# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d47f2feb-28b0-404a-9b26-c151edbc4e01/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 Y3Sb4Au3 / I-43d (220) / materials id 13654](https://mdr.nims.go.jp/datasets/bfee7426-b693-4d3c-b167-2d052cdff850)

## 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:  - [    -4.895268375000000,     4.895268375000000,     4.895268375000000 ] # a  - [     4.895268375000000,    -4.895268375000000,     4.895268375000000 ] # b  - [     4.895268375000000,     4.895268375000000,    -4.895268375000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 88.905850  - symbol: Y  # 5    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Sb # 7    coordinates: [  0.177334760000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.177334760000000 ]    mass: 121.760000  - symbol: Sb # 9    coordinates: [  0.322665240000000,  0.322665240000000,  0.322665240000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.677334760000000 ]    mass: 121.760000  - symbol: Sb # 11    coordinates: [  0.000000000000000,  0.677334760000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 12    coordinates: [  0.822665240000000,  0.822665240000000,  0.822665240000000 ]    mass: 121.760000  - symbol: Sb # 13    coordinates: [  0.000000000000000,  0.177334760000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.677334760000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Au # 15    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 196.966569  - symbol: Au # 16    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 196.966569  - symbol: Au # 17    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 196.966569  - symbol: Au # 18    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 196.966569  - symbol: Au # 19    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 196.966569  - symbol: Au # 20    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.102139446031904,     0.102139446031904 ] # a*  - [     0.102139446031904,     0.000000000000000,     0.102139446031904 ] # b*  - [     0.102139446031904,     0.102139446031904,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.790536749999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.790536749999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.790536749999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 8    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 9    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 10    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 11    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Sb # 13    coordinates: [  0.661332620000000,  0.338667380000000,  0.838667380000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.338667380000000,  0.838667380000000,  0.661332620000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.661332620000000,  0.661332620000000,  0.661332620000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.088667380000000,  0.588667380000000,  0.911332620000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.088667380000000,  0.411332620000000,  0.588667380000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.411332620000000,  0.411332620000000,  0.411332620000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.838667380000000,  0.661332620000000,  0.338667380000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.411332620000000,  0.588667380000000,  0.088667380000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.161332620000000,  0.838667380000000,  0.338667380000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 22    coordinates: [  0.838667380000000,  0.338667380000000,  0.161332620000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 23    coordinates: [  0.161332620000000,  0.161332620000000,  0.161332620000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 24    coordinates: [  0.588667380000000,  0.088667380000000,  0.411332620000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 25    coordinates: [  0.588667380000000,  0.911332620000000,  0.088667380000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 26    coordinates: [  0.911332620000000,  0.911332620000000,  0.911332620000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 27    coordinates: [  0.338667380000000,  0.161332620000000,  0.838667380000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 28    coordinates: [  0.911332620000000,  0.088667380000000,  0.588667380000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Au # 29    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 196.966569    reduced_to: 29  - symbol: Au # 30    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 30  - symbol: Au # 31    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 32    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 32  - symbol: Au # 33    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 196.966569    reduced_to: 33  - symbol: Au # 34    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 34  - symbol: Au # 35    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 196.966569    reduced_to: 29  - symbol: Au # 36    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 30  - symbol: Au # 37    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 38    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 32  - symbol: Au # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 196.966569    reduced_to: 33  - symbol: Au # 40    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 34supercell:  lattice:  - [     9.790536749999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.790536749999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.790536749999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 8    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 9    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 10    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 11    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Sb # 13    coordinates: [  0.661332620000000,  0.338667380000000,  