# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f86510fe-718a-4e3d-8752-3cc6a187a90b/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 Zr3Ni3Sb4 / I-43d (220) / materials id 17926](https://mdr.nims.go.jp/datasets/6cef7af5-81a9-4b80-9b0f-405783259c49)

## 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-43d"  number: 220  Hall_symbol: "I -4bd 2c 3"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,   1 ]primitive_cell:  lattice:  - [    -4.506249545000000,     4.506249545000000,     4.506249545000000 ] # a  - [     4.506249545000000,    -4.506249545000000,     4.506249545000000 ] # b  - [     4.506249545000000,     4.506249545000000,    -4.506249545000000 ] # c  points:  - symbol: Ni # 1    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 58.693400  - symbol: Ni # 2    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 58.693400  - symbol: Ni # 3    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 58.693400  - symbol: Ni # 4    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 58.693400  - symbol: Ni # 5    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 58.693400  - symbol: Ni # 6    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 58.693400  - symbol: Zr # 7    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 91.224000  - symbol: Zr # 8    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 91.224000  - symbol: Zr # 9    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 91.224000  - symbol: Zr # 10    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 91.224000  - symbol: Zr # 11    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 91.224000  - symbol: Zr # 12    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 91.224000  - symbol: Sb # 13    coordinates: [  0.664936180000000,  0.664936180000000,  0.664936180000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.335063820000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 15    coordinates: [  0.835063820000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.835063820000000 ]    mass: 121.760000  - symbol: Sb # 17    coordinates: [  0.335063820000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.335063820000000 ]    mass: 121.760000  - symbol: Sb # 19    coordinates: [  0.164936180000000,  0.164936180000000,  0.164936180000000 ]    mass: 121.760000  - symbol: Sb # 20    coordinates: [  0.000000000000000,  0.835063820000000,  0.500000000000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.110957015364314,     0.110957015364314 ] # a*  - [     0.110957015364314,     0.000000000000000,     0.110957015364314 ] # b*  - [     0.110957015364314,     0.110957015364314,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.012499090000000,     0.000000000000000,    -0.000000000000000 ] # a  - [     0.000000000000000,     9.012499090000000,    -0.000000000000000 ] # b  - [    -0.000000000000000,     0.000000000000000,     9.012499090000000 ] # c  points:  - symbol: Ni # 1    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 58.693400    reduced_to: 1  - symbol: Ni # 2    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 58.693400    reduced_to: 2  - symbol: Ni # 3    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 58.693400    reduced_to: 3  - symbol: Ni # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 58.693400    reduced_to: 4  - symbol: Ni # 5    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 58.693400    reduced_to: 5  - symbol: Ni # 6    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 58.693400    reduced_to: 6  - symbol: Ni # 7    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 58.693400    reduced_to: 1  - symbol: Ni # 8    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 58.693400    reduced_to: 2  - symbol: Ni # 9    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 58.693400    reduced_to: 3  - symbol: Ni # 10    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 58.693400    reduced_to: 4  - symbol: Ni # 11    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 58.693400    reduced_to: 5  - symbol: Ni # 12    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 58.693400    reduced_to: 6  - symbol: Zr # 13    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 14    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 14  - symbol: Zr # 15    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 15  - symbol: Zr # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 16  - symbol: Zr # 17    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 18    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: Zr # 19    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 20    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 14  - symbol: Zr # 21    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 15  - symbol: Zr # 22    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 16  - symbol: Zr # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 24    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: Sb # 25    coordinates: [  0.832468090000000,  0.832468090000000,  0.832468090000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.417531910000000,  0.082468090000000,  0.917531910000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.832468090000000,  