symbol: N  # 33    coordinates: [  0.305857100000000,  0.599319460000000,  0.348156410000000 ]    mass: 14.006700  - symbol: N  # 34    coordinates: [  0.305857100000000,  0.400680540000000,  0.848156410000000 ]    mass: 14.006700  - symbol: N  # 35    coordinates: [  0.400680540000000,  0.694142900000000,  0.151843590000000 ]    mass: 14.006700  - symbol: N  # 36    coordinates: [  0.400680540000000,  0.305857100000000,  0.651843590000000 ]    mass: 14.006700  - symbol: N  # 37    coordinates: [  0.599319460000000,  0.305857100000000,  0.151843590000000 ]    mass: 14.006700  - symbol: N  # 38    coordinates: [  0.599319460000000,  0.694142900000000,  0.651843590000000 ]    mass: 14.006700  - symbol: N  # 39    coordinates: [  0.694142900000000,  0.400680540000000,  0.348156410000000 ]    mass: 14.006700  - symbol: N  # 40    coordinates: [  0.694142900000000,  0.599319460000000,  0.848156410000000 ]    mass: 14.006700  - symbol: N  # 41    coordinates: [  0.805857100000000,  0.900680540000000,  0.151843590000000 ]    mass: 14.006700  - symbol: N  # 42    coordinates: [  0.805857100000000,  0.099319460000000,  0.651843590000000 ]    mass: 14.006700  - symbol: N  # 43    coordinates: [  0.900680540000000,  0.805857100000000,  0.348156410000000 ]    mass: 14.006700  - symbol: N  # 44    coordinates: [  0.900680540000000,  0.194142900000000,  0.848156410000000 ]    mass: 14.006700  - symbol: N  # 45    coordinates: [  0.099319460000000,  0.194142900000000,  0.348156410000000 ]    mass: 14.006700  - symbol: N  # 46    coordinates: [  0.099319460000000,  0.805857100000000,  0.848156410000000 ]    mass: 14.006700  - symbol: N  # 47    coordinates: [  0.194142900000000,  0.900680540000000,  0.651843590000000 ]    mass: 14.006700  - symbol: N  # 48    coordinates: [  0.194142900000000,  0.099319460000000,  0.151843590000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.110506006861762,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.110506006861762,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.090354156624837 ] # c*unit_cell:  lattice:  - [     9.049281830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.049281830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.067559449999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.294779410000000,  0.396140310000000,  0.100621450000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.294779410000000,  0.603859690000000,  0.600621450000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.396140310000000,  0.294779410000000,  0.399378550000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.396140310000000,  0.705220590000000,  0.899378550000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.151027040000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.651027040000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.603859690000000,  0.294779410000000,  0.899378550000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.603859690000000,  0.705220590000000,  0.399378550000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.705220590000000,  0.396140310000000,  0.600621450000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.705220590000000,  0.603859690000000,  0.100621450000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.794779410000000,  0.896140310000000,  0.899378550000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.794779410000000,  0.103859690000000,  0.399378550000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.896140310000000,  0.794779410000000,  0.600621450000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.896140310000000,  0.205220590000000,  0.100621450000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.348972960000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.848972960000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.103859690000000,  0.794779410000000,  0.100621450000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.103859690000000,  0.205220590000000,  0.600621450000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.205220590000000,  0.103859690000000,  0.899378550000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.205220590000000,  0.896140310000000,  0.399378550000000 ]    mass: 39.098300    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.402067980000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.902067980000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.097932020000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.597932020000000 ]    mass: 1.007940    reduced_to: 24  - symbol: C  # 25    coordinates: [  0.352850430000000,  0.352850430000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 26    coordinates: [  0.352850430000000,  0.647149570000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 26  - symbol: C  # 27    coordinates: [  0.647149570000000,  0.352850430000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 27  - symbol: C  # 28    coordinates: [  0.647149570000000,  0.647149570000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 28  - symbol: C  # 29    coordinates: [  0.852850430000000,  0.852850430000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 29  - symbol: C  # 30    coordinates: [  0.852850430000000,  0.147149570000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 30  - symbol: C  # 31    coordinates: [  0.147149570000000,  0.852850430000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 31  - symbol: C  # 32    coordinates: [  0.147149570000000,  0.147149570000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 32  - symbol: N  # 33    coordinates: [  0.305857100000000,  0.599319460000000,  0.348156410000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.305857100000000,  0.400680540000000,  0.848156410000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 35    coordinates: [  0.400680540000000,  0.694142900000000,  0.151843590000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.400680540000000,  0.305857100000000,  0.651843590000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 37    coordinates: [  0.599319460000000,  0.305857100000000,  0.151843590000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.599319460000000,  0.694142900000000,  0.651843590000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 39    coordinates: [  0.694142900000000,  0.400680540000000,  0.348156410000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.694142900000000,  0.599319460000000,  0.848156410000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.805857100000000,  0.900680540000000,  0.151843590000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.805857100000000,  