0.838667380000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.338667380000000,  0.838667380000000,  0.661332620000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.661332620000000,  0.661332620000000,  0.661332620000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.088667380000000,  0.588667380000000,  0.911332620000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.088667380000000,  0.411332620000000,  0.588667380000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.411332620000000,  0.411332620000000,  0.411332620000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.838667380000000,  0.661332620000000,  0.338667380000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.411332620000000,  0.588667380000000,  0.088667380000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.161332620000000,  0.838667380000000,  0.338667380000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 22    coordinates: [  0.838667380000000,  0.338667380000000,  0.161332620000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 23    coordinates: [  0.161332620000000,  0.161332620000000,  0.161332620000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 24    coordinates: [  0.588667380000000,  0.088667380000000,  0.411332620000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 25    coordinates: [  0.588667380000000,  0.911332620000000,  0.088667380000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 26    coordinates: [  0.911332620000000,  0.911332620000000,  0.911332620000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 27    coordinates: [  0.338667380000000,  0.161332620000000,  0.838667380000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 28    coordinates: [  0.911332620000000,  0.088667380000000,  0.588667380000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Au # 29    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 196.966569    reduced_to: 29  - symbol: Au # 30    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 30  - symbol: Au # 31    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 32    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 32  - symbol: Au # 33    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 196.966569    reduced_to: 33  - symbol: Au # 34    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 34  - symbol: Au # 35    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 196.966569    reduced_to: 29  - symbol: Au # 36    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 30  - symbol: Au # 37    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 38    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 32  - symbol: Au # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 196.966569    reduced_to: 33  - symbol: Au # 40    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 34displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0604916600000000,  0.0000011800000000,  0.0002428400000000 ]  - [   0.0006282500000000,  0.0019270100000000,  0.0004473200000000 ]  - [   0.0006331000000000,  0.0019359000000000, -0.0004599500000000 ]  - [  -0.0008494700000000, -0.0004465400000000,  0.0003004400000000 ]  - [   0.0012222500000000, -0.0013518100000000, -0.0003002600000000 ]  - [   0.0047441300000000,  0.0001453900000000, -0.0000092500000000 ]  - [   0.0001264600000000,  0.0000000400000000,  0.0000039000000000 ]  - [   0.0006355000000000,  0.0003035600000000,  0.0013603400000000 ]  - [   0.0006256500000000,  0.0003034600000000, -0.0013553500000000 ]  - [   0.0012469200000000, -0.0013641200000000,  0.0003056900000000 ]  - [  -0.0008351900000000, -0.0004607200000000, -0.0003053300000000 ]  - [  -0.0009172000000000,  0.0001453400000000,  0.0000013100000000 ]  - [   0.0026676600000000,  0.0021554200000000, -0.0049256800000000 ]  - [   0.0001414800000000,  0.0001274700000000,  0.0000694500000000 ]  - [   0.0001445700000000,  0.0001258400000000, -0.0000727800000000 ]  - [   0.0011434800000000, -0.0008253000000000,  0.0005189700000000 ]  - [  -0.0000300300000000, -0.0000773500000000, -0.0000244500000000 ]  - [  -0.0011335900000000, -0.0012129700000000, -0.0004278300000000 ]  - [   0.0009463100000000,  0.0004007400000000,  0.0002095700000000 ]  - [  -0.0000489300000000, -0.0037556300000000, -0.0003844600000000 ]  - [   0.0009327600000000,  0.0003923500000000, -0.0002065200000000 ]  - [   0.0074091200000000,  0.0030066500000000,  0.0024473600000000 ]  - [   0.0070937800000000,  0.0028989100000000, -0.0023756100000000 ]  - [  -0.0011378400000000, -0.0012331200000000,  0.0004272300000000 ]  - [  -0.0000677600000000, -0.0037864500000000,  0.0003938600000000 ]  - [   0.0011726700000000, -0.0008615200000000, -0.0005432000000000 ]  - [   0.0026331700000000,  0.0021045700000000,  0.0048384300000000 ]  - [  -0.0000390500000000, -0.0000795200000000,  0.0000261700000000 ]  - [   0.0001017300000000, -0.0005849200000000, -0.0000024600000000 ]  - [  -0.0002765100000000,  0.0000379800000000,  0.0005225700000000 ]  - [   0.0123903300000000, -0.0078664400000000, -0.0064899400000000 ]  - [   0.0119927700000000, -0.0076361900000000,  0.0062218800000000 ]  - [  -0.0000143400000000, -0.0000347500000000, -0.0000005500000000 ]  - [   0.0035914000000000,  0.0069793200000000,  0.0036923100000000 ]  - [   0.0002212400000000,  0.0001450300000000, -0.0000001200000000 ]  - [   0.0036180600000000,  0.0068724300000000, -0.0036308600000000 ]  - [   0.0001214700000000,  0.0004720700000000,  0.0002099800000000 ]  - [   0.0001105800000000,  0.0004754300000000, -0.0002053800000000 ]  - [  -0.0001854100000000,  0.0005717300000000,  0.0000001400000000 ]  - [  -0.0002678600000000,  0.0000495200000000, -0.0005197500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0429108700000000 ]  - [   0.0003036700000000,  0.0010407500000000, -0.0008359500000000 ]  - [  -0.0003036700000000, -0.0010407500000000, -0.0008359500000000 ]  - [   0.0010390700000000, -0.0019252000000000,  0.0012250500000000 ]  - 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