0.167531910000000,  0.667531910000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 28    coordinates: [  0.167531910000000,  0.667531910000000,  0.832468090000000 ]    mass: 121.760000    reduced_to: 28  - symbol: Sb # 29    coordinates: [  0.082468090000000,  0.917531910000000,  0.417531910000000 ]    mass: 121.760000    reduced_to: 29  - symbol: Sb # 30    coordinates: [  0.417531910000000,  0.917531910000000,  0.582468090000000 ]    mass: 121.760000    reduced_to: 30  - symbol: Sb # 31    coordinates: [  0.582468090000000,  0.582468090000000,  0.582468090000000 ]    mass: 121.760000    reduced_to: 31  - symbol: Sb # 32    coordinates: [  0.167531910000000,  0.332468090000000,  0.667531910000000 ]    mass: 121.760000    reduced_to: 32  - symbol: Sb # 33    coordinates: [  0.332468090000000,  0.332468090000000,  0.332468090000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 34    coordinates: [  0.917531910000000,  0.582468090000000,  0.417531910000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 35    coordinates: [  0.332468090000000,  0.667531910000000,  0.167531910000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 36    coordinates: [  0.667531910000000,  0.167531910000000,  0.332468090000000 ]    mass: 121.760000    reduced_to: 28  - symbol: Sb # 37    coordinates: [  0.582468090000000,  0.417531910000000,  0.917531910000000 ]    mass: 121.760000    reduced_to: 29  - symbol: Sb # 38    coordinates: [  0.917531910000000,  0.417531910000000,  0.082468090000000 ]    mass: 121.760000    reduced_to: 30  - symbol: Sb # 39    coordinates: [  0.082468090000000,  0.082468090000000,  0.082468090000000 ]    mass: 121.760000    reduced_to: 31  - symbol: Sb # 40    coordinates: [  0.667531910000000,  0.832468090000000,  0.167531910000000 ]    mass: 121.760000    reduced_to: 32supercell:  lattice:  - [     9.012499090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.012499090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.012499090000000 ] # c  points:  - symbol: Ni # 1    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 58.693400    reduced_to: 1  - symbol: Ni # 2    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 58.693400    reduced_to: 2  - symbol: Ni # 3    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 58.693400    reduced_to: 3  - symbol: Ni # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 58.693400    reduced_to: 4  - symbol: Ni # 5    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 58.693400    reduced_to: 5  - symbol: Ni # 6    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 58.693400    reduced_to: 6  - symbol: Ni # 7    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 58.693400    reduced_to: 1  - symbol: Ni # 8    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 58.693400    reduced_to: 2  - symbol: Ni # 9    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 58.693400    reduced_to: 3  - symbol: Ni # 10    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 58.693400    reduced_to: 4  - symbol: Ni # 11    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 58.693400    reduced_to: 5  - symbol: Ni # 12    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 58.693400    reduced_to: 6  - symbol: Zr # 13    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 14    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 14  - symbol: Zr # 15    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 15  - symbol: Zr # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 91.224000    reduced_to: 16  - symbol: Zr # 17    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 18    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: Zr # 19    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 13  - symbol: Zr # 20    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 14  - symbol: Zr # 21    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 15  - symbol: Zr # 22    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 91.224000    reduced_to: 16  - symbol: Zr # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 24    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: Sb # 25    coordinates: [  0.832468090000000,  0.832468090000000,  0.832468090000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.417531910000000,  0.082468090000000,  0.917531910000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.832468090000000,  0.167531910000000,  0.667531910000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 28    coordinates: [  0.167531910000000,  0.667531910000000,  0.832468090000000 ]    mass: 121.760000    reduced_to: 28  - symbol: Sb # 29    coordinates: [  0.082468090000000,  0.917531910000000,  0.417531910000000 ]    mass: 121.760000    reduced_to: 29  - symbol: Sb # 30    coordinates: [  0.417531910000000,  0.917531910000000,  0.582468090000000 ]    mass: 121.760000    reduced_to: 30  - symbol: Sb # 31    coordinates: [  0.582468090000000,  0.582468090000000,  0.582468090000000 ]    mass: 121.760000    reduced_to: 31  - symbol: Sb # 32    coordinates: [  0.167531910000000,  0.332468090000000,  0.667531910000000 ]    mass: 121.760000    reduced_to: 32  - symbol: Sb # 33    coordinates: [  0.332468090000000,  0.332468090000000,  