# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5e508597-4808-49f7-8f31-4a1022b0aaeb/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 Pr3Sb4Au3 / I-43d (220) / materials id 861503](https://mdr.nims.go.jp/datasets/f0804447-c724-4273-9e96-0452700eeaae)

## 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:  - [    -4.998482050000000,     4.998482050000000,     4.998482050000000 ] # a  - [     4.998482050000000,    -4.998482050000000,     4.998482050000000 ] # b  - [     4.998482050000000,     4.998482050000000,    -4.998482050000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 140.907650  - symbol: Pr # 2    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 140.907650  - symbol: Pr # 3    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 140.907650  - symbol: Pr # 4    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 140.907650  - symbol: Pr # 5    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 140.907650  - symbol: Pr # 6    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 140.907650  - symbol: Sb # 7    coordinates: [  0.172888720000000,  0.172888720000000,  0.172888720000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.327111280000000 ]    mass: 121.760000  - symbol: Sb # 9    coordinates: [  0.327111280000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.000000000000000,  0.327111280000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 11    coordinates: [  0.672888720000000,  0.672888720000000,  0.672888720000000 ]    mass: 121.760000  - symbol: Sb # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.827111280000000 ]    mass: 121.760000  - symbol: Sb # 13    coordinates: [  0.000000000000000,  0.827111280000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 14    coordinates: [  0.827111280000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Au # 15    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 196.966569  - symbol: Au # 16    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 196.966569  - symbol: Au # 17    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 196.966569  - symbol: Au # 18    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 196.966569  - symbol: Au # 19    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 196.966569  - symbol: Au # 20    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.100030368219488,     0.100030368219488 ] # a*  - [     0.100030368219488,     0.000000000000000,     0.100030368219488 ] # b*  - [     0.100030368219488,     0.100030368219488,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.996964100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.996964100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.996964100000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 8    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 9    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 10    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 11    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 12    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Sb # 13    coordinates: [  0.586444360000000,  0.586444360000000,  0.586444360000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.413555640000000,  0.913555640000000,  0.586444360000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.586444360000000,  0.413555640000000,  0.913555640000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.913555640000000,  0.586444360000000,  0.413555640000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.836444360000000,  0.836444360000000,  0.836444360000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.663555640000000,  0.163555640000000,  0.336444360000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.163555640000000,  0.336444360000000,  0.663555640000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.336444360000000,  0.663555640000000,  0.163555640000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.086444360000000,  0.086444360000000,  0.086444360000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 22    coordinates: [  0.913555640000000,  0.413555640000000,  0.086444360000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 23    coordinates: [  0.086444360000000,  0.913555640000000,  0.413555640000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 24    coordinates: [  0.413555640000000,  0.086444360000000,  0.913555640000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 25    coordinates: [  0.336444360000000,  0.336444360000000,  0.336444360000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 26    coordinates: [  0.163555640000000,  0.663555640000000,  0.836444360000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 27    coordinates: [  0.663555640000000,  0.836444360000000,  0.163555640000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 28    coordinates: [  0.836444360000000,  0.163555640000000,  0.663555640000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Au # 29    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 29  - symbol: Au # 30    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 30  - symbol: Au # 31    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 32    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 196.966569    reduced_to: 32  - symbol: Au # 33    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 33  - symbol: Au # 34    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 196.966569    reduced_to: 34  - symbol: Au # 35    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 29  - symbol: Au # 36    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 30  - symbol: Au # 37    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 38    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 196.966569    reduced_to: 32  - symbol: Au # 39    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 33  - symbol: Au # 40    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 196.966569    reduced_to: 34supercell:  lattice:  - [     9.996964100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.996964100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.996964100000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 8    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 9    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 10    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 11    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 12    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Sb # 13    coordinates: [  0.586444360000000,  0.586444360000000,  0.586444360000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.413555640000000,  0.913555640000000,  0.586444360000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.586444360000000,  0.413555640000000,  0.913555640000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.913555640000000,  0.586444360000000,  