0.099319460000000,  0.651843590000000 ]    mass: 14.006700    reduced_to: 42  - symbol: N  # 43    coordinates: [  0.900680540000000,  0.805857100000000,  0.348156410000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.900680540000000,  0.194142900000000,  0.848156410000000 ]    mass: 14.006700    reduced_to: 44  - symbol: N  # 45    coordinates: [  0.099319460000000,  0.194142900000000,  0.348156410000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 46    coordinates: [  0.099319460000000,  0.805857100000000,  0.848156410000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 47    coordinates: [  0.194142900000000,  0.900680540000000,  0.651843590000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 48    coordinates: [  0.194142900000000,  0.099319460000000,  0.151843590000000 ]    mass: 14.006700    reduced_to: 48supercell:  lattice:  - [     9.049281830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.049281830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.067559449999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.294779410000000,  0.396140310000000,  0.100621450000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.294779410000000,  0.603859690000000,  0.600621450000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.396140310000000,  0.294779410000000,  0.399378550000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.396140310000000,  0.705220590000000,  0.899378550000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.151027040000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.651027040000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.603859690000000,  0.294779410000000,  0.899378550000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.603859690000000,  0.705220590000000,  0.399378550000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.705220590000000,  0.396140310000000,  0.600621450000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.705220590000000,  0.603859690000000,  0.100621450000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.794779410000000,  0.896140310000000,  0.899378550000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.794779410000000,  0.103859690000000,  0.399378550000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.896140310000000,  0.794779410000000,  0.600621450000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.896140310000000,  0.205220590000000,  0.100621450000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.348972960000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.848972960000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.103859690000000,  0.794779410000000,  0.100621450000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.103859690000000,  0.205220590000000,  0.600621450000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.205220590000000,  0.103859690000000,  0.899378550000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.205220590000000,  0.896140310000000,  0.399378550000000 ]    mass: 39.098300    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.402067980000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.902067980000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.097932020000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.597932020000000 ]    mass: 1.007940    reduced_to: 24  - symbol: C  # 25    coordinates: [  0.352850430000000,  0.352850430000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 26    coordinates: [  0.352850430000000,  0.647149570000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 26  - symbol: C  # 27    coordinates: [  0.647149570000000,  0.352850430000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 27  - symbol: C  # 28    coordinates: [  0.647149570000000,  0.647149570000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 28  - symbol: C  # 29    coordinates: [  0.852850430000000,  0.852850430000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 29  - symbol: C  # 30    coordinates: [  0.852850430000000,  0.147149570000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 30  - symbol: C  # 31    coordinates: [  0.147149570000000,  0.852850430000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 31  - symbol: C  # 32    coordinates: [  0.147149570000000,  0.147149570000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 32  - symbol: N  # 33    coordinates: [  0.305857100000000,  0.599319460000000,  0.348156410000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.305857100000000,  0.400680540000000,  0.848156410000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 35    coordinates: [  0.400680540000000,  0.694142900000000,  0.151843590000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.400680540000000,  0.305857100000000,  0.651843590000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 37    coordinates: [  0.599319460000000,  0.305857100000000,  0.151843590000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.599319460000000,  0.694142900000000,  0.651843590000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 39    coordinates: [  0.694142900000000,  0.400680540000000,  0.348156410000000 ]    mass: 14.006700    reduced_to: 39  - symbol: N  # 40    coordinates: [  0.694142900000000,  0.599319460000000,  0.848156410000000 ]    mass: 14.006700    reduced_to: 40  - symbol: N  # 41    coordinates: [  0.805857100000000,  0.900680540000000,  0.151843590000000 ]    mass: 14.006700    reduced_to: 41  - symbol: N  # 42    coordinates: [  0.805857100000000,  0.099319460000000,  0.651843590000000 ]    mass: 14.006700    reduced_to: 42  - symbol: N  # 43    coordinates: [  0.900680540000000,  0.805857100000000,  0.348156410000000 ]    mass: 14.006700    reduced_to: 43  - symbol: N  # 44    coordinates: [  0.900680540000000,  0.194142900000000,  0.848156410000000 ]    mass: 14.006700    reduced_to: 44  - symbol: N  # 45    coordinates: [  0.099319460000000,  0.194142900000000,  0.348156410000000 ]    mass: 14.006700    reduced_to: 45  - symbol: N  # 46    coordinates: [  0.099319460000000,  0.805857100000000,  0.848156410000000 ]    mass: 14.006700    reduced_to: 46  - symbol: N  # 47    coordinates: [  0.194142900000000,  0.900680540000000,  0.651843590000000 ]    mass: 14.006700    reduced_to: 47  - symbol: N  # 48    coordinates: [  0.194142900000000,  0.099319460000000,  0.151843590000000 ]    mass: 14.006700    reduced_to: 48displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0178289700000000, -0.0040301200000000, -0.0012564600000000 ]  - 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