# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d3c9fcc-7074-47a8-bab8-42b87c3f7cde/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 CsSbF6 / R-3 (148) / materials id 9636](https://mdr.nims.go.jp/datasets/321a1492-c5ec-4206-bde6-ae90c1198dc9)

## 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-3"  number: 148  Hall_symbol: "-R 3"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:  - [     3.959536936666670,     2.286039769999998,     2.692330439999997 ] # a  - [    -3.959536983333329,     2.286039689999998,     2.692330439999997 ] # b  - [     0.000000046666671,    -4.572079460000002,     2.692330439999997 ] # c  points:  - symbol: F  # 1    coordinates: [  0.799211770000000,  0.704217120000002,  0.079279580000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.704217130000000,  0.079279570000002,  0.799211770000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.920720420000000,  0.200788240000001,  0.295782870000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.295782870000000,  0.920720430000001,  0.200788230000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.200788230000000,  0.295782880000001,  0.920720420000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.079279580000000,  0.799211760000001,  0.704217130000000 ]    mass: 18.998403  - symbol: Sb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Cs # 8    coordinates: [  0.500000000000000,  0.500000000000001,  0.500000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.126277391052248,     0.072906287421846,     0.123808477734009 ] # a*  - [    -0.126277392525274,     0.072906284844050,     0.123808477734009 ] # b*  - [     0.000000001473026,    -0.145812572265896,     0.123808477734009 ] # c*unit_cell:  lattice:  - [     7.919073920000000,     0.000000080000000,     0.000000000000000 ] # a  - [    -3.959537030000000,     6.858119150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.076991319999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.271642280000000,  0.448289910000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.176647640000000,  0.728357720000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.448289910000000,  0.176647640000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.823352360000000,  0.271642280000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.728357720000000,  0.551710090000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.551710090000000,  0.823352360000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.938308940000000,  0.781623250000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.843314300000000,  0.061691060000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.114956580000000,  0.509980970000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.490019030000000,  0.604975610000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.395024390000000,  0.885043420000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.218376750000000,  0.156685700000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.604975610000000,  0.114956580000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.509980970000000,  0.395024390000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.781623250000000,  0.843314300000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.156685700000000,  0.938308940000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.061691060000000,  0.218376750000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.885043420000000,  0.490019030000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Sb # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Cs # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 22  - symbol: Cs # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 22  - symbol: Cs # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 22supercell:  lattice:  - [    15.838147840000000,     0.000000160000000,     0.000000000000000 ] # a  - [    -7.919074060000000,    13.716238300000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.076991319999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.135821140000000,  0.224144955000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.635821140000000,  0.224144955000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.135821140000000,  0.724144955000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.635821140000000,  0.724144955000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.088323820000000,  0.364178860000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.588323820000000,  0.364178860000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.088323820000000,  0.864178860000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 8    coordinates: [  0.588323820000000,  0.864178860000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 9    coordinates: [  0.224144955000000,  0.088323820000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.724144955000000,  0.088323820000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.224144955000000,  0.588323820000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.724144955000000,  0.588323820000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.411676180000000,  0.135821140000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.911676180000000,  0.135821140000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 15    coordinates: [  0.411676180000000,  0.635821140000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.911676180000000,  0.635821140000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.364178860000000,  0.275855045000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.864178860000000,  0.275855045000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.364178860000000,  0.775855045000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.864178860000000,  0.775855045000000,  0.472430510000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.275855045000000,  0.411676180000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.775855045000000,  0.411676180000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 23    coordinates: [  0.275855045000000,  0.911676180000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 24    coordinates: [  0.775855045000000,  0.911676180000000,  0.527569490000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 25    coordinates: [  0.469154470000000,  0.390811625000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.969154470000000,  0.390811625000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 27    coordinates: [  0.469154470000000,  0.890811625000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 28    coordinates: [  0.969154470000000,  0.890811625000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 29    coordinates: [  0.421657150000000,  0.030845530000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.921657150000000,  0.030845530000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 31    coordinates: [  0.421657150000000,  0.530845530000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 32    coordinates: [  0.921657150000000,  0.530845530000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 33    coordinates: [  0.057478290000000,  0.254990485000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.557478290000000,  0.254990485000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 35    coordinates: [  0.057478290000000,  0.754990485000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 36    coordinates: [  0.557478290000000,  0.754990485000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 37    coordinates: [  0.245009515000000,  0.302487805000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.745009515000000,  0.302487805000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 39    coordinates: [  0.245009515000000,  0.802487805000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 40    coordinates: [  0.745009515000000,  0.802487805000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 41    coordinates: [  0.197512195000000,  0.442521710000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.697512195000000,  0.442521710000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 43    coordinates: [  0.197512195000000,  0.942521710000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 44    coordinates: [  0.697512195000000,  0.942521710000000,  0.805763850000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 45    coordinates: [  0.109188375000000,  0.078342850000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.609188375000000,  0.078342850000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 47    coordinates: [  0.109188375000000,  0.578342850000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 48    coordinates: [  0.609188375000000,  0.578342850000000,  0.860902820000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 49    coordinates: [  0.302487805000000,  0.057478290000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 50    coordinates: [  0.802487805000000,  0.057478290000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 51    coordinates: [  0.302487805000000,  0.557478290000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 52    coordinates: [  0.802487805000000,  0.557478290000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 53    coordinates: [  0.254990485000000,  0.197512195000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 54    coordinates: [  0.754990485000000,  0.197512195000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 55    coordinates: [  0.254990485000000,  0.697512195000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 56    coordinates: [  0.754990485000000,  0.697512195000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 57    coordinates: [  0.390811625000000,  0.421657150000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 58    coordinates: [  0.890811625000000,  0.421657150000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 59    coordinates: [  0.390811625000000,  0.921657150000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 60    coordinates: [  0.890811625000000,  0.921657150000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 61    coordinates: [  0.078342850000000,  0.469154470000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 62    coordinates: [  0.578342850000000,  0.469154470000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 63    coordinates: [  0.078342850000000,  0.969154470000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 64    coordinates: [  0.578342850000000,  0.969154470000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 65    coordinates: [  0.030845530000000,  0.109188375000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 66    coordinates: [  0.530845530000000,  0.109188375000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 67    coordinates: [  0.030845530000000,  0.609188375000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 68    coordinates: [  0.530845530000000,  0.609188375000000,  0.139097180000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 69    coordinates: [  0.442521710000000,  0.245009515000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 70    coordinates: [  0.942521710000000,  0.245009515000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 71    coordinates: [  0.442521710000000,  0.745009515000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 72    coordinates: [  0.942521710000000,  0.745009515000000,  0.194236150000000 ]    mass: 18.998403    reduced_to: 21  - symbol: Sb # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 77    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 78    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 79    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 80    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 81    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 82    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 83    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 84    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Cs # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 89    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 90    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 91    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 92    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 93    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 94    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 95    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 85  - symbol: Cs # 96    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 132.905452    reduced_to: 85displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000001010219,  0.0000000000000000 ]  forces:  - [  -0.0334454000000000,  0.0313510000000000,  0.0239050100000000 ]  - [   0.0007389300000000, -0.0002992800000000,  0.0004040600000000 ]  - [   0.0005048300000000, -0.0006085000000000,  0.0003505800000000 ]  - [   0.0004579300000000, -0.0000781300000000,  0.0004748400000000 ]  - [   0.0041888400000000, -0.0107211400000000, -0.0008353400000000 ]  - [  -0.0000749300000000, -0.0002435000000000,  0.0005313000000000 ]  - [  -0.0004823300000000, -0.0004608200000000,  0.0004422800000000 ]  - 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