# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40747fc1-0406-446f-9fe5-e44499913f86/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 Na5Zr2F13 / C2/m (12) / materials id 555272](https://mdr.nims.go.jp/datasets/3569315e-0566-4a3a-8281-45da36362a3d)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.803948245000000,    -2.753181380000000,    -0.000457875000000 ] # a  - [     5.803948245000000,     2.753181380000000,    -0.000457875000000 ] # b  - [    -1.070668330000000,     0.000000000000000,     8.362344640000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.336269430000000,  0.336269430000000,  0.572050050000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.777818500000000,  0.777818500000000,  0.845597930000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.222181500000000,  0.222181500000000,  0.154402070000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.663730570000000,  0.663730570000000,  0.427949950000000 ]    mass: 22.989769  - symbol: Zr # 6    coordinates: [  0.926762290000000,  0.926762290000000,  0.255902030000000 ]    mass: 91.224000  - symbol: Zr # 7    coordinates: [  0.073237710000000,  0.073237710000000,  0.744097970000000 ]    mass: 91.224000  - symbol: F  # 8    coordinates: [  0.418587320000000,  0.944183420000000,  0.642997280000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.700500740000000,  0.176296600000000,  0.750171240000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.944183420000000,  0.418587320000000,  0.642997280000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.091980130000000,  0.640422810000000,  0.070246670000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.299499260000000,  0.823703400000000,  0.249828760000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.581412680000000,  0.055816580000000,  0.357002720000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.055816580000000,  0.581412680000000,  0.357002720000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.640422810000000,  0.091980130000000,  0.070246670000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.359577190000000,  0.908019870000000,  0.929753330000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.908019870000000,  0.359577190000000,  0.929753330000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.176296600000000,  0.700500740000000,  0.750171240000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.823703400000000,  0.299499260000000,  0.249828760000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.086149122852373,    -0.181608085697572,     0.011030056935720 ] # a*  - [     0.086149122852373,     0.181608085697572,     0.011030056935720 ] # b*  - [     0.000009434083699,     0.000000000000000,     0.119584894407633 ] # c*unit_cell:  lattice:  - [    11.607896490000000,     0.000000000000000,    -0.000915750000000 ] # a  - [     0.000000000000000,     5.506362760000000,     0.000000000000000 ] # b  - [    -1.070668330000000,     0.000000000000000,     8.362344640000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.336269430000000,  0.000000000000000,  0.572050050000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.277818500000000,  0.500000000000000,  0.845597930000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.222181500000000,  0.000000000000000,  0.154402070000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.163730570000000,  0.500000000000000,  0.427949950000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.836269430000000,  0.500000000000000,  0.572050050000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.777818500000000,  0.000000000000000,  0.845597930000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 9    coordinates: [  0.722181500000000,  0.500000000000000,  0.154402070000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 10    coordinates: [  0.663730570000000,  0.000000000000000,  0.427949950000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Zr # 11    coordinates: [  0.426762290000000,  0.500000000000000,  0.255902030000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 12    coordinates: [  0.073237710000000,  0.000000000000000,  0.744097970000000 ]    mass: 91.224000    reduced_to: 12  - symbol: Zr # 13    coordinates: [  0.926762290000000,  0.000000000000000,  0.255902030000000 ]    mass: 91.224000    reduced_to: 11  - symbol: Zr # 14    coordinates: [  0.573237710000000,  0.500000000000000,  0.744097970000000 ]    mass: 91.224000    reduced_to: 12  - symbol: F  # 15    coordinates: [  0.181385370000000,  0.762798050000000,  0.642997280000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.438398670000000,  0.737897930000000,  0.750171240000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.181385370000000,  0.237201950000000,  0.642997280000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.366201470000000,  0.274221340000000,  0.070246670000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.061601330000000,  0.762102070000000,  0.249828760000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.318614630000000,  0.737201950000000,  0.357002720000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.318614630000000,  0.262798050000000,  0.357002720000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.366201470000000,  0.725778660000000,  0.070246670000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.133798530000000,  0.774221340000000,  0.929753330000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.133798530000000,  0.225778660000000,  0.929753330000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.438398670000000,  0.262102070000000,  0.750171240000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.061601330000000,  0.237897930000000,  0.249828760000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.681385370000000,  0.262798050000000,  0.642997280000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 29    coordinates: [  0.938398670000000,  0.237897930000000,  0.750171240000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 30    coordinates: [  0.681385370000000,  0.737201950000000,  0.642997280000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 31    coordinates: [  0.866201470000000,  0.774221340000000,  0.070246670000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 32    coordinates: [  0.561601330000000,  0.262102070000000,  0.249828760000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 33    coordinates: [  0.818614630000000,  0.237201950000000,  0.357002720000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 34    coordinates: [  0.818614630000000,  0.762798050000000,  0.357002720000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 35    coordinates: [  0.866201470000000,  0.225778660000000,  0.070246670000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 36    coordinates: [  0.633798530000000,  0.274221340000000,  0.929753330000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 37    coordinates: [  0.633798530000000,  0.725778660000000,  0.929753330000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 38    coordinates: [  0.938398670000000,  0.762102070000000,  0.750171240000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 39    coordinates: [  0.561601330000000,  0.737897930000000,  0.249828760000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 27supercell:  lattice:  - [    11.607896490000000,     