0.332468090000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 34    coordinates: [  0.917531910000000,  0.582468090000000,  0.417531910000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 35    coordinates: [  0.332468090000000,  0.667531910000000,  0.167531910000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 36    coordinates: [  0.667531910000000,  0.167531910000000,  0.332468090000000 ]    mass: 121.760000    reduced_to: 28  - symbol: Sb # 37    coordinates: [  0.582468090000000,  0.417531910000000,  0.917531910000000 ]    mass: 121.760000    reduced_to: 29  - symbol: Sb # 38    coordinates: [  0.917531910000000,  0.417531910000000,  0.082468090000000 ]    mass: 121.760000    reduced_to: 30  - symbol: Sb # 39    coordinates: [  0.082468090000000,  0.082468090000000,  0.082468090000000 ]    mass: 121.760000    reduced_to: 31  - symbol: Sb # 40    coordinates: [  0.667531910000000,  0.832468090000000,  0.167531910000000 ]    mass: 121.760000    reduced_to: 32displacements:- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0005067100000000, -0.0775719000000000,  0.0000036100000000 ]  - [  -0.0002385300000000,  0.0016058400000000, -0.0002503500000000 ]  - [   0.0000005500000000, -0.0022477500000000,  0.0010857500000000 ]  - [   0.0002767300000000,  0.0006987100000000,  0.0002972900000000 ]  - [  -0.0002661200000000,  0.0006995700000000,  0.0005913500000000 ]  - [   0.0002655900000000,  0.0016296900000000, -0.0002853500000000 ]  - [  -0.0000003900000000,  0.0005634700000000, -0.0000002200000000 ]  - [  -0.0002563300000000, -0.0003798800000000, -0.0002619700000000 ]  - [   0.0000020600000000,  0.0015148000000000,  0.0010868000000000 ]  - [   0.0002557200000000,  0.0007031300000000,  0.0005795200000000 ]  - [  -0.0002598900000000,  0.0007020300000000,  0.0002959700000000 ]  - [   0.0002465100000000, -0.0003760500000000, -0.0002594800000000 ]  - [  -0.0015845400000000,  0.0050436900000000,  0.0024786000000000 ]  - [  -0.0000086300000000, -0.0001160400000000,  0.0007132100000000 ]  - [   0.0000037900000000, -0.0013815700000000,  0.0007339000000000 ]  - [  -0.0003744100000000,  0.0001698800000000,  0.0003928700000000 ]  - [  -0.0014290900000000,  0.0071226200000000, -0.0053460800000000 ]  - [   0.0016319300000000,  0.0050892500000000,  0.0025650000000000 ]  - [   0.0007171800000000, -0.0014167300000000, -0.0005297700000000 ]  - [  -0.0000037700000000,  0.0019915200000000,  0.0004398000000000 ]  - [   0.0000000300000000,  0.0004226300000000, -0.0008116100000000 ]  - [   0.0013379300000000,  0.0067964500000000, -0.0051994500000000 ]  - [   0.0003754400000000,  0.0001745100000000,  0.0003995400000000 ]  - [  -0.0007231500000000, -0.0014298600000000, -0.0005267900000000 ]  - [  -0.0003726600000000,  0.0009735700000000, -0.0011546000000000 ]  - [  -0.0003113500000000,  0.0002744200000000, -0.0000157800000000 ]  - [   0.0003583400000000,  0.0009723500000000, -0.0011365900000000 ]  - [  -0.0000282600000000,  0.0003780400000000,  0.0000037500000000 ]  - [   0.0013706200000000,  0.0017537500000000,  0.0000861500000000 ]  - [   0.0003133600000000,  0.0002712900000000, -0.0000277900000000 ]  - [   0.0001469400000000, -0.0000003500000000,  0.0001200000000000 ]  - [   0.0000476500000000,  0.0003755900000000, -0.0000009600000000 ]  - [  -0.0199214400000000,  0.0163966800000000, -0.0078444700000000 ]  - [  -0.0111239300000000,  0.0047741100000000,  0.0094673800000000 ]  - [   0.0205709000000000,  0.0167844700000000, -0.0081356500000000 ]  - [   0.0002910700000000,  0.0002565400000000,  0.0004591500000000 ]  - [  -0.0001461500000000,  0.0000079400000000,  0.0001290600000000 ]  - [   0.0109927300000000,  0.0047889300000000,  0.0093218500000000 ]  - [  -0.0013539300000000,  0.0017315200000000,  0.0000631600000000 ]  - [  -0.0002957900000000,  0.0002531400000000,  0.0004732200000000 ]- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1371050500000000, -0.0000000000000000, -0.0000000000000000 ]  - [  -0.0003885300000000, -0.0006587800000000,  0.0002957200000000 ]  - [   0.0002986600000000, -0.0000000000000000, -0.0000000000000000 ]  - [   0.0016313500000000,  0.0005996700000000,  0.0006556800000000 ]  - [  -0.0003774500000000, -0.0002939900000000, -0.0006469500000000 ]  - [  -0.0003885300000000,  0.0006587800000000, -0.0002957200000000 ]  - [   0.0004775900000000, -0.0000000000000000, -0.0000000000000000 ]  - [   0.0016072600000000, -0.0006509200000000,  0.0005769300000000 ]  - [   0.0003183100000000, -0.0000000000000000, -0.0000000000000000 ]  - [  -0.0003774500000000,  0.0002939900000000,  0.0006469500000000 ]  - [   0.0016313500000000, -0.0005996700000000, -0.0006556800000000 ]  - [   0.0016072600000000,  0.0006509200000000, -0.0005769300000000 ]  - [   0.0052134500000000, -0.0034116500000000, -0.0022620400000000 ]  - [   0.0003732400000000, -0.0000000000000000, -0.0000000000000000 ]  - [  -0.0004666800000000, -0.0000000000000000, -0.0000000000000000 ]  - [  -0.0011450700000000, -0.0011665300000000,  0.0015552900000000 ]  - [   0.0051697100000000, -0.0021102700000000,  0.0033398300000000 ]  - [   0.0052134500000000,  0.0034116500000000,  0.0022620400000000 ]  - [  -0.0011473600000000,  0.0015487900000000,  0.0011398100000000 ]  - 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