# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8829f75f-758f-45f1-833d-11a186348c97/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 AlZnH4O2F5 / Imma (74) / materials id 23768](https://mdr.nims.go.jp/datasets/94db2898-a705-4e1b-b6b7-d880fe361e1b)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 2"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:  - [    -3.616876820000000,     5.253705085000000,     3.138747455000000 ] # a  - [     3.616876820000000,    -5.253705085000000,     3.138747455000000 ] # b  - [     3.616876820000000,     5.253705085000000,    -3.138747455000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.790588220000000,  0.990458000000000,  0.020832860000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.469625140000000,  0.769755360000000,  0.479167140000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.209411780000000,  0.230244640000000,  0.199869780000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.530374860000000,  0.009542000000000,  0.300130220000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.790588220000000,  0.769755360000000,  0.800130220000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.530374860000000,  0.230244640000000,  0.520832860000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.209411780000000,  0.009542000000000,  0.979167140000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.469625140000000,  0.990458000000000,  0.699869780000000 ]    mass: 1.007940  - symbol: O  # 9    coordinates: [  0.729416050000000,  0.794988060000000,  0.934427990000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.639439930000000,  0.205011940000000,  0.434427990000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.360560070000000,  0.794988060000000,  0.565572010000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.270583950000000,  0.205011940000000,  0.065572010000000 ]    mass: 15.999400  - symbol: F  # 13    coordinates: [  0.078351970000000,  0.669468270000000,  0.847404600000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.945050820000000,  0.195050820000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.054949180000000,  0.804949180000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.677936330000000,  0.330531730000000,  0.908883700000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.322063670000000,  0.669468270000000,  0.091116300000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.322063670000000,  0.230947370000000,  0.652595400000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.677936330000000,  0.769052630000000,  0.347404600000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.921648030000000,  0.330531730000000,  0.152595400000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.921648030000000,  0.769052630000000,  0.591116300000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.078351970000000,  0.230947370000000,  0.408883700000000 ]    mass: 18.998403  - symbol: Al # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Zn # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Zn # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.095170930212197,     0.159299213195220 ] # a*  - [     0.138240815179324,     0.000000000000000,     0.159299213195220 ] # b*  - [     0.138240815179324,     0.095170930212197,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.233753640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.507410170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.277494910000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.110351320000000,  0.910481540000000,  0.880106680000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.389648680000000,  0.089518460000000,  0.380106680000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.110351320000000,  0.089518460000000,  0.119893320000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.389648680000000,  0.910481540000000,  0.619893320000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.889648680000000,  0.910481540000000,  0.880106680000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.610351320000000,  0.910481540000000,  0.619893320000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.889648680000000,  0.089518460000000,  0.119893320000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.610351320000000,  0.089518460000000,  0.380106680000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.610351320000000,  0.410481540000000,  0.380106680000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.889648680000000,  0.589518460000000,  0.880106680000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 11    coordinates: [  0.610351320000000,  0.589518460000000,  0.619893320000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 12    coordinates: [  0.889648680000000,  0.410481540000000,  0.119893320000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.389648680000000,  0.410481540000000,  0.380106680000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.110351320000000,  0.410481540000000,  0.119893320000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 15    coordinates: [  0.389648680000000,  0.589518460000000,  0.619893320000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.110351320000000,  0.589518460000000,  0.880106680000000 ]    mass: 1.007940    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.434427990000000,  0.294988060000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.934427990000000,  0.705011940000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.065572010000000,  0.294988060000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.565572010000000,  0.705011940000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.934427990000000,  0.794988060000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.434427990000000,  0.205011940000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.565572010000000,  0.794988060000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.065572010000000,  0.205011940000000 ]    mass: 15.999400    reduced_to: 20  - symbol: F  # 25    coordinates: [  0.719260450000000,  0.128144150000000,  0.950207820000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.695050820000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.750000000000000,  0.304949180000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.780739550000000,  0.128144150000000,  0.549792180000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.219260450000000,  0.871855850000000,  0.450207820000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.780739550000000,  0.871855850000000,  0.450207820000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.219260450000000,  0.128144150000000,  0.549792180000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.280739550000000,  0.871855850000000,  0.049792180000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.719260450000000,  0.871855850000000,  0.049792180000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.280739550000000,  0.128144150000000,  0.950207820000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.219260450000000,  0.628144150000000,  0.450207820000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.750000000000000,  