# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2ebf9b81-acb6-4f40-a175-cfbf7b83177d/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 HfSiO4 / I4_1/amd (141) / materials id 4609](https://mdr.nims.go.jp/datasets/d29a0a99-09ba-4f38-906b-14c069f84b9a)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4_1/amd"  number: 141  Hall_symbol: "I 4bw 2bw -1bw"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:  - [    -3.280712330000000,     3.280712330000000,     2.980256115000000 ] # a  - [     3.280712330000000,    -3.280712330000000,     2.980256115000000 ] # b  - [     3.280712330000000,     3.280712330000000,    -2.980256115000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.067430060000000,  0.382147940000000,  0.314717880000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.132147940000000,  0.317430060000000,  0.814717880000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.502712180000000,  0.317430060000000,  0.185282120000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.067430060000000,  0.752712180000000,  0.685282120000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.617852060000000,  0.932569940000000,  0.685282120000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.682569940000000,  0.867852060000000,  0.185282120000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.682569940000000,  0.497287820000000,  0.814717880000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.247287820000000,  0.932569940000000,  0.314717880000000 ]    mass: 15.999400  - symbol: Si # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Hf # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 178.490000  - symbol: Hf # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.152405925819165,     0.167770815898485 ] # a*  - [     0.152405925819165,     0.000000000000000,     0.167770815898485 ] # b*  - [     0.152405925819165,     0.152405925819165,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.561424660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.561424660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.960512230000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.314717880000000,  0.000000000000000,  0.067430060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.814717880000000,  0.317430060000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.185282120000000,  0.317430060000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.685282120000000,  0.000000000000000,  0.067430060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.185282120000000,  0.432569940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.185282120000000,  0.000000000000000,  0.682569940000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.814717880000000,  0.000000000000000,  0.682569940000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.814717880000000,  0.432569940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.814717880000000,  0.500000000000000,  0.567430060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.314717880000000,  0.817430060000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.685282120000000,  0.817430060000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.185282120000000,  0.500000000000000,  0.567430060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.685282120000000,  0.932569940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.685282120000000,  0.500000000000000,  0.182569940000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.314717880000000,  0.500000000000000,  0.182569940000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.314717880000000,  0.932569940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Si # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 18  - symbol: Si # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 18  - symbol: Hf # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 178.490000    reduced_to: 21  - symbol: Hf # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 22  - symbol: Hf # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 178.490000    reduced_to: 21  - symbol: Hf # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 22supercell:  lattice:  - [     6.561424660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.561424660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.921024460000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.314717880000000,  0.000000000000000,  0.033715030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.314717880000000,  0.000000000000000,  0.533715030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.814717880000000,  0.158715030000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.814717880000000,  0.658715030000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.185282120000000,  0.158715030000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.185282120000000,  0.658715030000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.685282120000000,  0.000000000000000,  0.033715030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.685282120000000,  0.000000000000000,  0.533715030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.185282120000000,  0.216284970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.185282120000000,  0.716284970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.185282120000000,  0.000000000000000,  0.341284970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.185282120000000,  0.000000000000000,  0.841284970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.814717880000000,  0.000000000000000,  0.341284970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.814717880000000,  0.000000000000000,  0.841284970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.814717880000000,  0.216284970000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.814717880000000,  0.716284970000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.814717880000000,  0.500000000000000,  0.283715030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.814717880000000,  0.500000000000000,  0.783715030000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.314717880000000,  0.408715030000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.314717880000000,  0.908715030000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.685282120000000,  0.408715030000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.685282120000000,  0.908715030000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.185282120000000,  0.500000000000000,  0.283715030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.185282120000000,  0.500000000000000,  0.783715030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.685282120000000,  0.466284970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.685282120000000,  0.966284970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.685282120000000,  0.500000000000000,  0.091284970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.685282120000000,  0.500000000000000,  0.591284970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.314717880000000,  0.500000000000000,  