0.413555640000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.836444360000000,  0.836444360000000,  0.836444360000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.663555640000000,  0.163555640000000,  0.336444360000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 19    coordinates: [  0.163555640000000,  0.336444360000000,  0.663555640000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.336444360000000,  0.663555640000000,  0.163555640000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.086444360000000,  0.086444360000000,  0.086444360000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 22    coordinates: [  0.913555640000000,  0.413555640000000,  0.086444360000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 23    coordinates: [  0.086444360000000,  0.913555640000000,  0.413555640000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 24    coordinates: [  0.413555640000000,  0.086444360000000,  0.913555640000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 25    coordinates: [  0.336444360000000,  0.336444360000000,  0.336444360000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 26    coordinates: [  0.163555640000000,  0.663555640000000,  0.836444360000000 ]    mass: 121.760000    reduced_to: 18  - symbol: Sb # 27    coordinates: [  0.663555640000000,  0.836444360000000,  0.163555640000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 28    coordinates: [  0.836444360000000,  0.163555640000000,  0.663555640000000 ]    mass: 121.760000    reduced_to: 20  - symbol: Au # 29    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 29  - symbol: Au # 30    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 30  - symbol: Au # 31    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 32    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 196.966569    reduced_to: 32  - symbol: Au # 33    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 33  - symbol: Au # 34    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 196.966569    reduced_to: 34  - symbol: Au # 35    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 196.966569    reduced_to: 29  - symbol: Au # 36    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 196.966569    reduced_to: 30  - symbol: Au # 37    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 31  - symbol: Au # 38    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 196.966569    reduced_to: 32  - symbol: Au # 39    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 196.966569    reduced_to: 33  - symbol: Au # 40    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 196.966569    reduced_to: 34displacements:- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0002450100000000, -0.0713603300000000, -0.0000006000000000 ]  - [  -0.0000012400000000, -0.0009311400000000,  0.0001670100000000 ]  - [  -0.0005054000000000,  0.0013097800000000, -0.0017266500000000 ]  - [  -0.0017195200000000,  0.0008472500000000,  0.0002372000000000 ]  - [   0.0005028300000000, -0.0007052100000000, -0.0006518400000000 ]  - [   0.0017146500000000,  0.0008348900000000,  0.0002380400000000 ]  - [  -0.0000032000000000,  0.0002368700000000, -0.0000001200000000 ]  - [   0.0000077500000000,  0.0049621400000000,  0.0001673200000000 ]  - [  -0.0004988500000000, -0.0007184800000000, -0.0006358300000000 ]  - [  -0.0006362400000000,  0.0008369800000000,  0.0022370200000000 ]  - [   0.0004966600000000,  0.0012796400000000, -0.0017075400000000 ]  - [   0.0006508100000000,  0.0008452800000000,  0.0022477000000000 ]  - [  -0.0003667900000000, -0.0006662100000000, -0.0011711500000000 ]  - [  -0.0000111600000000, -0.0000342000000000, -0.0000488900000000 ]  - [   0.0003629300000000, -0.0006662400000000, -0.0011500800000000 ]  - [  -0.0004638000000000,  0.0002840800000000, -0.0043568200000000 ]  - [  -0.0030183600000000,  0.0092726300000000,  0.0035685400000000 ]  - [   0.0001236400000000,  0.0011010500000000,  0.0003822000000000 ]  - [  -0.0049425500000000,  0.0028059100000000,  0.0021073300000000 ]  - [  -0.0000459900000000,  0.0001424900000000,  0.0000309600000000 ]  - [  -0.0005261400000000,  0.0010389200000000, -0.0009505300000000 ]  - [   0.0004556600000000,  0.0003024000000000, -0.0043240500000000 ]  - [   0.0005481100000000,  0.0010682700000000, -0.0009860500000000 ]  - [   0.0000092300000000, -0.0000252700000000, -0.0000491200000000 ]  - [   0.0000487300000000,  0.0001407300000000,  0.0000321100000000 ]  - [   0.0050360600000000,  0.0028447100000000,  0.0021613400000000 ]  - [  -0.0001262300000000,  0.0011148800000000,  0.0003900600000000 ]  - [   0.0029287300000000,  0.0088999600000000,  0.0034440800000000 ]  - [   0.0000008600000000,  0.0000657800000000,  0.0001373700000000 ]  - [  -0.0000000900000000,  0.0006792600000000,  0.0000856000000000 ]  - [  -0.0004602600000000, -0.0002716400000000,  0.0001368700000000 ]  - [  -0.0075932000000000,  0.0138823800000000, -0.0083989900000000 ]  - [  -0.0043404100000000,  0.0033193200000000,  0.0081660200000000 ]  - [   0.0078856300000000,  0.0143094800000000, -0.0086510800000000 ]  - [   0.0000005300000000, -0.0005247000000000,  0.0004346400000000 ]  - [   0.0000020800000000,  0.0000891900000000, -0.0006117100000000 ]  - [   0.0042779200000000,  0.0033548900000000,  0.0080551200000000 ]  - [   0.0001524700000000,  0.0001419000000000,  0.0004248500000000 ]  - [   0.0004567800000000, -0.0002616600000000,  0.0001490900000000 ]  - [  -0.0001576200000000,  0.0001540300000000,  0.0004205900000000 ]- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0488024400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004586700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007052900000000, -0.0011347300000000,  0.0002376200000000 ]  - [   0.0012833900000000, -0.0022305700000000, -0.0011307800000000 ]  - [   0.0013066700000000,  0.0011448400000000, -0.0022540800000000 ]  - [   0.0012833900000000,  0.0022305700000000,  0.0011307800000000 ]  - [  -0.0006536600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004698800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013066700000000, -0.0011448400000000,  0.0022540800000000 ]  - [  -0.0007177300000000, -0.0002375600000000, -0.0011409900000000 ]  - [  -0.0007052900000000,  0.0011347300000000, -0.0002376200000000 ]  - [  -0.0007177300000000,  0.0002375600000000,  0.0011409900000000 ]  - [   0.0077198300000000, -0.0005988300000000,  0.0034144300000000 ]  - [  -0.0006163700000000, -0.0000236900000000, -0.0001713900000000 ]  - [   0.0077198300000000,  0.0005988300000000, -0.0034144300000000 ]  - [   0.0006470800000000, -0.0007081100000000, -0.0008420300000000 ]  - [   0.0006486900000000, -0.0008696800000000,  0.0006960000000000 ]  - [   0.0003776800000000,  0.0001733900000000,  0.0004996200000000 ]  - [   0.0079994700000000, -0.0035891400000000, -0.0006809500000000 ]  - 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