# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b7bbb7dc-f7b6-4cb9-acc1-42f78cf70fb7/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 CsUN3O11 / R-3c (167) / materials id 541035](https://mdr.nims.go.jp/datasets/8927b16f-8135-4375-a3b2-1753dca78ff2)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.858631033333339,     2.805131936666664,     6.474894023333326 ] # a  - [    -4.858631036666662,     2.805131936666664,     6.474894023333326 ] # b  - [     0.000000003333338,    -5.610263873333335,     6.474894023333326 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 132.905452  - symbol: U  # 3    coordinates: [  0.750000000000000,  0.750000010000001,  0.750000000000000 ]    mass: 238.028910  - symbol: U  # 4    coordinates: [  0.250000000000000,  0.250000010000003,  0.250000000000000 ]    mass: 238.028910  - symbol: O  # 5    coordinates: [  0.842285380000000,  0.842285390000002,  0.842285380000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.657714610000000,  0.657714620000001,  0.657714610000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.157714610000000,  0.157714620000003,  0.157714610000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.342285380000000,  0.342285390000000,  0.342285380000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.173701910000000,  0.326298080000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.326298080000000,  0.750000000000000,  0.173701910000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.750000000000000,  0.173701910000000,  0.326298080000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.826298090000000,  0.673701910000001,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.673701910000000,  0.250000000000001,  0.826298090000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.250000000000000,  0.826298090000001,  0.673701910000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.907648530000000,  0.453790020000001,  0.873023800000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.453790030000000,  0.873023790000001,  0.907648530000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.873023800000000,  0.907648520000001,  0.453790030000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.046209970000000,  0.592351480000000,  0.626976200000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.592351470000000,  0.626976210000000,  0.046209970000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.626976200000000,  0.046209980000000,  0.592351470000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.092351460000000,  0.546209980000003,  0.126976200000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.546209970000000,  0.126976210000003,  0.092351460000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.126976200000000,  0.092351470000003,  0.546209970000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.953790020000000,  0.407648520000001,  0.373023800000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.407648530000000,  0.373023790000001,  0.953790020000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.373023800000000,  0.953790010000001,  0.407648530000000 ]    mass: 15.999400  - symbol: N  # 27    coordinates: [  0.048000320000000,  0.451999670000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 28    coordinates: [  0.451999670000000,  0.750000000000000,  0.048000320000000 ]    mass: 14.006700  - symbol: N  # 29    coordinates: [  0.750000000000000,  0.048000320000000,  0.451999670000000 ]    mass: 14.006700  - symbol: N  # 30    coordinates: [  0.951999680000000,  0.548000320000001,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 31    coordinates: [  0.548000320000000,  0.250000000000001,  0.951999680000000 ]    mass: 14.006700  - symbol: N  # 32    coordinates: [  0.250000000000000,  0.951999680000001,  0.548000320000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.102909646029543,     0.059414911883336,     0.051480894070561 ] # a*  - [    -0.102909646029543,     0.059414911761049,     0.051480894070561 ] # b*  - [     0.000000000000000,    -0.118829823644385,     0.051480894070561 ] # c*unit_cell:  lattice:  - [     9.717262070000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.858631040000000,     8.415395810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.424682069999999 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 2  - symbol: U  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 238.028910    reduced_to: 7  - symbol: U  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 238.028910    reduced_to: 8  - symbol: U  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 7  - symbol: U  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 8  - symbol: U  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 238.028910    reduced_to: 7  - symbol: U  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 238.028910    reduced_to: 8  - symbol: O  # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.508952050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.324381280000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.824381280000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.008952050000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.090368580000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.242964750000000,  0.909631420000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.666666670000000,  0.757035250000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.576298090000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.423701910000000,  0.423701910000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.576298090000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.496161080000000,  0.538463650000000,  0.411487450000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.042302580000000,  0.503838920000000,  0.411487450000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.461536350000000,  0.957697420000000,  0.411487450000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.957697420000000,  0.461536350000000,  0.088512550000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.503838920000000,  0.042302580000000,  0.088512550000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.538463650000000,  0.496161080000000,  0.088512550000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.170505580000000,  0.794869680000000,  0.921845880000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.624364090000000,  0.829494420000000,  0.921845880000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.205130320000000,  0.375635910000000,  0.921845880000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.708969240000000,  0.871796980000000,  0.244820780000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.162827750000000,  0.291030760000000,  0.244820780000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.128203020000000,  0.837172250000000,  0.244820780000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.842285380000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.657714620000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.157714620000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.342285380000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 39    coordinates: [  0.757035250000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 40    coordinates: [  0.909631420000000,  0.242964750000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 41    coordinates: [  0.333333330000000,  0.090368580000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 42    coordinates: [  0.242964750000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 43    coordinates: [  0.090368580000000,  0.757035250000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 44    coordinates: [  0.666666670000000,  0.909631420000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 45    coordinates: [  0.162827750000000,  0.871796980000000,  0.744820780000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 46    coordinates: [  0.708969240000000,  0.837172250000000,  0.744820780000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 47    coordinates: [  0.128203020000000,  0.291030760000000,  0.744820780000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 48    coordinates: [  0.624364090000000,  0.794869680000000,  0.421845880000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 49    coordinates: [  0.170505580000000,  0.375635910000000,  0.421845880000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 50    coordinates: [  0.205130320000000,  0.829494420000000,  0.421845880000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 51    coordinates: [  0.837172250000000,  0.128203020000000,  0.255179220000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 52    coordinates: [  0.291030760000000,  0.162827750000000,  0.255179220000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 53    coordinates: [  0.871796980000000,  0.708969240000000,  0.255179220000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 54    coordinates: [  0.375635910000000,  0.205130320000000,  0.578154120000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 55    coordinates: [  0.829494420000000,  0.624364090000000,  0.578154120000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 56    coordinates: [  0.794869680000000,  0.170505580000000,  0.578154120000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 57    coordinates: [  0.666666670000000,  0.333333330000000,  0.175618720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 58    coordinates: [  0.666666670000000,  0.333333330000000,  0.991047950000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 59    coordinates: [  0.666666670000000,  0.333333330000000,  0.491047950000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 60    coordinates: [  0.666666670000000,  0.333333330000000,  0.675618720000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 61    coordinates: [  0.423701910000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 62    coordinates: [  0.576298090000000,  0.576298090000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.423701910000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 64    coordinates: [  0.909631420000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 65    coordinates: [  0.757035250000000,  0.090368580000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 66    coordinates: [  0.333333330000000,  0.242964750000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 67    coordinates: [  0.829494420000000,  0.205130320000000,  0.078154120000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 68    coordinates: [  0.375635910000000,  0.170505580000000,  0.078154120000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 69    coordinates: [  0.794869680000000,  0.624364090000000,  0.078154120000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 70    coordinates: [  0.291030760000000,  0.128203020000000,  0.755179220000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 71    coordinates: [  0.837172250000000,  0.708969240000000,  0.755179220000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 72    coordinates: [  0.871796980000000,  0.162827750000000,  0.755179220000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 73    coordinates: [  0.503838920000000,  0.461536350000000,  0.588512550000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 74    coordinates: [  0.957697420000000,  0.496161080000000,  0.588512550000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 75    coordinates: [  0.538463650000000,  0.042302580000000,  0.588512550000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 76    coordinates: [  0.042302580000000,  0.538463650000000,  0.911487450000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 77    coordinates: [  0.496161080000000,  0.957697420000000,  0.911487450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 78    coordinates: [  0.461536350000000,  0.503838920000000,  0.911487450000000 ]    mass: 15.999400    reduced_to: 34  - symbol: N  # 79    coordinates: [  0.964666990000000,  0.333333330000000,  0.083333330000000 ]    mass: 14.006700    reduced_to: 79  - symbol: N  # 80    coordinates: [  0.368666340000000,  0.035333010000000,  0.083333330000000 ]    mass: 14.006700    reduced_to: 80  - symbol: N  # 81    coordinates: [  0.666666670000000,  0.631333660000000,  0.083333330000000 ]    mass: 14.006700    reduced_to: 81  - symbol: N  # 82    coordinates: [  0.701999680000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 83    coordinates: [  0.298000320000000,  0.298000320000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 83  - symbol: N  # 84    coordinates: [  0.000000000000000,  0.701999680000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 84  - symbol: N  # 85    coordinates: [  0.631333660000000,  0.666666670000000,  0.416666670000000 ]    mass: 14.006700    reduced_to: 79  - symbol: N  # 86    coordinates: [  0.035333010000000,  0.368666340000000,  0.416666670000000 ]    mass: 14.006700    reduced_to: 80  - symbol: N  # 87    coordinates: [  0.333333330000000,  0.964666990000000,  0.416666670000000 ]    mass: 14.006700    reduced_to: 81  - symbol: N  # 88    coordinates: [  0.368666340000000,  0.333333330000000,  0.583333330000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 89    coordinates: [  0.964666990000000,  0.631333660000000,  0.583333330000000 ]    mass: 14.006700    reduced_to: 83  - symbol: N  # 90    coordinates: [  0.666666670000000,  0.035333010000000,  0.583333330000000 ]    mass: 14.006700    reduced_to: 84  - symbol: N  # 91    coordinates: [  0.298000320000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 79  - symbol: N  # 92    coordinates: [  0.701999680000000,  0.701999680000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 80  - symbol: N  # 93    coordinates: [  0.000000000000000,  0.298000320000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 81  - symbol: N  # 94    coordinates: [  0.035333010000000,  0.666666670000000,  0.916666670000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 95    coordinates: [  0.631333660000000,  0.964666990000000,  0.916666670000000 ]    mass: 14.006700    reduced_to: 83  - symbol: N  # 96    coordinates: [  0.333333330000000,  0.368666340000000,  0.916666670000000 ]    mass: 14.006700    reduced_to: 84supercell:  lattice:  - [     9.717262070000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.858631040000000,     8.415395810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.424682069999999 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 2  - symbol: U  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 238.028910    reduced_to: 7  - symbol: U  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 238.028910    reduced_to: 8  - symbol: U  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 7  - symbol: U  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 8  - symbol: U  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 238.028910    reduced_to: 7  - symbol: U  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 238.028910    reduced_to: 8  - symbol: O  # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.508952050000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.324381280000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.824381280000000 ]    mass: 15.999400    reduced_to: 15  - 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