# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/504a8b49-81c8-4d9c-b199-8a6fe2d8c489/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 ZrTlCdF7 / Cmcm (63) / materials id 561423](https://mdr.nims.go.jp/datasets/6cbdf296-193b-4f49-a497-549b9b6cdc6c)

## 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:  - [     3.422106070000000,    -5.517315520000000,     0.000000000000000 ] # a  - [     3.422106070000000,     5.517315520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.503126360000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.806478900000000,  0.193521100000000,  0.250000000000000 ]    mass: 91.224000  - symbol: Zr # 2    coordinates: [  0.193521100000000,  0.806478900000000,  0.750000000000000 ]    mass: 91.224000  - symbol: Tl # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300  - symbol: Cd # 5    coordinates: [  0.192440180000000,  0.807559820000000,  0.250000000000000 ]    mass: 112.411000  - symbol: Cd # 6    coordinates: [  0.807559820000000,  0.192440180000000,  0.750000000000000 ]    mass: 112.411000  - symbol: F  # 7    coordinates: [  0.204421810000000,  0.795578190000000,  0.986448810000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.153956450000000,  0.436115650000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.563884350000000,  0.846043550000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.846043550000000,  0.563884350000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.204421810000000,  0.795578190000000,  0.513551190000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.795578190000000,  0.204421810000000,  0.013551190000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.173472730000000,  0.473051910000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.526948090000000,  0.826527270000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.436115650000000,  0.153956450000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.473051910000000,  0.173472730000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.795578190000000,  0.204421810000000,  0.486448810000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.826527270000000,  0.526948090000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.990216520000000,  0.009783480000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.009783480000000,  0.990216520000000,  0.750000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.146108855123827,    -0.090623782197615,     0.000000000000000 ] # a*  - [     0.146108855123827,     0.090623782197615,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.117603803314526 ] # c*unit_cell:  lattice:  - [     6.844212140000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.034631040000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.503126360000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.500000000000000,  0.693521100000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.500000000000000,  0.306478900000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 2  - symbol: Zr # 3    coordinates: [  0.000000000000000,  0.193521100000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 4    coordinates: [  0.000000000000000,  0.806478900000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 2  - symbol: Tl # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Cd # 9    coordinates: [  0.500000000000000,  0.307559820000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.500000000000000,  0.692440180000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 10  - symbol: Cd # 11    coordinates: [  0.000000000000000,  0.807559820000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 12    coordinates: [  0.000000000000000,  0.192440180000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 10  - symbol: F  # 13    coordinates: [  0.500000000000000,  0.295578190000000,  0.986448810000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.295036050000000,  0.141079600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.704963950000000,  0.141079600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.704963950000000,  0.858920400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.500000000000000,  0.295578190000000,  0.513551190000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.704421810000000,  0.013551190000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.323262320000000,  0.149789590000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.676737680000000,  0.149789590000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.295036050000000,  0.858920400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.323262320000000,  0.850210410000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.500000000000000,  0.704421810000000,  0.486448810000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.676737680000000,  0.850210410000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.500000000000000,  0.509783480000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.490216520000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.000000000000000,  0.795578190000000,  0.986448810000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 28    coordinates: [  0.795036050000000,  0.641079600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 29    coordinates: [  0.204963950000000,  0.641079600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 30    coordinates: [  0.204963950000000,  0.358920400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 31    coordinates: [  0.000000000000000,  0.795578190000000,  0.513551190000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 32    coordinates: [  0.000000000000000,  0.204421810000000,  0.013551190000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 33    coordinates: [  0.823262320000000,  0.649789590000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 34    coordinates: [  0.176737680000000,  0.649789590000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 35    coordinates: [  0.795036050000000,  0.358920400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 36    coordinates: [  0.823262320000000,  0.350210410000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.204421810000000,  0.486448810000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 38    coordinates: [  0.176737680000000,  0.350210410000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 39    coordinates: [  0.000000000000000,  0.009783480000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 40    coordinates: [  0.000000000000000,  0.990216520000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 26supercell:  lattice:  - [    13.688424280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.034631040000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.503126360000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.250000000000000,  0.693521100000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.750000000000000,  0.693521100000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 