# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/85378e7a-b9b0-48ed-b819-00ac134813f0/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 K3UO2F5 / I4_1/a (88) / materials id 6785](https://mdr.nims.go.jp/datasets/3e0752dc-a630-4581-8933-8973d381780e)

## 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: "I4_1/a"  number: 88  Hall_symbol: "I 4bw -1bw"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,   1 ]primitive_cell:  lattice:  - [    -4.595262275000000,     4.595262294999999,     9.087152840000000 ] # a  - [     4.595262275000000,    -4.595262294999999,     9.087152840000000 ] # b  - [     4.595262294999999,     4.595262275000000,    -9.087152840000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.034492460000000,  0.276900520000000,  0.851375900000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.026900520000000,  0.675524620000000,  0.742408060000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.933116560000000,  0.284492460000000,  0.257591940000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.425524620000000,  0.183116560000000,  0.148624100000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.715507540000000,  0.973099480000000,  0.648624100000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.723099480000000,  0.574475380000000,  0.757591940000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.816883440000000,  0.965507540000000,  0.242408060000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.324475380000000,  0.066883440000000,  0.351375900000000 ]    mass: 15.999400  - symbol: F  # 9    coordinates: [  0.426199470000000,  0.752736100000000,  0.218307470000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.502736100000000,  0.784428630000000,  0.826536630000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.957892000000000,  0.676199470000000,  0.173463370000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.534428630000000,  0.207892000000000,  0.781692530000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.323800530000000,  0.497263900000000,  0.281692530000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.247263900000000,  0.465571370000000,  0.673463370000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.792108000000000,  0.573800530000000,  0.326536630000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.215571370000000,  0.042108000000000,  0.718307470000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.395076880000000,  0.895076880000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.645076880000000,  0.645076880000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.354923120000000,  0.354923120000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.104923120000000,  0.604923120000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.110969970000000,  0.989068540000000,  0.837510010000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.739068540000000,  0.401558530000000,  0.378098570000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.023459960000000,  0.360969970000000,  0.621901430000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.151558530000000,  0.273459960000000,  0.162489990000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.639030030000000,  0.260931460000000,  0.662489990000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.010931460000000,  0.848441470000000,  0.121901430000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.726540040000000,  0.889030030000000,  0.878098570000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.598441470000000,  0.976540040000000,  0.337510010000000 ]    mass: 18.998403  - symbol: K  # 29    coordinates: [  0.344845470000000,  0.829582030000000,  0.949807160000000 ]    mass: 39.098300  - symbol: K  # 30    coordinates: [  0.579582030000000,  0.129774870000000,  0.984736560000000 ]    mass: 39.098300  - symbol: K  # 31    coordinates: [  0.145038310000000,  0.594845470000000,  0.015263440000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.879774870000000,  0.395038310000000,  0.050192840000000 ]    mass: 39.098300  - symbol: K  # 33    coordinates: [  0.405154530000000,  0.420417970000000,  0.550192840000000 ]    mass: 39.098300  - symbol: K  # 34    coordinates: [  0.170417970000000,  0.120225130000000,  0.515263440000000 ]    mass: 39.098300  - symbol: K  # 35    coordinates: [  0.604961690000000,  0.655154530000000,  0.484736560000000 ]    mass: 39.098300  - symbol: K  # 36    coordinates: [  0.870225130000000,  0.854961690000000,  0.449807160000000 ]    mass: 39.098300  - symbol: K  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 40    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: U  # 41    coordinates: [  0.980496840000000,  0.480496840000000,  0.500000000000000 ]    mass: 238.028910  - symbol: U  # 42    coordinates: [  0.230496840000000,  0.230496840000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 43    coordinates: [  0.769503160000000,  0.769503160000000,  0.000000000000000 ]    mass: 238.028910  - symbol: U  # 44    coordinates: [  0.519503160000000,  0.019503160000000,  0.500000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.000000000236782,     0.108807717381468,     0.055022734711701 ] # a*  - [     0.108807717381468,    -0.000000000236782,     0.055022734711701 ] # b*  - [     0.108807717618251,     0.108807717144686,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.190524569999999,    -0.000000020000000,     0.000000000000000 ] # a  - [     0.000000020000000,     9.190524569999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.174305680000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.546891980000000,  