# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5537ab7f-682a-4158-b9be-4749b1876f1f/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 TlSbF6 / R-3m (166) / materials id 8348](https://mdr.nims.go.jp/datasets/4e6892f8-5fea-4081-9ab1-bbca7c76a453)

## 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:  - [     3.885228333333337,     2.243137619999998,     2.559712699999997 ] # a  - [    -3.885228326666662,     2.243137619999998,     2.559712699999997 ] # b  - [    -0.000000006666663,    -4.486275240000002,     2.559712699999997 ] # c  points:  - symbol: F  # 1    coordinates: [  0.761637230000000,  0.761637240000002,  0.418262620000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.761637230000000,  0.418262630000002,  0.761637230000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.238362770000000,  0.581737370000001,  0.238362770000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.238362770000000,  0.238362760000001,  0.581737380000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.581737380000000,  0.238362760000001,  0.238362770000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.418262620000000,  0.761637240000002,  0.761637230000000 ]    mass: 18.998403  - symbol: Sb # 7    coordinates: [  0.500000000000000,  0.500000000000001,  0.500000000000000 ]    mass: 121.760000  - symbol: Tl # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.128692565154852,     0.074300687016114,     0.130222947807124 ] # a*  - [    -0.128692565154852,     0.074300687398592,     0.130222947807125 ] # b*  - [     0.000000000000000,    -0.148601374414706,     0.130222947807124 ] # c*unit_cell:  lattice:  - [     7.770456660000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.885228320000000,     6.729412860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.679138100000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.114458200000000,  0.228916410000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.114458200000000,  0.885541800000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.885541800000000,  0.114458200000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.885541800000000,  0.771083590000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.228916410000000,  0.114458200000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.771083590000000,  0.885541800000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.781124870000000,  0.562249740000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.781124870000000,  0.218875130000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.552208470000000,  0.447791530000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.552208470000000,  0.104416920000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.895583080000000,  0.447791530000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.437750260000000,  0.218875130000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.447791530000000,  0.895583080000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.447791530000000,  0.552208470000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.218875130000000,  0.781124870000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.218875130000000,  0.437750260000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.562249740000000,  0.781124870000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.104416920000000,  0.552208470000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Sb # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Tl # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 22supercell:  lattice:  - [    15.540913320000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.770456640000000,    13.458825720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.679138100000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.057229100000000,  0.114458205000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.557229100000000,  0.114458205000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.057229100000000,  0.614458205000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.557229100000000,  0.614458205000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.057229100000000,  0.442770900000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.557229100000000,  0.442770900000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.057229100000000,  0.942770900000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 8    coordinates: [  0.557229100000000,  0.942770900000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 9    coordinates: [  0.442770900000000,  0.057229100000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.942770900000000,  0.057229100000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.442770900000000,  0.557229100000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.942770900000000,  0.557229100000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.442770900000000,  0.385541795000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.942770900000000,  0.385541795000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.442770900000000,  0.885541795000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.942770900000000,  0.885541795000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.114458205000000,  0.057229100000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.614458205000000,  0.057229100000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.114458205000000,  0.557229100000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.614458205000000,  0.557229100000000,  0.352820970000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.385541795000000,  0.442770900000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.885541795000000,  0.442770900000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.385541795000000,  0.942770900000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.885541795000000,  0.942770900000000,  0.647179030000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.390562435000000,  0.281124870000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.890562435000000,  0.281124870000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 27    coordinates: [  0.390562435000000,  0.781124870000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 28    coordinates: [  0.890562435000000,  0.781124870000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 29    coordinates: [  0.390562435000000,  0.109437565000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.890562435000000,  0.109437565000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 31    coordinates: [  0.390562435000000,  0.609437565000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 32    coordinates: [  0.890562435000000,  0.609437565000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 33    coordinates: [  0.276104235000000,  0.223895765000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.776104235000000,  0.223895765000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 35    coordinates: [  0.276104235000000,  0.723895765000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 36    coordinates: [  0.776104235000000,  0.723895765000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 37    coordinates: [  0.276104235000000,  0.052208460000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.776104235000000,  0.052208460000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 39    coordinates: [  0.276104235000000,  0.552208460000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 40    coordinates: [  0.776104235000000,  0.552208460000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 41    coordinates: [  0.447791540000000,  0.223895765000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.947791540000000,  0.223895765000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 43    coordinates: [  0.447791540000000,  0.723895765000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 44    coordinates: [  0.947791540000000,  0.723895765000000,  0.686154310000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 45    coordinates: [  0.218875130000000,  0.109437565000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.718875130000000,  0.109437565000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 47    coordinates: [  0.218875130000000,  0.609437565000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 48    coordinates: [  0.718875130000000,  0.609437565000000,  0.980512360000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 49    coordinates: [  0.223895765000000,  0.447791540000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 50    coordinates: [  0.723895765000000,  0.447791540000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 51    coordinates: [  0.223895765000000,  0.947791540000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 52    coordinates: [  0.723895765000000,  0.947791540000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 53    coordinates: [  0.223895765000000,  0.276104235000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 54    coordinates: [  0.723895765000000,  0.276104235000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 55    coordinates: [  0.223895765000000,  0.776104235000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 56    coordinates: [  0.723895765000000,  0.776104235000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 57    coordinates: [  0.109437565000000,  0.390562435000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 58    coordinates: [  0.609437565000000,  0.390562435000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 59    coordinates: [  0.109437565000000,  0.890562435000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 60    coordinates: [  0.609437565000000,  0.890562435000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 61    coordinates: [  0.109437565000000,  0.218875130000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 62    coordinates: [  0.609437565000000,  0.218875130000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 63    coordinates: [  0.109437565000000,  0.718875130000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 64    coordinates: [  0.609437565000000,  0.718875130000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 65    coordinates: [  0.281124870000000,  0.390562435000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 66    coordinates: [  0.781124870000000,  0.390562435000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 67    coordinates: [  0.281124870000000,  0.890562435000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 68    coordinates: [  0.781124870000000,  0.890562435000000,  0.019487640000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 69    coordinates: [  0.052208460000000,  0.276104235000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 70    coordinates: [  0.552208460000000,  0.276104235000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 71    coordinates: [  0.052208460000000,  0.776104235000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 72    coordinates: [  0.552208460000000,  0.776104235000000,  0.313845690000000 ]    mass: 18.998403    reduced_to: 21  - symbol: Sb # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 77    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 78    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 79    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 80    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 81    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 82    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 83    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 84    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Tl # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 89    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 90    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 91    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 92    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 93    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 85  - 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