3    coordinates: [  0.250000000000000,  0.306478900000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 4    coordinates: [  0.750000000000000,  0.306478900000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 5    coordinates: [  0.000000000000000,  0.193521100000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 6    coordinates: [  0.500000000000000,  0.193521100000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 7    coordinates: [  0.000000000000000,  0.806478900000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 8    coordinates: [  0.500000000000000,  0.806478900000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Tl # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 11    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Cd # 17    coordinates: [  0.250000000000000,  0.307559820000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 18    coordinates: [  0.750000000000000,  0.307559820000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 19    coordinates: [  0.250000000000000,  0.692440180000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 20    coordinates: [  0.750000000000000,  0.692440180000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 21    coordinates: [  0.000000000000000,  0.807559820000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 22    coordinates: [  0.500000000000000,  0.807559820000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 23    coordinates: [  0.000000000000000,  0.192440180000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 24    coordinates: [  0.500000000000000,  0.192440180000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 19  - symbol: F  # 25    coordinates: [  0.250000000000000,  0.295578190000000,  0.986448810000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.750000000000000,  0.295578190000000,  0.986448810000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.147518025000000,  0.141079600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.647518025000000,  0.141079600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 29    coordinates: [  0.352481975000000,  0.141079600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.852481975000000,  0.141079600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 31    coordinates: [  0.352481975000000,  0.858920400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.852481975000000,  0.858920400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 33    coordinates: [  0.250000000000000,  0.295578190000000,  0.513551190000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.750000000000000,  0.295578190000000,  0.513551190000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.250000000000000,  0.704421810000000,  0.013551190000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.750000000000000,  0.704421810000000,  0.013551190000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.161631160000000,  0.149789590000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.661631160000000,  0.149789590000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.338368840000000,  0.149789590000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.838368840000000,  0.149789590000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.147518025000000,  0.858920400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.647518025000000,  0.858920400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.161631160000000,  0.850210410000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.661631160000000,  0.850210410000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.250000000000000,  0.704421810000000,  0.486448810000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.750000000000000,  0.704421810000000,  0.486448810000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.338368840000000,  0.850210410000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.838368840000000,  0.850210410000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.250000000000000,  0.509783480000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.750000000000000,  0.509783480000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.250000000000000,  0.490216520000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.750000000000000,  0.490216520000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 53    coordinates: [  0.000000000000000,  0.795578190000000,  0.986448810000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 54    coordinates: [  0.500000000000000,  0.795578190000000,  0.986448810000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 55    coordinates: [  0.397518025000000,  0.641079600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 56    coordinates: [  0.897518025000000,  0.641079600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 57    coordinates: [  0.102481975000000,  0.641079600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 58    coordinates: [  0.602481975000000,  0.641079600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 59    coordinates: [  0.102481975000000,  0.358920400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 60    coordinates: [  0.602481975000000,  0.358920400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 61    coordinates: [  0.000000000000000,  0.795578190000000,  0.513551190000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 62    coordinates: [  0.500000000000000,  0.795578190000000,  0.513551190000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 63    coordinates: [  0.000000000000000,  0.204421810000000,  0.013551190000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 64    coordinates: [  0.500000000000000,  0.204421810000000,  0.013551190000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 65    coordinates: [  0.411631160000000,  0.649789590000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 66    coordinates: [  0.911631160000000,  0.649789590000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 67    coordinates: [  0.088368840000000,  0.649789590000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 68    coordinates: [  0.588368840000000,  0.649789590000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 69    coordinates: [  0.397518025000000,  0.358920400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 70    coordinates: [  0.897518025000000,  0.358920400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 71    coordinates: [  0.411631160000000,  0.350210410000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 72    coordinates: [  0.911631160000000,  0.350210410000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 73    coordinates: [  0.000000000000000,  0.204421810000000,  0.486448810000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 74    coordinates: [  0.500000000000000,  0.204421810000000,  0.486448810000000 ]    mass: 18.998403    reduced_to: 45  - 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