0.091284970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.314717880000000,  0.500000000000000,  0.591284970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.314717880000000,  0.466284970000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.314717880000000,  0.966284970000000 ]    mass: 15.999400    reduced_to: 15  - symbol: Si # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Hf # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 178.490000    reduced_to: 41  - symbol: Hf # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 178.490000    reduced_to: 41  - symbol: Hf # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 178.490000    reduced_to: 43  - symbol: Hf # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 178.490000    reduced_to: 43  - symbol: Hf # 45    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 178.490000    reduced_to: 41  - symbol: Hf # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 178.490000    reduced_to: 41  - symbol: Hf # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 43  - symbol: Hf # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 43born_effective_charge:- # 1 (O)  - [ -3.064290910000000,  0.000000000000000, -0.325857980000000 ]  - [ -0.000000000000000, -1.149546720000000,  0.000000000000000 ]  - [ -0.157608700000000,  0.000000000000000, -2.213560570000000 ]- # 2 (O)  - [ -1.149546720000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -3.064290910000000, -0.325857980000000 ]  - [ -0.000000000000000, -0.157608700000000, -2.213560570000000 ]- # 3 (O)  - [ -1.149546720000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -3.064290910000000,  0.325857980000000 ]  - [  0.000000000000000,  0.157608700000000, -2.213560570000000 ]- # 4 (O)  - [ -3.064290910000000,  0.000000000000000,  0.325857980000000 ]  - [ -0.000000000000000, -1.149546720000000, -0.000000000000000 ]  - [  0.157608700000000, -0.000000000000000, -2.213560570000000 ]- # 5 (O)  - [ -1.149546720000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.064290910000000, -0.325857980000000 ]  - [  0.000000000000000, -0.157608700000000, -2.213560570000000 ]- # 6 (O)  - [ -3.064290910000000, -0.000000000000000, -0.325857980000000 ]  - [  0.000000000000000, -1.149546720000000, -0.000000000000000 ]  - [ -0.157608700000000, -0.000000000000000, -2.213560570000000 ]- # 7 (O)  - [ -3.064290910000000, -0.000000000000000,  0.325857980000000 ]  - [  0.000000000000000, -1.149546720000000,  0.000000000000000 ]  - [  0.157608700000000,  0.000000000000000, -2.213560570000000 ]- # 8 (O)  - [ -1.149546720000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -3.064290910000000,  0.325857980000000 ]  - [ -0.000000000000000,  0.157608700000000, -2.213560570000000 ]- # 9 (Si)  - [  3.155283770000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.155283770000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  4.245343150000000 ]- # 10 (Si)  - [  3.155283770000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.155283770000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.245343150000000 ]- # 11 (Hf)  - [  5.272391510000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  5.272391510000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.608899120000000 ]- # 12 (Hf)  - [  5.272391510000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.272391510000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.608899120000000 ]dielectric_constant:  - [  3.891701170000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.891701170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.124848240000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.3186513400000000,  0.0000000000000000, -0.1393695800000000 ]  - [  -0.0011650300000000,  0.0000000000000000, -0.0000981600000000 ]  - [   0.0088434100000000,  0.0057616200000000, -0.0091229100000000 ]  - [   0.0006648800000000,  0.0008052700000000,  0.0015299400000000 ]  - [   0.0088434100000000, -0.0057616200000000, -0.0091229100000000 ]  - [   0.0006648800000000, -0.0008052700000000,  0.0015299400000000 ]  - [   0.0886347200000000,  0.0000000000000000, -0.0114463800000000 ]  - [   0.0011317500000000,  0.0000000000000000, -0.0001201100000000 ]  - [   0.0014438600000000,  0.0038103800000000,  0.0100580000000000 ]  - [  -0.0004826300000000,  0.0011407500000000, -0.0022088100000000 ]  - [  -0.0021505000000000,  0.0000000000000000, -0.0015074300000000 ]  - [   0.0007559200000000,  0.0000000000000000,  0.0191411100000000 ]  - [   0.0025821600000000,  0.0000000000000000, -0.0017849800000000 ]  - [   0.0090742000000000,  0.0000000000000000,  0.0054769400000000 ]  - [   0.0014438600000000, -0.0038103800000000,  0.0100580000000000 ]  - [  -0.0004826300000000, -0.0011407500000000, -0.0022088100000000 ]  - [   0.0022879600000000,  0.0000000000000000, -0.0012383500000000 ]  - [   0.0022893700000000,  0.0000000000000000,  0.0018616400000000 ]  - [  -0.0000376700000000,  0.0008069200000000,  0.0012874100000000 ]  - [   0.0008068900000000,  0.0058014100000000, -0.0040174000000000 ]  - [  -0.0000376700000000, -0.0008069200000000,  0.0012874100000000 ]  - [   0.0008068900000000, -0.0058014100000000, -0.0040174000000000 ]  - [  -0.0020011400000000,  0.0000000000000000, -0.0009574500000000 ]  - [  -0.0020049500000000,  0.0000000000000000,  0.0017115900000000 ]  - [  -0.0000281200000000,  0.0001135000000000,  0.0000930900000000 ]  - [   0.0039045000000000,  0.0075255300000000,  0.0032119400000000 ]  - [   0.0035966800000000,  0.0000000000000000,  0.0002595000000000 ]  - [   0.0011885800000000,  0.0000000000000000,  0.0004237600000000 ]  - [  -0.0036126300000000,  0.0000000000000000,  0.0001794000000000 ]  - [  -0.0011946600000000,  0.0000000000000000,  0.0003535600000000 ]  - [  -0.0000281200000000, -0.0001135000000000,  0.0000930900000000 ]  - [   0.0039045000000000, -0.0075255300000000,  0.0032119400000000 ]  - [  -0.0013878900000000,  0.0000000000000000,  0.0089388800000000 ]  - [  -0.0034150600000000,  0.0000000000000000, -0.0034729300000000 ]  - [   0.1490385700000000,  0.0000000000000000,  0.1050423100000000 ]  - [   0.0001848900000000,  0.0000000000000000,  0.0009723000000000 ]  - [   0.0007597200000000,  0.0000000000000000, -0.0036768900000000 ]  - [  -0.0000974600000000,  0.0000000000000000, -0.0008241400000000 ]  - [   0.0001314900000000,  0.0000000000000000,  0.0009529400000000 ]  - [   0.0000864200000000,  0.0000000000000000, -0.0079736400000000 ]  - [  -0.0009579300000000,  0.0000000000000000,  0.0041450700000000 ]  - [   0.0000241400000000,  0.0000000000000000, -0.0012159600000000 ]  - [   0.0001635000000000,  0.0000000000000000, -0.0001376200000000 ]  - [   0.0003969900000000,  0.0000000000000000,  0.0028048800000000 ]  - [   0.0004135700000000,  0.0000000000000000, -0.0051288200000000 ]  - [   0.0188667500000000,  0.0000000000000000,  0.0104591400000000 ]  - [   0.0248225800000000,  0.0000000000000000,  0.0150318200000000 ]  - [  -0.0000216600000000,  0.0000000000000000, -0.0004649000000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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