# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6b7f9965-71c7-48d9-9861-c4a4d83d6533/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 SrZrO3 / Cmcm (63) / materials id 3626](https://mdr.nims.go.jp/datasets/74c17407-cf1d-40b2-b463-8f34713b48fa)

## 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:  - [     4.069803930000000,    -4.119371790000000,     0.000000000000000 ] # a  - [     4.069803930000000,     4.119371790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.204315729999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.446921730000000,  0.956111810000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.553078270000000,  0.043888190000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.956111810000000,  0.446921730000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.043888190000000,  0.553078270000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.788335790000000,  0.211664210000000,  0.453770380000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.211664210000000,  0.788335790000000,  0.953770380000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.211664210000000,  0.788335790000000,  0.546229620000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.788335790000000,  0.211664210000000,  0.046229620000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.291790680000000,  0.291790680000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.708209320000000,  0.708209320000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.708209320000000,  0.708209320000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.291790680000000,  0.291790680000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Sr # 13    coordinates: [  0.011970150000000,  0.988029850000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 14    coordinates: [  0.988029850000000,  0.011970150000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 15    coordinates: [  0.505936220000000,  0.494063780000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 16    coordinates: [  0.494063780000000,  0.505936220000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Zr # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Zr # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000  - symbol: Zr # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Zr # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000  reciprocal_lattice: # without 2pi  - [     0.122856041371998,    -0.121377730753455,     0.000000000000000 ] # a*  - [     0.122856041371998,     0.121377730753455,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.121887069307119 ] # c*unit_cell:  lattice:  - [     8.139607860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.238743580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.204315729999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.701516770000000,  0.254595040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.298483230000000,  0.745404960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.701516770000000,  0.745404960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.298483230000000,  0.254595040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.711664210000000,  0.453770380000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.288335790000000,  0.953770380000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.288335790000000,  0.546229620000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.711664210000000,  0.046229620000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.291790680000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.708209320000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.708209320000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.291790680000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.201516770000000,  0.754595040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.798483230000000,  0.245404960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.201516770000000,  0.245404960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.798483230000000,  0.754595040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.211664210000000,  0.453770380000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.788335790000000,  0.953770380000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.788335790000000,  0.546229620000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.211664210000000,  0.046229620000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.791790680000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.208209320000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.208209320000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.791790680000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sr # 25    coordinates: [  0.500000000000000,  0.488029850000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 26    coordinates: [  0.500000000000000,  0.511970150000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 27    coordinates: [  0.500000000000000,  0.994063780000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 27  - symbol: Sr # 28    coordinates: [  0.500000000000000,  0.005936220000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 28  - symbol: Sr # 29    coordinates: [  0.000000000000000,  0.988029850000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 30    coordinates: [  0.000000000000000,  0.011970150000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 31    coordinates: [  0.000000000000000,  0.494063780000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 27  - symbol: Sr # 32    coordinates: [  0.000000000000000,  0.505936220000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 28  - symbol: Zr # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 34    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 34  - symbol: Zr # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 35  - symbol: Zr # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 36  - symbol: Zr # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 38    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 34  - symbol: Zr # 39    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 35  - symbol: Zr # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 36supercell:  lattice:  - [    16.279215720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.238743580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.204315729999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.350758385000000,  0.254595040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.850758385000000,  0.254595040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.149241615000000,  0.745404960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.649241615000000,  0.745404960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.350758385000000,  0.745404960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.850758385000000,  0.745404960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.149241615000000,  0.254595040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.649241615000000,  0.254595040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.250000000000000,  0.711664210000000,  0.453770380000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.711664210000000,  0.453770380000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.288335790000000,  0.953770380000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.750000000000000,  0.288335790000000,  0.953770380000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.250000000000000,  0.288335790000000,  0.546229620000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.750000000000000,  0.288335790000000,  0.546229620000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.711664210000000,  0.046229620000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.711664210000000,  0.046229620000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.145895340000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.645895340000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.354104660000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.854104660000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.354104660000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.854104660000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.145895340000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.645895340000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.100758385000000,  0.754595040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.600758385000000,  0.754595040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.399241615000000,  0.245404960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.899241615000000,  0.245404960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.100758385000000,  0.245404960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.600758385000000,  0.245404960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.399241615000000,  0.754595040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.899241615000000,  0.754595040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.211664210000000,  0.453770380000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.211664210000000,  0.453770380000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.788335790000000,  0.953770380000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.788335790000000,  0.953770380000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.788335790000000,  0.546229620000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.788335790000000,  0.546229620000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.211664210000000,  0.046229620000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.211664210000000,  0.046229620000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.395895340000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.895895340000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.104104660000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.604104660000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.104104660000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.604104660000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.395895340000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.895895340000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Sr # 49    coordinates: [  0.250000000000000,  0.488029850000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 50    coordinates: [  0.750000000000000,  0.488029850000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 51    coordinates: [  0.250000000000000,  0.511970150000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 52    coordinates: [  0.750000000000000,  0.511970150000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 53    coordinates: [  0.250000000000000,  0.994063780000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 54    coordinates: [  0.750000000000000,  0.994063780000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 55    coordinates: [  0.250000000000000,  0.005936220000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 56    coordinates: [  0.750000000000000,  0.005936220000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 57    coordinates: [  0.000000000000000,  0.988029850000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 58    coordinates: [  0.500000000000000,  0.988029850000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 59    coordinates: [  0.000000000000000,  0.011970150000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 60    coordinates: [  0.500000000000000,  0.011970150000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 51  - symbol: Sr # 61    coordinates: [  0.000000000000000,  0.494063780000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 62    coordinates: [  0.500000000000000,  0.494063780000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 53  - symbol: Sr # 63    coordinates: [  0.000000000000000,  0.505936220000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Sr # 64    coordinates: [  0.500000000000000,  0.505936220000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 55  - symbol: Zr # 65    coordinates: [  0.125000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 66    coordinates: [  0.625000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 67    coordinates: [  0.125000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 67  - symbol: Zr # 68    coordinates: [  0.625000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 67  - symbol: Zr # 69    coordinates: [  0.125000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 69  - symbol: Zr # 70    coordinates: [  0.625000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 69  - symbol: Zr # 71    coordinates: [  0.125000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 71  - symbol: Zr # 72    coordinates: [  0.625000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 71  - symbol: Zr # 73    coordinates: [  0.375000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 65  - symbol: Zr # 74    coordinates: [  0.875000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 65  - 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