# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6561b0b9-7f6d-4afb-a2d4-9aeb1dbd0ba0/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 ZnCN2 / I-42d (122) / materials id 29826](https://mdr.nims.go.jp/datasets/0975df14-fe16-40bb-9ff4-a94de1966987)

## 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: "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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -4.392024040000000,     4.392024040000000,     2.704827190000000 ] # a  - [     4.392024040000000,    -4.392024040000000,     2.704827190000000 ] # b  - [     4.392024040000000,     4.392024040000000,    -2.704827190000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.875000000000000,  0.055357490000000,  0.680357490000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.805357490000000,  0.125000000000000,  0.180357490000000 ]    mass: 12.010700  - symbol: C  # 3    coordinates: [  0.375000000000000,  0.194642510000000,  0.319642510000000 ]    mass: 12.010700  - symbol: C  # 4    coordinates: [  0.944642510000000,  0.625000000000000,  0.819642510000000 ]    mass: 12.010700  - symbol: N  # 5    coordinates: [  0.742303850000000,  0.477326270000000,  0.882530660000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.522673730000000,  0.405204390000000,  0.264977580000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.594795610000000,  0.859773190000000,  0.117469340000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.140226810000000,  0.257696150000000,  0.735022420000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.155204390000000,  0.772673730000000,  0.764977580000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.609773190000000,  0.844795610000000,  0.617469340000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.227326270000000,  0.992303850000000,  0.382530660000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.007696150000000,  0.390226810000000,  0.235022420000000 ]    mass: 14.006700  - symbol: Zn # 13    coordinates: [  0.875000000000000,  0.579576180000000,  0.204576180000000 ]    mass: 65.380000  - symbol: Zn # 14    coordinates: [  0.329576180000000,  0.125000000000000,  0.704576180000000 ]    mass: 65.380000  - symbol: Zn # 15    coordinates: [  0.420423820000000,  0.625000000000000,  0.295423820000000 ]    mass: 65.380000  - symbol: Zn # 16    coordinates: [  0.375000000000000,  0.670423820000000,  0.795423820000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.113842728420038,     0.184854693064513 ] # a*  - [     0.113842728420038,     0.000000000000000,     0.184854693064513 ] # b*  - [     0.113842728420038,     0.113842728420038,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.784048080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.784048080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.409654380000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.430357490000000,  0.250000000000000,  0.625000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.750000000000000,  0.430357490000000,  0.375000000000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.569642510000000,  0.750000000000000,  0.625000000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.250000000000000,  0.569642510000000,  0.375000000000000 ]    mass: 12.010700    reduced_to: 4  - symbol: C  # 5    coordinates: [  0.930357490000000,  0.750000000000000,  0.125000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.250000000000000,  0.930357490000000,  0.875000000000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 7    coordinates: [  0.069642510000000,  0.250000000000000,  0.125000000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 8    coordinates: [  0.750000000000000,  0.069642510000000,  0.875000000000000 ]    mass: 12.010700    reduced_to: 4  - symbol: N  # 9    coordinates: [  0.308776540000000,  0.573754120000000,  0.168549730000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.573754120000000,  0.691223460000000,  0.831450270000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.691223460000000,  0.426245880000000,  0.168549730000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.426245880000000,  0.308776540000000,  0.831450270000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 13    coordinates: [  0.191223460000000,  0.573754120000000,  0.581450270000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.426245880000000,  0.191223460000000,  0.418549730000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 15    coordinates: [  0.573754120000000,  0.808776540000000,  0.418549730000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 16    coordinates: [  0.808776540000000,  0.426245880000000,  0.581450270000000 ]    mass: 14.006700    reduced_to: 16  - symbol: N  # 17    coordinates: [  0.808776540000000,  0.073754120000000,  0.668549730000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 18    coordinates: [  0.073754120000000,  0.191223460000000,  0.331450270000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 19    coordinates: [  0.191223460000000,  0.926245880000000,  0.668549730000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 20    coordinates: [  0.926245880000000,  0.808776540000000,  0.331450270000000 ]    mass: 14.006700    reduced_to: 12  - symbol: N  # 21    coordinates: [  0.691223460000000,  0.073754120000000,  0.081450270000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 22    coordinates: [  0.926245880000000,  0.691223460000000,  0.918549730000000 ]    mass: 14.006700    reduced_to: 14  - symbol: N  # 23    coordinates: [  0.073754120000000,  0.308776540000000,  0.918549730000000 ]    mass: 14.006700    reduced_to: 15  - symbol: N  # 24    coordinates: [  0.308776540000000,  0.926245880000000,  0.081450270000000 ]    mass: 14.006700    reduced_to: 16  - symbol: Zn # 25    coordinates: [  0.454576180000000,  0.750000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 25  - symbol: Zn # 26    coordinates: [  0.250000000000000,  0.454576180000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 26  - symbol: Zn # 27    coordinates: [  0.750000000000000,  0.545423820000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 27  - symbol: Zn # 28    coordinates: [  0.545423820000000,  0.250000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 28  - symbol: Zn # 29    coordinates: [  0.954576180000000,  0.250000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 25  - symbol: Zn # 30    coordinates: [  0.750000000000000,  0.954576180000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 26  - symbol: Zn # 31    coordinates: [  0.250000000000000,  0.045423820000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 27  - symbol: Zn # 32    coordinates: [  0.045423820000000,  0.750000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 28supercell:  lattice:  - [     8.784048080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.784048080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.819308760000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.430357490000000,  0.250000000000000,  0.312500000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.430357490000000,  0.250000000000000,  0.812500000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 3    coordinates: [  0.750000000000000,  0.430357490000000,  0.187500000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 4    coordinates: [  0.750000000000000,  0.430357490000000,  0.687500000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 5    coordinates: [  0.569642510000000,  0.750000000000000,  0.312500000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 6    coordinates: [  0.569642510000000,  0.750000000000000,  0.812500000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 7    coordinates: [  0.250000000000000,  0.569642510000000,  0.187500000000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 8    coordinates: [  0.250000000000000,  0.569642510000000,  0.687500000000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 9    coordinates: [  0.930357490000000,  0.750000000000000,  0.062500000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 10    coordinates: [  0.930357490000000,  0.750000000000000,  0.562500000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 11    coordinates: [  0.250000000000000,  0.930357490000000,  0.437500000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 12    coordinates: [  0.250000000000000,  0.930357490000000,  0.937500000000000 ]    mass: 12.010700    reduced_to: 3  - symbol: C  # 13    coordinates: [  0.069642510000000,  0.250000000000000,  0.062500000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 14    coordinates: [  0.069642510000000,  0.250000000000000,  0.562500000000000 ]    mass: 12.010700    reduced_to: 5  - symbol: C  # 15    coordinates: [  0.750000000000000,  0.069642510000000,  0.437500000000000 ]    mass: 12.010700    reduced_to: 7  - symbol: C  # 16    coordinates: [  0.750000000000000,  0.069642510000000,  0.937500000000000 ]    mass: 12.010700    reduced_to: 7  - symbol: N  # 17    coordinates: [  0.308776540000000,  0.573754120000000,  0.084274865000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 18    coordinates: [  0.308776540000000,  0.573754120000000,  0.584274865000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 19    coordinates: [  0.573754120000000,  0.691223460000000,  0.415725135000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.573754120000000,  0.691223460000000,  0.915725135000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 21    coordinates: [  0.691223460000000,  0.426245880000000,  0.084274865000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.691223460000000,  0.426245880000000,  0.584274865000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 23    coordinates: [  0.426245880000000,  0.308776540000000,  0.415725135000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 24    coordinates: [  0.426245880000000,  0.308776540000000,  0.915725135000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 25    coordinates: [  0.191223460000000,  0.573754120000000,  0.290725135000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.191223460000000,  0.573754120000000,  0.790725135000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 27    coordinates: [  0.426245880000000,  0.191223460000000,  0.209274865000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 28    coordinates: [  0.426245880000000,  0.191223460000000,  0.709274865000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 29    coordinates: [  0.573754120000000,  0.808776540000000,  0.209274865000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 30    coordinates: [  0.573754120000000,  0.808776540000000,  0.709274865000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 31    coordinates: [  0.808776540000000,  0.426245880000000,  0.290725135000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 32    coordinates: [  0.808776540000000,  0.426245880000000,  0.790725135000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 33    coordinates: [  0.808776540000000,  0.073754120000000,  0.334274865000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 34    coordinates: [  0.808776540000000,  