0.304483920000000,  0.730008540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.695516080000000,  0.046891980000000,  0.980008540000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.304483920000000,  0.953108020000000,  0.980008540000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.453108020000000,  0.695516080000000,  0.730008540000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.953108020000000,  0.695516080000000,  0.019991460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.804483920000000,  0.953108020000000,  0.769991460000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.195516080000000,  0.046891980000000,  0.769991460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.046891980000000,  0.304483920000000,  0.019991460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.046891980000000,  0.804483920000000,  0.230008540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.195516080000000,  0.546891980000000,  0.480008540000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.804483920000000,  0.453108020000000,  0.480008540000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.953108020000000,  0.195516080000000,  0.230008540000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.453108020000000,  0.195516080000000,  0.519991460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.304483920000000,  0.453108020000000,  0.269991460000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.695516080000000,  0.546891980000000,  0.269991460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.546891980000000,  0.804483920000000,  0.519991460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: F  # 17    coordinates: [  0.772422050000000,  0.445885420000000,  0.980314050000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.054114580000000,  0.772422050000000,  0.730314050000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.945885420000000,  0.227577950000000,  0.730314050000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.227577950000000,  0.554114580000000,  0.980314050000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.727577950000000,  0.554114580000000,  0.769685950000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.445885420000000,  0.227577950000000,  0.019685950000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.554114580000000,  0.772422050000000,  0.019685950000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.272422050000000,  0.445885420000000,  0.769685950000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.895076880000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.645076880000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.854923120000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.104923120000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.357804290000000,  0.479705720000000,  0.631264250000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.520294280000000,  0.857804290000000,  0.881264250000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.479705720000000,  0.142195710000000,  0.881264250000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.642195710000000,  0.520294280000000,  0.631264250000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.142195710000000,  0.520294280000000,  0.118735750000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.979705720000000,  0.142195710000000,  0.868735750000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.020294280000000,  0.857804290000000,  0.868735750000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.857804290000000,  0.479705720000000,  0.118735750000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.272422050000000,  0.945885420000000,  0.480314050000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 38    coordinates: [  0.554114580000000,  0.272422050000000,  0.230314050000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 39    coordinates: [  0.445885420000000,  0.727577950000000,  0.230314050000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 40    coordinates: [  0.727577950000000,  0.054114580000000,  0.480314050000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 41    coordinates: [  0.227577950000000,  0.054114580000000,  0.269685950000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 42    coordinates: [  0.945885420000000,  0.727577950000000,  0.519685950000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 43    coordinates: [  0.054114580000000,  0.272422050000000,  0.519685950000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 44    coordinates: [  0.772422050000000,  0.945885420000000,  0.269685950000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 45    coordinates: [  0.500000000000000,  0.000000000000000,  0.395076880000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.145076880000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.354923120000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.604923120000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 49    coordinates: [  0.857804290000000,  0.979705720000000,  0.131264250000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 50    coordinates: [  0.020294280000000,  0.357804290000000,  0.381264250000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 51    coordinates: [  0.979705720000000,  0.642195710000000,  0.381264250000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 52    coordinates: [  0.142195710000000,  0.020294280000000,  0.131264250000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 53    coordinates: [  0.642195710000000,  0.020294280000000,  0.618735750000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 