# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8bfd562-894b-4d79-a588-23c43c72ab99/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 KTh6F25 / R-3m (166) / materials id 27185](https://mdr.nims.go.jp/datasets/80efa68c-c0b4-4b7f-892f-925cd63e2bd7)

## 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-3m"  number: 166  Hall_symbol: "-R 3 2\""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:  - [     4.129994703333337,     2.384453549999997,     8.417096046666657 ] # a  - [    -4.129994696666663,     2.384453549999997,     8.417096046666657 ] # b  - [    -0.000000006666663,    -4.768907100000002,     8.417096046666657 ] # c  points:  - symbol: F  # 1    coordinates: [  0.252147640000000,  0.252147640000000,  0.689342150000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.252147640000000,  0.689342150000000,  0.252147640000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.689342150000000,  0.252147640000000,  0.252147640000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.310657860000000,  0.747852360000001,  0.747852370000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.747852370000000,  0.747852360000001,  0.310657860000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.747852370000000,  0.310657850000001,  0.747852370000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.549648810000000,  0.549648820000001,  0.549648810000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.499999990000001,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.000000000000000,  0.499999990000001,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.126163790000000,  0.554114300000001,  0.126163790000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.126163790000000,  0.126163790000001,  0.554114300000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.554114300000000,  0.126163790000001,  0.126163790000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.445885700000000,  0.873836220000000,  0.873836220000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.873836220000000,  0.445885700000000,  0.873836220000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.873836220000000,  0.873836220000000,  0.445885700000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.823128030000000,  0.176871980000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.823128040000000,  0.176871970000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.176871970000000,  0.500000010000000,  0.823128030000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.176871970000000,  0.823128040000001,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.500000000000000,  0.176871980000000,  0.823128030000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.823128030000000,  0.500000010000000,  0.176871970000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.210417470000000,  0.210417470000001,  0.210417470000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.789582530000000,  0.789582520000000,  0.789582530000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.450351180000000,  0.450351190000000,  0.450351180000000 ]    mass: 18.998403  - symbol: K  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Th # 27    coordinates: [  0.408223440000000,  0.908943730000001,  0.408223440000000 ]    mass: 232.038060  - symbol: Th # 28    coordinates: [  0.908943750000000,  0.408223420000001,  0.408223440000000 ]    mass: 232.038060  - symbol: Th # 29    coordinates: [  0.091056260000000,  0.591776580000000,  0.591776570000000 ]    mass: 232.038060  - symbol: Th # 30    coordinates: [  0.591776570000000,  0.591776580000000,  0.091056260000000 ]    mass: 232.038060  - symbol: Th # 31    coordinates: [  0.591776570000000,  0.091056270000000,  0.591776570000000 ]    mass: 232.038060  - symbol: Th # 32    coordinates: [  0.408223440000000,  0.408223420000001,  0.908943750000000 ]    mass: 232.038060  reciprocal_lattice: # without 2pi  - [     0.121065530665209,     0.069897216602569,     0.039601940085422 ] # a*  - [    -0.121065530665209,     0.069897216941055,     0.039601940085422 ] # b*  - [     0.000000000000000,    -0.139794433543624,     0.039601940085422 ] # c*unit_cell:  lattice:  - [     8.259989400000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.129994690000000,     7.153360650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.251288140000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.187601830000000,  0.375203660000000,  0.064545810000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.187601830000000,  0.812398170000000,  0.064545810000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.624796340000000,  0.812398170000000,  0.064545810000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.041870330000000,  0.520935160000000,  0.268787530000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.479064840000000,  0.958129670000000,  0.268787530000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.479064840000000,  0.520935160000000,  0.268787530000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.216315480000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.857349830000000,  0.142650170000000,  0.268813960000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.857349830000000,  0.714699660000000,  0.268813960000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.285300340000000,  0.142650170000000,  0.268813960000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.381366320000000,  0.190683160000000,  0.064519380000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.809316840000000,  0.190683160000000,  0.064519380000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.809316840000000,  0.618633680000000,  0.064519380000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.656461360000000,  0.666666670000000,  0.166666670000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.333333330000000,  0.989794700000000,  0.166666670000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.010205300000000,  0.343538640000000,  0.166666670000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.010205300000000,  0.666666670000000,  0.166666670000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.333333330000000,  0.343538640000000,  0.166666670000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.656461360000000,  0.989794700000000,  0.166666670000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.210417470000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.122915860000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.117017850000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.854268500000000,  0.708536990000000,  0.397879140000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 27    coordinates: [  0.854268500000000,  0.145731500000000,  0.397879140000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 28    coordinates: [  0.291463010000000,  0.145731500000000,  0.397879140000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 29    coordinates: [  0.708536990000000,  0.854268500000000,  0.602120860000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 30    coordinates: [  0.145731500000000,  0.291463010000000,  0.602120860000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 31    coordinates: [  0.145731500000000,  0.854268500000000,  0.602120860000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.549648810000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 33    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 34    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 35    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 36    coordinates: [  0.524016500000000,  0.475983500000000,  0.602147290000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 37    coordinates: [  0.524016500000000,  0.048032990000000,  0.602147290000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 38    coordinates: [  0.951967010000000,  0.475983500000000,  