0.195050820000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.804949180000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 38    coordinates: [  0.280739550000000,  0.628144150000000,  0.049792180000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 39    coordinates: [  0.719260450000000,  0.371855850000000,  0.950207820000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 40    coordinates: [  0.280739550000000,  0.371855850000000,  0.950207820000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 41    coordinates: [  0.719260450000000,  0.628144150000000,  0.049792180000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 42    coordinates: [  0.780739550000000,  0.371855850000000,  0.549792180000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 43    coordinates: [  0.219260450000000,  0.371855850000000,  0.549792180000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 44    coordinates: [  0.780739550000000,  0.628144150000000,  0.450207820000000 ]    mass: 18.998403    reduced_to: 34  - symbol: Al # 45    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 45  - symbol: Al # 46    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 46  - symbol: Al # 47    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 45  - symbol: Al # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 46  - symbol: Zn # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 50  - symbol: Zn # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 49  - symbol: Zn # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 50supercell:  lattice:  - [     7.233753640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.507410170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.554989819999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.110351320000000,  0.910481540000000,  0.440053340000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.110351320000000,  0.910481540000000,  0.940053340000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.389648680000000,  0.089518460000000,  0.190053340000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.389648680000000,  0.089518460000000,  0.690053340000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 5    coordinates: [  0.110351320000000,  0.089518460000000,  0.059946660000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.110351320000000,  0.089518460000000,  0.559946660000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 7    coordinates: [  0.389648680000000,  0.910481540000000,  0.309946660000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.389648680000000,  0.910481540000000,  0.809946660000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 9    coordinates: [  0.889648680000000,  0.910481540000000,  0.440053340000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.889648680000000,  0.910481540000000,  0.940053340000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.610351320000000,  0.910481540000000,  0.309946660000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.610351320000000,  0.910481540000000,  0.809946660000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.889648680000000,  0.089518460000000,  0.059946660000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.889648680000000,  0.089518460000000,  0.559946660000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.610351320000000,  0.089518460000000,  0.190053340000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.610351320000000,  0.089518460000000,  0.690053340000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.610351320000000,  0.410481540000000,  0.190053340000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 18    coordinates: [  0.610351320000000,  0.410481540000000,  0.690053340000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 19    coordinates: [  0.889648680000000,  0.589518460000000,  0.440053340000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 20    coordinates: [  0.889648680000000,  0.589518460000000,  0.940053340000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 21    coordinates: [  0.610351320000000,  0.589518460000000,  0.309946660000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 22    coordinates: [  0.610351320000000,  0.589518460000000,  0.809946660000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 23    coordinates: [  0.889648680000000,  0.410481540000000,  0.059946660000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 24    coordinates: [  0.889648680000000,  0.410481540000000,  0.559946660000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 25    coordinates: [  0.389648680000000,  0.410481540000000,  0.190053340000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 26    coordinates: [  0.389648680000000,  0.410481540000000,  0.690053340000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 27    coordinates: [  0.110351320000000,  0.410481540000000,  0.059946660000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 28    coordinates: [  0.110351320000000,  0.410481540000000,  0.559946660000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 29    coordinates: [  0.389648680000000,  0.589518460000000,  0.309946660000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 30    coordinates: [  0.389648680000000,  0.589518460000000,  0.809946660000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 31    coordinates: [  0.110351320000000,  0.589518460000000,  0.440053340000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 32    coordinates: [  0.110351320000000,  0.589518460000000,  0.940053340000000 ]    mass: 1.007940    reduced_to: 15  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.434427990000000,  0.147494030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.434427990000000,  0.647494030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.934427990000000,  0.352505970000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.934427990000000,  0.852505970000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.065572010000000,  0.147494030000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.065572010000000,  0.647494030000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.565572010000000,  0.352505970000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.565572010000000,  0.852505970000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.934427990000000,  0.397494030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.934427990000000,  0.897494030000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.434427990000000,  0.102505970000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.434427990000000,  0.602505970000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.565572010000000,  0.397494030000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.565572010000000,  0.897494030000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.065572010000000,  0.102505970000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.065572010000000,  0.602505970000000 ]    mass: 15.999400    reduced_to: 39  - symbol: F  # 49    coordinates: [  0.719260450000000,  0.128144150000000,  0.475103910000000 ]    mass: 18.998403    reduced_to: 49  - 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