54    coordinates: [  0.479705720000000,  0.642195710000000,  0.368735750000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 55    coordinates: [  0.520294280000000,  0.357804290000000,  0.368735750000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 56    coordinates: [  0.357804290000000,  0.979705720000000,  0.618735750000000 ]    mass: 18.998403    reduced_to: 36  - symbol: K  # 57    coordinates: [  0.717271860000000,  0.232535300000000,  0.112310170000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.267464700000000,  0.717271860000000,  0.862310170000000 ]    mass: 39.098300    reduced_to: 58  - symbol: K  # 59    coordinates: [  0.732535300000000,  0.282728140000000,  0.862310170000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 60    coordinates: [  0.282728140000000,  0.767464700000000,  0.112310170000000 ]    mass: 39.098300    reduced_to: 60  - symbol: K  # 61    coordinates: [  0.782728140000000,  0.767464700000000,  0.637689830000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.232535300000000,  0.282728140000000,  0.887689830000000 ]    mass: 39.098300    reduced_to: 62  - symbol: K  # 63    coordinates: [  0.767464700000000,  0.717271860000000,  0.887689830000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 64    coordinates: [  0.217271860000000,  0.232535300000000,  0.637689830000000 ]    mass: 39.098300    reduced_to: 64  - symbol: K  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 66  - symbol: K  # 67    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 68    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 68  - symbol: K  # 69    coordinates: [  0.217271860000000,  0.732535300000000,  0.612310170000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 70    coordinates: [  0.767464700000000,  0.217271860000000,  0.362310170000000 ]    mass: 39.098300    reduced_to: 58  - symbol: K  # 71    coordinates: [  0.232535300000000,  0.782728140000000,  0.362310170000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 72    coordinates: [  0.782728140000000,  0.267464700000000,  0.612310170000000 ]    mass: 39.098300    reduced_to: 60  - symbol: K  # 73    coordinates: [  0.282728140000000,  0.267464700000000,  0.137689830000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 74    coordinates: [  0.732535300000000,  0.782728140000000,  0.387689830000000 ]    mass: 39.098300    reduced_to: 62  - symbol: K  # 75    coordinates: [  0.267464700000000,  0.217271860000000,  0.387689830000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 76    coordinates: [  0.717271860000000,  0.732535300000000,  0.137689830000000 ]    mass: 39.098300    reduced_to: 64  - symbol: K  # 77    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 78    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 66  - symbol: K  # 79    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 80    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 68  - symbol: U  # 81    coordinates: [  0.500000000000000,  0.000000000000000,  0.980496840000000 ]    mass: 238.028910    reduced_to: 81  - symbol: U  # 82    coordinates: [  0.500000000000000,  0.500000000000000,  0.730496840000000 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 83    coordinates: [  0.000000000000000,  0.000000000000000,  0.769503160000000 ]    mass: 238.028910    reduced_to: 83  - symbol: U  # 84    coordinates: [  0.000000000000000,  0.500000000000000,  0.019503160000000 ]    mass: 238.028910    reduced_to: 84  - symbol: U  # 85    coordinates: [  0.000000000000000,  0.500000000000000,  0.480496840000000 ]    mass: 238.028910    reduced_to: 81  - symbol: U  # 86    coordinates: [  0.000000000000000,  0.000000000000000,  0.230496840000000 ]    mass: 238.028910    reduced_to: 82  - symbol: U  # 87    coordinates: [  0.500000000000000,  0.500000000000000,  0.269503160000000 ]    mass: 238.028910    reduced_to: 83  - symbol: U  # 88    coordinates: [  0.500000000000000,  0.000000000000000,  0.519503160000000 ]    mass: 238.028910    reduced_to: 84supercell:  lattice:  - [     9.190524569999999,    -0.000000020000000,     0.000000000000000 ] # a  - [     0.000000020000000,     9.190524569999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.174305680000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.546891980000000,  0.304483920000000,  0.730008540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.695516080000000,  0.046891980000000,  0.980008540000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.304483920000000,  0.953108020000000,  0.980008540000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.453108020000000,  0.695516080000000,  0.730008540000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.953108020000000,  0.695516080000000,  0.019991460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.804483920000000,  0.953108020000000,  0.769991460000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.195516080000000,  0.046891980000000,  0.769991460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.046891980000000,  0.304483920000000,  0.019991460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.046891980000000,  0.804483920000000,  0.230008540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.195516080000000,  0.546891980000000,  0.480008540000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.804483920000000,  0.453108020000000,  0.480008540000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.953108020000000,  0.195516080000000,  0.230008540000000 ]    mass: 15.999400    reduced_to: 4  - 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