# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a4d2984c-d9d9-4f0d-8b63-eaf6cf73db54/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 LuSF / R-3m (166) / materials id 555850](https://mdr.nims.go.jp/datasets/0ef70ac3-a2ce-4ee0-a108-9b594cb8b21e)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  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:  - [     1.924317663333335,     1.111005316666666,     8.235688783333325 ] # a  - [    -1.924317656666665,     1.111005316666666,     8.235688783333325 ] # b  - [    -0.000000006666665,    -2.222010633333334,     8.235688783333325 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 174.966800  - symbol: S  # 3    coordinates: [  0.608443600000000,  0.608443610000001,  0.608443600000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.391556390000000,  0.391556400000000,  0.391556390000000 ]    mass: 32.065000  - symbol: F  # 5    coordinates: [  0.818065990000000,  0.818065980000000,  0.818065990000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.181934020000000,  0.181934020000001,  0.181934020000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.259832360526172,     0.150014282830443,     0.040474250800723 ] # a*  - [    -0.259832360526172,     0.150014284389585,     0.040474250800723 ] # b*  - [    -0.000000000000000,    -0.300028567220028,     0.040474250800723 ] # c*unit_cell:  lattice:  - [     3.848635320000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.924317650000000,     3.333015950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.707066350000002 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 2  - symbol: S  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.275110270000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.058223060000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.608443610000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.391556390000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.941776940000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.724889730000000 ]    mass: 32.065000    reduced_to: 8  - symbol: F  # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.151399320000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.181934020000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.484732650000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.515267350000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.818065980000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.848600680000000 ]    mass: 18.998403    reduced_to: 14supercell:  lattice:  - [     7.697270640000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.848635300000000,     6.666031900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.707066350000002 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 5  - symbol: S  # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.275110270000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.275110270000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.275110270000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.275110270000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.166666665000000,  0.333333335000000,  0.058223060000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.666666665000000,  0.333333335000000,  0.058223060000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.166666665000000,  0.833333335000000,  0.058223060000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 32    coordinates: [  0.666666665000000,  0.833333335000000,  0.058223060000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.608443610000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.608443610000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.608443610000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.608443610000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.391556390000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.391556390000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.391556390000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.391556390000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 41    coordinates: [  0.333333335000000,  0.166666665000000,  0.941776940000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 42    coordinates: [  0.833333335000000,  0.166666665000000,  0.941776940000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 43    coordinates: [  0.333333335000000,  0.666666665000000,  0.941776940000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 44    coordinates: [  0.833333335000000,  0.666666665000000,  0.941776940000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 45    coordinates: [  0.333333335000000,  0.166666665000000,  0.724889730000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 46    coordinates: [  0.833333335000000,  0.166666665000000,  0.724889730000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 47    coordinates: [  0.333333335000000,  0.666666665000000,  0.724889730000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 48    coordinates: [  0.833333335000000,  0.666666665000000,  0.724889730000000 ]    mass: 32.065000    reduced_to: 29  - symbol: F  # 49    coordinates: [  0.333333335000000,  0.166666665000000,  0.151399320000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.833333335000000,  0.166666665000000,  0.151399320000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.333333335000000,  0.666666665000000,  0.151399320000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.833333335000000,  0.666666665000000,  0.151399320000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.181934020000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.181934020000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.181934020000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.181934020000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 57    coordinates: [  0.166666665000000,  0.333333335000000,  