0.073754120000000,  0.834274865000000 ]    mass: 14.006700    reduced_to: 17  - symbol: N  # 35    coordinates: [  0.073754120000000,  0.191223460000000,  0.165725135000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 36    coordinates: [  0.073754120000000,  0.191223460000000,  0.665725135000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 37    coordinates: [  0.191223460000000,  0.926245880000000,  0.334274865000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 38    coordinates: [  0.191223460000000,  0.926245880000000,  0.834274865000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 39    coordinates: [  0.926245880000000,  0.808776540000000,  0.165725135000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 40    coordinates: [  0.926245880000000,  0.808776540000000,  0.665725135000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 41    coordinates: [  0.691223460000000,  0.073754120000000,  0.040725135000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 42    coordinates: [  0.691223460000000,  0.073754120000000,  0.540725135000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 43    coordinates: [  0.926245880000000,  0.691223460000000,  0.459274865000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 44    coordinates: [  0.926245880000000,  0.691223460000000,  0.959274865000000 ]    mass: 14.006700    reduced_to: 27  - symbol: N  # 45    coordinates: [  0.073754120000000,  0.308776540000000,  0.459274865000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 46    coordinates: [  0.073754120000000,  0.308776540000000,  0.959274865000000 ]    mass: 14.006700    reduced_to: 29  - symbol: N  # 47    coordinates: [  0.308776540000000,  0.926245880000000,  0.040725135000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 48    coordinates: [  0.308776540000000,  0.926245880000000,  0.540725135000000 ]    mass: 14.006700    reduced_to: 31  - symbol: Zn # 49    coordinates: [  0.454576180000000,  0.750000000000000,  0.062500000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 50    coordinates: [  0.454576180000000,  0.750000000000000,  0.562500000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 51    coordinates: [  0.250000000000000,  0.454576180000000,  0.437500000000000 ]    mass: 65.380000    reduced_to: 51  - symbol: Zn # 52    coordinates: [  0.250000000000000,  0.454576180000000,  0.937500000000000 ]    mass: 65.380000    reduced_to: 51  - symbol: Zn # 53    coordinates: [  0.750000000000000,  0.545423820000000,  0.437500000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 54    coordinates: [  0.750000000000000,  0.545423820000000,  0.937500000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 55    coordinates: [  0.545423820000000,  0.250000000000000,  0.062500000000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 56    coordinates: [  0.545423820000000,  0.250000000000000,  0.562500000000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 57    coordinates: [  0.954576180000000,  0.250000000000000,  0.312500000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 58    coordinates: [  0.954576180000000,  0.250000000000000,  0.812500000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 59    coordinates: [  0.750000000000000,  0.954576180000000,  0.187500000000000 ]    mass: 65.380000    reduced_to: 51  - symbol: Zn # 60    coordinates: [  0.750000000000000,  0.954576180000000,  0.687500000000000 ]    mass: 65.380000    reduced_to: 51  - symbol: Zn # 61    coordinates: [  0.250000000000000,  0.045423820000000,  0.187500000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 62    coordinates: [  0.250000000000000,  0.045423820000000,  0.687500000000000 ]    mass: 65.380000    reduced_to: 53  - symbol: Zn # 63    coordinates: [  0.045423820000000,  0.750000000000000,  0.312500000000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 64    coordinates: [  0.045423820000000,  0.750000000000000,  0.812500000000000 ]    mass: 65.380000    reduced_to: 55displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1234494600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002908100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004623600000000,  0.0008521700000000, -0.0028130100000000 ]  - [  -0.0001115500000000,  0.0007878700000000, -0.0013420800000000 ]  - [  -0.0004256200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003743100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003416700000000, -0.0008495700000000, -0.0000667300000000 ]  - [  -0.0003817100000000, -0.0007882000000000,  0.0007028500000000 ]  - [   0.0004000500000000, -0.0000071600000000, -0.0001111500000000 ]  - [   0.0004000500000000,  0.0000071600000000,  0.0001111500000000 ]  - [   0.0003416700000000,  0.0008495700000000,  0.0000667300000000 ]  - [  -0.0003817100000000,  0.0007882000000000, -0.0007028500000000 ]  - [   0.0003690400000000,  0.0008569200000000, -0.0018966200000000 ]  - [   0.0003690400000000, -0.0008569200000000,  0.0018966200000000 ]  - [  -0.0004623600000000, -0.0008521700000000,  0.0028130100000000 ]  - [  -0.0001115500000000, -0.0007878700000000,  0.0013420800000000 ]  - [  -0.0007933500000000,  0.0000017200000000, -0.0000942300000000 ]  - [  -0.0002939500000000, -0.0013109800000000, -0.0011336200000000 ]  - [  -0.0001820700000000,  0.0007417600000000,  0.0001270300000000 ]  - [  -0.0002481100000000,  0.0006767600000000,  0.0001629200000000 ]  - [   0.0018590100000000,  0.0008466300000000,  0.0006780600000000 ]  - [   0.0027453300000000,  0.0012221100000000,  0.0014352000000000 ]  - 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