0.000000000000000,    -0.000915750000000 ] # a  - [     0.000000000000000,    11.012725520000000,     0.000000000000000 ] # b  - [    -1.070668330000000,     0.000000000000000,     8.362344640000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.336269430000000,  0.000000000000000,  0.572050050000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.336269430000000,  0.500000000000000,  0.572050050000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.277818500000000,  0.250000000000000,  0.845597930000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.277818500000000,  0.750000000000000,  0.845597930000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.222181500000000,  0.000000000000000,  0.154402070000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.222181500000000,  0.500000000000000,  0.154402070000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.163730570000000,  0.250000000000000,  0.427949950000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.163730570000000,  0.750000000000000,  0.427949950000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.836269430000000,  0.250000000000000,  0.572050050000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 12    coordinates: [  0.836269430000000,  0.750000000000000,  0.572050050000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 13    coordinates: [  0.777818500000000,  0.000000000000000,  0.845597930000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 14    coordinates: [  0.777818500000000,  0.500000000000000,  0.845597930000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 17    coordinates: [  0.722181500000000,  0.250000000000000,  0.154402070000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 18    coordinates: [  0.722181500000000,  0.750000000000000,  0.154402070000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 19    coordinates: [  0.663730570000000,  0.000000000000000,  0.427949950000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 20    coordinates: [  0.663730570000000,  0.500000000000000,  0.427949950000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Zr # 21    coordinates: [  0.426762290000000,  0.250000000000000,  0.255902030000000 ]    mass: 91.224000    reduced_to: 21  - symbol: Zr # 22    coordinates: [  0.426762290000000,  0.750000000000000,  0.255902030000000 ]    mass: 91.224000    reduced_to: 21  - symbol: Zr # 23    coordinates: [  0.073237710000000,  0.000000000000000,  0.744097970000000 ]    mass: 91.224000    reduced_to: 23  - symbol: Zr # 24    coordinates: [  0.073237710000000,  0.500000000000000,  0.744097970000000 ]    mass: 91.224000    reduced_to: 23  - symbol: Zr # 25    coordinates: [  0.926762290000000,  0.000000000000000,  0.255902030000000 ]    mass: 91.224000    reduced_to: 21  - symbol: Zr # 26    coordinates: [  0.926762290000000,  0.500000000000000,  0.255902030000000 ]    mass: 91.224000    reduced_to: 21  - symbol: Zr # 27    coordinates: [  0.573237710000000,  0.250000000000000,  0.744097970000000 ]    mass: 91.224000    reduced_to: 23  - symbol: Zr # 28    coordinates: [  0.573237710000000,  0.750000000000000,  0.744097970000000 ]    mass: 91.224000    reduced_to: 23  - symbol: F  # 29    coordinates: [  0.181385370000000,  0.381399025000000,  0.642997280000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.181385370000000,  0.881399025000000,  0.642997280000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.438398670000000,  0.368948965000000,  0.750171240000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.438398670000000,  0.868948965000000,  0.750171240000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.181385370000000,  0.118600975000000,  0.642997280000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.181385370000000,  0.618600975000000,  0.642997280000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.366201470000000,  0.137110670000000,  0.070246670000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.366201470000000,  0.637110670000000,  0.070246670000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.061601330000000,  0.381051035000000,  0.249828760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.061601330000000,  0.881051035000000,  0.249828760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.318614630000000,  0.368600975000000,  0.357002720000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.318614630000000,  0.868600975000000,  0.357002720000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.318614630000000,  0.131399025000000,  0.357002720000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.318614630000000,  0.631399025000000,  0.357002720000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.366201470000000,  0.362889330000000,  0.070246670000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.366201470000000,  0.862889330000000,  0.070246670000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.133798530000000,  0.387110670000000,  0.929753330000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.133798530000000,  0.887110670000000,  0.929753330000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.133798530000000,  0.112889330000000,  0.929753330000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.133798530000000,  0.612889330000000,  0.929753330000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.438398670000000,  0.131051035000000,  0.750171240000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.438398670000000,  0.631051035000000,  0.750171240000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.061601330000000,  0.118948965000000,  0.249828760000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.061601330000000,  0.618948965000000,  0.249828760000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 55    coordinates: [  0.681385370000000,  0.131399025000000,  0.642997280000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 56    coordinates: [  0.681385370000000,  0.631399025000000,  0.642997280000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 57    coordinates: [  0.938398670000000,  0.118948965000000,  0.750171240000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 58    coordinates: [  0.938398670000000,  0.618948965000000,  0.750171240000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 59    coordinates: [  0.681385370000000,  0.368600975000000,  0.642997280000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 60    coordinates: [  0.681385370000000,  0.868600975000000,  0.642997280000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 61    coordinates: [  0.866201470000000,  0.387110670000000,  0.070246670000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 62    coordinates: [  0.866201470000000,  0.887110670000000,  0.070246670000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 63    coordinates: [  0.561601330000000,  0.131051035000000,  0.249828760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 64    coordinates: [  0.561601330000000,  0.631051035000000,  0.249828760000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 65    coordinates: [  0.818614630000000,  0.118600975000000,  0.357002720000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 66    coordinates: [  0.818614630000000,  0.618600975000000,  0.357002720000000 ]    mass: 18.998403    reduced_to: 39  - 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