0.602147290000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 39    coordinates: [  0.048032990000000,  0.524016500000000,  0.397852710000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 40    coordinates: [  0.475983500000000,  0.524016500000000,  0.397852710000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 41    coordinates: [  0.475983500000000,  0.951967010000000,  0.397852710000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 42    coordinates: [  0.323128030000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.323128030000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 44    coordinates: [  0.676871970000000,  0.676871970000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 45    coordinates: [  0.676871970000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 46    coordinates: [  0.000000000000000,  0.676871970000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 47    coordinates: [  0.323128030000000,  0.323128030000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 48    coordinates: [  0.666666670000000,  0.333333330000000,  0.543750800000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 49    coordinates: [  0.333333330000000,  0.666666670000000,  0.456249200000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.450351190000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 51    coordinates: [  0.520935160000000,  0.041870330000000,  0.731212470000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 52    coordinates: [  0.520935160000000,  0.479064840000000,  0.731212470000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 53    coordinates: [  0.958129670000000,  0.479064840000000,  0.731212470000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 54    coordinates: [  0.375203660000000,  0.187601830000000,  0.935454190000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 55    coordinates: [  0.812398170000000,  0.624796340000000,  0.935454190000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 56    coordinates: [  0.812398170000000,  0.187601830000000,  0.935454190000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 57    coordinates: [  0.666666670000000,  0.333333330000000,  0.882982150000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 60    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 61    coordinates: [  0.190683160000000,  0.809316840000000,  0.935480620000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 62    coordinates: [  0.190683160000000,  0.381366320000000,  0.935480620000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 63    coordinates: [  0.618633680000000,  0.809316840000000,  0.935480620000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 64    coordinates: [  0.714699660000000,  0.857349830000000,  0.731186040000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 65    coordinates: [  0.142650170000000,  0.857349830000000,  0.731186040000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 66    coordinates: [  0.142650170000000,  0.285300340000000,  0.731186040000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 67    coordinates: [  0.989794700000000,  0.333333330000000,  0.833333330000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 68    coordinates: [  0.666666670000000,  0.656461360000000,  0.833333330000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 69    coordinates: [  0.343538640000000,  0.010205300000000,  0.833333330000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 70    coordinates: [  0.343538640000000,  0.333333330000000,  0.833333330000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 71    coordinates: [  0.666666670000000,  0.010205300000000,  0.833333330000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 72    coordinates: [  0.989794700000000,  0.656461360000000,  0.833333330000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 73    coordinates: [  0.333333330000000,  0.666666670000000,  0.877084140000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 74    coordinates: [  0.000000000000000,  0.000000000000000,  0.789582530000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 75    coordinates: [  0.666666670000000,  0.333333330000000,  0.783684520000000 ]    mass: 18.998403    reduced_to: 25  - symbol: K  # 76    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 76  - symbol: K  # 77    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 76  - symbol: K  # 78    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 76  - symbol: Th # 79    coordinates: [  0.166426570000000,  0.833573430000000,  0.241796870000000 ]    mass: 232.038060    reduced_to: 79  - symbol: Th # 80    coordinates: [  0.667146880000000,  0.833573430000000,  0.241796870000000 ]    mass: 232.038060    reduced_to: 80  - symbol: Th # 81    coordinates: [  0.999519790000000,  0.499759900000000,  0.091536470000000 ]    mass: 232.038060    reduced_to: 81  - symbol: Th # 82    coordinates: [  0.500240100000000,  0.000480210000000,  0.091536470000000 ]    mass: 232.038060    reduced_to: 82  - symbol: Th # 83    coordinates: [  0.500240100000000,  0.499759900000000,  0.091536470000000 ]    mass: 232.038060    reduced_to: 83  - symbol: Th # 84    coordinates: [  0.166426570000000,  0.332853120000000,  0.241796870000000 ]    mass: 232.038060    reduced_to: 84  - symbol: Th # 85    coordinates: [  0.833093230000000,  0.166906770000000,  0.575130200000000 ]    mass: 232.038060    reduced_to: 79  - symbol: Th # 86    coordinates: [  0.333813550000000,  0.166906770000000,  0.575130200000000 ]    mass: 232.038060    reduced_to: 80  - symbol: Th # 87    coordinates: [  0.666186450000000,  0.833093230000000,  0.424869800000000 ]    mass: 232.038060    reduced_to: 81  - symbol: Th # 88    coordinates: [  0.166906770000000,  0.333813550000000,  0.424869800000000 ]    mass: 232.038060    reduced_to: 82  - symbol: Th # 89    coordinates: [  0.166906770000000,  0.833093230000000,  0.424869800000000 ]    mass: 232.038060    reduced_to: 83  - symbol: Th # 90    coordinates: [  0.833093230000000,  0.666186450000000,  0.575130200000000 ]    mass: 232.038060    reduced_to: 84  - symbol: Th # 91    coordinates: [  0.499759900000000,  0.500240100000000,  0.908463530000000 ]    mass: 232.038060    reduced_to: 79  - symbol: Th # 92    coordinates: [  0.000480210000000,  0.500240100000000,  0.908463530000000 ]    mass: 232.038060    reduced_to: 80  - symbol: Th # 93    coordinates: [  0.332853120000000,  0.166426570000000,  0.758203130000000 ]    mass: 232.038060    reduced_to: 81  - symbol: Th # 94    coordinates: [  0.833573430000000,  0.667146880000000,  0.758203130000000 ]    mass: 232.038060    reduced_to: 82  - symbol: Th # 95    coordinates: [  0.833573430000000,  0.166426570000000,  0.758203130000000 ]    mass: 232.038060    reduced_to: 83  - symbol: Th # 96    coordinates: [  0.499759900000000,  0.999519790000000,  0.908463530000000 ]    mass: 232.038060    reduced_to: 84supercell:  lattice:  - [     8.259989400000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.129994690000000,     7.153360650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.251288140000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.187601830000000,  0.375203660000000,  0.064545810000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.187601830000000,  0.812398170000000,  0.064545810000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.624796340000000,  0.812398170000000,  0.064545810000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.041870330000000,  0.520935160000000,  0.268787530000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.479064840000000,  0.958129670000000,  0.268787530000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.479064840000000,  0.520935160000000,  0.268787530000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.216315480000000 ]    mass: 18.998403    reduced_to: 7  - 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