0.484732650000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 58    coordinates: [  0.666666665000000,  0.333333335000000,  0.484732650000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 59    coordinates: [  0.166666665000000,  0.833333335000000,  0.484732650000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 60    coordinates: [  0.666666665000000,  0.833333335000000,  0.484732650000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 61    coordinates: [  0.333333335000000,  0.166666665000000,  0.515267350000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 62    coordinates: [  0.833333335000000,  0.166666665000000,  0.515267350000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 63    coordinates: [  0.333333335000000,  0.666666665000000,  0.515267350000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 64    coordinates: [  0.833333335000000,  0.666666665000000,  0.515267350000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.818065980000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.818065980000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.818065980000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.818065980000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 69    coordinates: [  0.166666665000000,  0.333333335000000,  0.848600680000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 70    coordinates: [  0.666666665000000,  0.333333335000000,  0.848600680000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 71    coordinates: [  0.166666665000000,  0.833333335000000,  0.848600680000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 72    coordinates: [  0.666666665000000,  0.833333335000000,  0.848600680000000 ]    mass: 18.998403    reduced_to: 53born_effective_charge:- # 1 (Lu)  - [  4.239351010000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.239351010000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.172258600000000 ]- # 2 (Lu)  - [  3.653782500000001, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.653782500000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  5.454310030000000 ]- # 3 (S)  - [ -2.310909510000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.310909510000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.590214270000000 ]- # 4 (S)  - [ -2.310909510000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.310909510000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -2.590214270000000 ]- # 5 (F)  - [ -1.635657240000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.635657240000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.223070040000000 ]- # 6 (F)  - [ -1.635657240000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.635657240000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.223070040000000 ]dielectric_constant:  - [  5.171164820000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  5.171164820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.084013560000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0992082000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0362868500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0022545000000000, -0.0196407100000000, -0.0095860000000000 ]  - [   0.0022545000000000,  0.0196407100000000,  0.0095860000000000 ]  - [   0.0000964000000000,  0.0000126400000000, -0.0000221900000000 ]  - [   0.0000932600000000, -0.0000167300000000,  0.0000123800000000 ]  - [  -0.0000185500000000,  0.0000816000000000,  0.0081296900000000 ]  - [  -0.0000739900000000, -0.0000833400000000, -0.0080940300000000 ]  - [   0.0000166300000000,  0.0003910200000000,  0.0002146000000000 ]  - [   0.0000272900000000, -0.0003866500000000, -0.0002232200000000 ]  - [   0.0006679500000000,  0.0000012000000000, -0.0000065800000000 ]  - [  -0.0006565300000000,  0.0000003500000000, -0.0000019800000000 ]  - [   0.0000699000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000749300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000005300000000,  0.0000386600000000,  0.0000172700000000 ]  - [   0.0000005300000000, -0.0000386600000000, -0.0000172700000000 ]  - [  -0.0006565300000000, -0.0000003500000000,  0.0000019800000000 ]  - [   0.0006679500000000, -0.0000012000000000,  0.0000065800000000 ]  - [   0.0000166300000000, -0.0003910200000000, -0.0002146000000000 ]  - [   0.0000272900000000,  0.0003866500000000,  0.0002232200000000 ]  - [  -0.0000185500000000, -0.0000816000000000, -0.0081296900000000 ]  - [  -0.0000739900000000,  0.0000833400000000,  0.0080940300000000 ]  - [   0.0000932600000000,  0.0000167300000000, -0.0000123800000000 ]  - [   0.0000964000000000, -0.0000126400000000,  0.0000221900000000 ]  - [   0.0000257600000000,  0.0000003400000000,  0.0005533500000000 ]  - [  -0.0000171600000000, -0.0000018900000000,  0.0005459100000000 ]  - [  -0.0000101500000000,  0.0000201500000000, -0.0010637800000000 ]  - [  -0.0000113100000000, -0.0000197300000000,  0.0021540900000000 ]  - [   0.0029801500000000, -0.0000821400000000, -0.0006056600000000 ]  - [  -0.0008189300000000, -0.0000037700000000, -0.0005488500000000 ]  - [   0.0137512000000000, -0.0062437900000000,  0.0110700000000000 ]  - [   0.0131435900000000,  0.0058448500000000, -0.0116573300000000 ]  - [   0.0001377900000000,  0.0000006200000000,  0.0005478100000000 ]  - [  -0.0001544500000000,  0.0000014500000000,  0.0005467800000000 ]  - [  -0.0000030600000000,  0.0000820200000000,  0.0005497000000000 ]  - [  -0.0000050300000000, -0.0000889300000000,  0.0005408100000000 ]  - [   0.0001377900000000, -0.0000006200000000, -0.0005478100000000 ]  - [  -0.0001544500000000, -0.0000014500000000, -0.0005467800000000 ]  - [  -0.0000050300000000,  0.0000889300000000, -0.0005408100000000 ]  - [  -0.0000030600000000, -0.0000820200000000, -0.0005497000000000 ]  - [   0.0137512000000000,  0.0062437900000000, -0.0110700000000000 ]  - [   0.0131435900000000, -0.0058448500000000,  0.0116573300000000 ]  - 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