# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/18a04965-6454-4a45-ae5e-e27625216294/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 SrHfO3 / Cmcm (63) / materials id 4673](https://mdr.nims.go.jp/datasets/de30f24d-3441-4beb-b7e9-64e76f27d113)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.040672000000000,    -4.093696500000000,     0.000000000000000 ] # a  - [     4.040672000000000,     4.093696500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.128739619999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.949798140000000,  0.457294760000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.050201860000000,  0.542705240000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.457294760000000,  0.949798140000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.542705240000000,  0.050201860000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.281409020000000,  0.718590980000000,  0.454792790000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.718590980000000,  0.281409020000000,  0.954792790000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.718590980000000,  0.281409020000000,  0.545207210000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.281409020000000,  0.718590980000000,  0.045207210000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.784042230000000,  0.784042230000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.215957770000000,  0.215957770000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.215957770000000,  0.215957770000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.784042230000000,  0.784042230000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Sr # 13    coordinates: [  0.509731600000000,  0.490268400000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.490268400000000,  0.509731600000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 15    coordinates: [  0.006307940000000,  0.993692060000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.993692060000000,  0.006307940000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Hf # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000  - symbol: Hf # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 178.490000  - symbol: Hf # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 178.490000  - symbol: Hf # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000  reciprocal_lattice: # without 2pi  - [     0.123741793444259,    -0.122139000778392,     0.000000000000000 ] # a*  - [     0.123741793444259,     0.122139000778392,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.123020301639333 ] # c*unit_cell:  lattice:  - [     8.081344000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.187393000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.128739619999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.203546450000000,  0.253748310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.796453550000000,  0.746251690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.203546450000000,  0.746251690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.796453550000000,  0.253748310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.718590980000000,  0.454792790000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.281409020000000,  0.954792790000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.281409020000000,  0.545207210000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.718590980000000,  0.045207210000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.784042230000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.215957770000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.215957770000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.784042230000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.703546450000000,  0.753748310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.296453550000000,  0.246251690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.703546450000000,  0.246251690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.296453550000000,  0.753748310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.218590980000000,  0.454792790000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.781409020000000,  0.954792790000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.781409020000000,  0.545207210000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.218590980000000,  0.045207210000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.284042230000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.715957770000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.715957770000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.284042230000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 25    coordinates: [  0.000000000000000,  0.490268400000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 26    coordinates: [  0.000000000000000,  0.509731600000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 27    coordinates: [  0.000000000000000,  0.993692060000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 27  - symbol: Sr # 28    coordinates: [  0.000000000000000,  0.006307940000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 28  - symbol: Sr # 29    coordinates: [  0.500000000000000,  0.990268400000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 30    coordinates: [  0.500000000000000,  0.009731600000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 31    coordinates: [  0.500000000000000,  0.493692060000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 27  - symbol: Sr # 32    coordinates: [  0.500000000000000,  0.506307940000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 28  - symbol: Hf # 33    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 33  - symbol: Hf # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 34  - symbol: Hf # 35    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 35  - symbol: Hf # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 36  - symbol: Hf # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 33  - symbol: Hf # 38    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 34  - symbol: Hf # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 35  - symbol: Hf # 40    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 36supercell:  lattice:  - [    16.162687999999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.187393000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.128739619999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.101773225000000,  0.253748310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.601773225000000,  0.253748310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.398226775000000,  0.746251690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.898226775000000,  0.746251690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.101773225000000,  0.746251690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.601773225000000,  0.746251690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.398226775000000,  0.253748310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.898226775000000,  0.253748310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.718590980000000,  0.454792790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.718590980000000,  0.454792790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.281409020000000,  0.954792790000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.281409020000000,  0.954792790000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.281409020000000,  0.545207210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.281409020000000,  0.545207210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.718590980000000,  0.045207210000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.718590980000000,  0.045207210000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.392021115000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.892021115000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.107978885000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.607978885000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.107978885000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.607978885000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.392021115000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.892021115000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.351773225000000,  0.753748310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.851773225000000,  0.753748310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.148226775000000,  0.246251690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.648226775000000,  0.246251690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.351773225000000,  0.246251690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.851773225000000,  0.246251690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.148226775000000,  0.753748310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.648226775000000,  0.753748310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.218590980000000,  0.454792790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.218590980000000,  0.454792790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.781409020000000,  0.954792790000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.781409020000000,  0.954792790000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.781409020000000,  0.545207210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.750000000000000,  0.781409020000000,  0.545207210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.250000000000000,  0.218590980000000,  0.045207210000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.218590980000000,  0.045207210000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.142021115000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.642021115000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.357978885000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.857978885000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.357978885000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.857978885000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.142021115000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.642021115000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Sr # 49    coordinates: [  0.000000000000000,  0.490268400000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 50    coordinates: [  0.500000000000000,  0.490268400000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 51    coordinates: [  0.000000000000000,  0.509731600000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 52    coordinates: [  0.500000000000000,  0.509731600000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 53    coordinates: [  0.000000000000000,  0.993692060000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 54    coordinates: [  0.500000000000000,  0.993692060000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 55    coordinates: [  0.000000000000000,  0.006307940000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 56    coordinates: [  0.500000000000000,  0.006307940000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 57    coordinates: [  0.250000000000000,  0.990268400000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 58    coordinates: [  0.750000000000000,  0.990268400000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 59    coordinates: [  0.250000000000000,  0.009731600000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 60    coordinates: [  0.750000000000000,  0.009731600000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 61    coordinates: [  0.250000000000000,  0.493692060000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 62    coordinates: [  0.750000000000000,  0.493692060000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 63    coordinates: [  0.250000000000000,  0.506307940000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 64    coordinates: [  0.750000000000000,  0.506307940000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Hf # 65    coordinates: [  0.375000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 65  - symbol: Hf # 66    coordinates: [  0.875000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 65  - symbol: Hf # 67    coordinates: [  0.375000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 67  - symbol: Hf # 68    coordinates: [  0.875000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 67  - symbol: Hf # 69    coordinates: [  0.375000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 69  - symbol: Hf # 70    coordinates: [  0.875000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 69  - symbol: Hf # 71    coordinates: [  0.375000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 71  - symbol: Hf # 72    coordinates: [  0.875000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 71  - symbol: Hf # 73    coordinates: [  0.125000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 65  - symbol: Hf # 74    coordinates: [  0.625000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 65  - 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