# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/98aae1c7-0381-4a77-87e1-4b51f9822020/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 CsK(ClO4)2 / R-3m (166) / materials id 554015](https://mdr.nims.go.jp/datasets/769b3101-e1da-409b-ba1c-6cd7b0a12cff)

## 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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.848902323333336,     1.644814519999998,     7.385437189999992 ] # a  - [    -2.848902326666664,     1.644814519999998,     7.385437189999992 ] # b  - [     0.000000003333336,    -3.289629040000002,     7.385437189999992 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 132.905452  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000010000002,  0.000000000000000 ]    mass: 39.098300  - symbol: Cl # 3    coordinates: [  0.263993840000000,  0.263993850000003,  0.263993840000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.736006160000000,  0.736006160000002,  0.736006160000000 ]    mass: 35.453000  - symbol: O  # 5    coordinates: [  0.897386990000000,  0.480424460000002,  0.897386990000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.670432360000000,  0.670432360000002,  0.670432360000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.102613020000000,  0.519575530000003,  0.102613020000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.480424480000000,  0.897386970000002,  0.897386990000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.519575530000000,  0.102613020000003,  0.102613020000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.102613020000000,  0.102613020000003,  0.519575530000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.329567640000000,  0.329567650000003,  0.329567640000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.897386990000000,  0.897386970000002,  0.480424480000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.175506192547335,     0.101328547950304,     0.045133866114882 ] # a*  - [    -0.175506192547335,     0.101328547594629,     0.045133866114883 ] # b*  - [     0.000000000000000,    -0.202657095544933,     0.045133866114882 ] # c*unit_cell:  lattice:  - [     5.697804650000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.848902330000000,     4.934443560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.156311570000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Cl # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.930660510000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.736006160000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.263993840000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.069339490000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.597327170000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.402672830000000 ]    mass: 35.453000    reduced_to: 8  - symbol: O  # 13    coordinates: [  0.138987510000000,  0.861012490000000,  0.758399480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.670432360000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.194345830000000,  0.805654170000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.722025000000000,  0.861012490000000,  0.758399480000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.611308340000000,  0.805654170000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.194345830000000,  0.388691660000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.996234310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.138987510000000,  0.277975000000000,  0.758399480000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.805654170000000,  0.194345830000000,  0.091732810000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.003765690000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 23    coordinates: [  0.861012490000000,  0.138987510000000,  0.241600520000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 24    coordinates: [  0.388691660000000,  0.194345830000000,  0.091732810000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 25    coordinates: [  0.277975000000000,  0.138987510000000,  0.241600520000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.861012490000000,  0.722025000000000,  0.241600520000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.329567640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.805654170000000,  0.611308340000000,  0.091732810000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.472320840000000,  0.527679160000000,  0.425066140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.337099020000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 31    coordinates: [  0.527679160000000,  0.472320840000000,  0.574933860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.055358330000000,  0.527679160000000,  0.425066140000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 33    coordinates: [  0.944641670000000,  0.472320840000000,  0.574933860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 34    coordinates: [  0.527679160000000,  0.055358330000000,  0.574933860000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.662900980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.472320840000000,  0.944641670000000,  0.425066140000000 ]    mass: 15.999400    reduced_to: 20supercell:  lattice:  - [    11.395609300000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.697804660000000,     9.868887120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.156311570000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: K  # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 13  - symbol: Cl # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.930660510000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.930660510000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.930660510000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.930660510000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.736006160000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.736006160000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.736006160000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.736006160000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.263993840000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.263993840000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.263993840000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.263993840000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 37    coordinates: [  0.333333335000000,  0.166666665000000,  0.069339490000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 38    coordinates: [  0.833333335000000,  0.166666665000000,  0.069339490000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 39    coordinates: [  0.333333335000000,  0.666666665000000,  0.069339490000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 40    coordinates: [  0.833333335000000,  0.666666665000000,  0.069339490000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 41    coordinates: [  0.333333335000000,  0.166666665000000,  0.597327170000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 42    coordinates: [  0.833333335000000,  0.166666665000000,  0.597327170000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 43    coordinates: [  0.333333335000000,  0.666666665000000,  0.597327170000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 44    coordinates: [  0.833333335000000,  0.666666665000000,  0.597327170000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 45    coordinates: [  0.166666665000000,  0.333333335000000,  0.402672830000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 46    coordinates: [  0.666666665000000,  0.333333335000000,  0.402672830000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 47    coordinates: [  0.166666665000000,  0.833333335000000,  0.402672830000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 48    coordinates: [  0.666666665000000,  0.833333335000000,  0.402672830000000 ]    mass: 35.453000    reduced_to: 29  - symbol: O  # 49    coordinates: [  0.069493755000000,  0.430506245000000,  0.758399480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.569493755000000,  0.430506245000000,  0.758399480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.069493755000000,  0.930506245000000,  0.758399480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.569493755000000,  0.930506245000000,  0.758399480000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.670432360000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.670432360000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.670432360000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.670432360000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.097172915000000,  0.402827085000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.597172915000000,  0.402827085000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.097172915000000,  0.902827085000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.597172915000000,  0.902827085000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.361012500000000,  0.430506245000000,  0.758399480000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.861012500000000,  0.430506245000000,  0.758399480000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.361012500000000,  0.930506245000000,  0.758399480000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.861012500000000,  0.930506245000000,  0.758399480000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.305654170000000,  0.402827085000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.805654170000000,  0.402827085000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.305654170000000,  0.902827085000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.805654170000000,  0.902827085000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.097172915000000,  0.194345830000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.597172915000000,  0.194345830000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.097172915000000,  0.694345830000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.597172915000000,  0.694345830000000,  0.908267190000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.166666665000000,  0.333333335000000,  0.996234310000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.666666665000000,  0.333333335000000,  0.996234310000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.166666665000000,  0.833333335000000,  0.996234310000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.666666665000000,  0.833333335000000,  0.996234310000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.069493755000000,  0.138987500000000,  0.758399480000000 ]    mass: 15.999400    reduced_to: 77  - 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