# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7de7f951-3b6b-4f81-8947-6777c6c0ae62/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 Lu(HO)3 / R-3 (148) / materials id 625392](https://mdr.nims.go.jp/datasets/d277e282-59e8-4b84-9ee3-11953925f678)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.655665510000006,     3.265300003333330,     2.325119479999997 ] # a  - [    -5.655665509999994,     3.265300003333330,     2.325119479999997 ] # b  - [     0.000000000000006,    -6.530600006666670,     2.325119479999997 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.500000000000000,  0.999999990000002,  1.000000000000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.000000000000000,  0.499999990000003,  1.000000000000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  1.000000000000000,  0.000000010000000,  0.500000000000000 ]    mass: 174.966800  - symbol: H  # 5    coordinates: [  0.371942230000000,  0.540545830000002,  0.828782200000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.628057770000000,  0.459454170000001,  0.171217800000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.716180890000000,  0.681791290000001,  0.036251500000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.283819110000000,  0.318208710000001,  0.963748500000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.318208710000000,  0.963748500000001,  0.283819110000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.681791290000000,  0.036251500000001,  0.716180890000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.459454170000000,  0.171217800000001,  0.628057770000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.540545830000000,  0.828782200000002,  0.371942230000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.171217800000000,  0.628057770000001,  0.459454170000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.828782200000000,  0.371942230000002,  0.540545830000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.963748500000000,  0.283819110000001,  0.318208710000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.036251500000000,  0.716180890000001,  0.681791290000000 ]    mass: 1.007940  - symbol: O  # 17    coordinates: [  0.501833230000000,  0.667371300000002,  0.833332340000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.498166770000000,  0.332628700000001,  0.166667660000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.841411480000000,  0.678300070000002,  0.161383120000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.158588520000000,  0.321699930000001,  0.838616880000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.321699920000000,  0.838616890000001,  0.158588520000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.678300080000000,  0.161383110000002,  0.841411480000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.332628690000000,  0.166667670000001,  0.498166770000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.667371310000000,  0.833332330000002,  0.501833230000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.166667660000000,  0.498166780000001,  0.332628690000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.833332340000000,  0.501833220000002,  0.667371310000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.838616880000000,  0.158588530000001,  0.321699920000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.161383120000000,  0.841411470000002,  0.678300080000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.088406925606886,     0.051041762317866,     0.143361808371815 ] # a*  - [    -0.088406925606886,     0.051041762317866,     0.143361808371815 ] # b*  - [    -0.000000000000000,    -0.102083524635732,     0.143361808371815 ] # c*unit_cell:  lattice:  - [    11.311331020000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.655665510000000,     9.795900010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.975358440000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 7    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 12    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.791518810000000,  0.751641220000000,  0.580423420000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.208481190000000,  0.248358780000000,  0.419576580000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.238106330000000,  0.441823060000000,  0.478074560000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.761893670000000,  0.558176940000000,  0.521925440000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.796283270000000,  0.238106330000000,  0.521925440000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.203716730000000,  0.761893670000000,  0.478074560000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.039877590000000,  0.791518810000000,  0.419576580000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.960122410000000,  0.208481190000000,  0.580423420000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.751641220000000,  0.960122410000000,  0.419576580000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.248358780000000,  0.039877590000000,  0.580423420000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.441823060000000,  0.203716730000000,  0.521925440000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.558176940000000,  0.796283270000000,  0.478074560000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.458185470000000,  0.084974550000000,  0.913756750000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.875147860000000,  0.581692120000000,  0.752909910000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.904773000000000,  0.775156390000000,  0.811407890000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.428560340000000,  0.891510270000000,  0.855258770000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 29    coordinates: [  0.462949930000000,  0.571439660000000,  0.855258770000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.870383400000000,  0.095227000000000,  0.811407890000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.706544260000000,  0.124852140000000,  0.752909910000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.626789080000000,  0.541814530000000,  0.913756750000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.418307880000000,  0.293455740000000,  0.752909910000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.915025450000000,  0.373210920000000,  0.913756750000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.108489730000000,  0.537050070000000,  0.855258770000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 36    coordinates: [  0.224843610000000,  0.129616600000000,  0.811407890000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 37    coordinates: [  0.124852140000000,  0.418307880000000,  0.247090090000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 38    coordinates: [  0.541814530000000,  0.915025450000000,  0.086243250000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 39    coordinates: [  0.571439660000000,  0.108489730000000,  0.144741230000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 40    coordinates: [  0.095227000000000,  0.224843610000000,  0.188592110000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 41    coordinates: [  0.129616600000000,  0.904773000000000,  0.188592110000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 42    coordinates: [  0.537050070000000,  0.428560340000000,  0.144741230000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 43    coordinates: [  0.373210920000000,  0.458185470000000,  0.086243250000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 44    coordinates: [  0.293455740000000,  0.875147860000000,  0.247090090000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 45    coordinates: [  0.084974550000000,  0.626789080000000,  0.086243250000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 46    coordinates: [  0.581692120000000,  0.706544260000000,  0.247090090000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 47    coordinates: [  0.775156390000000,  0.870383400000000,  0.188592110000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 48    coordinates: [  0.891510270000000,  0.462949930000000,  0.144741230000000 ]    mass: 1.007940    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.834320940000000,  0.834179950000000,  0.667512290000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.165679060000000,  0.165820050000000,  0.332487710000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.281046590000000,  0.398981770000000,  0.560364890000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.718953410000000,  0.601018230000000,  0.439635110000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.882064810000000,  0.281046590000000,  0.439635110000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.117935190000000,  0.718953410000000,  0.560364890000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.000140980000000,  0.834320940000000,  0.332487710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.999859020000000,  0.165679060000000,  0.667512290000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.834179950000000,  0.999859020000000,  0.332487710000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.165820050000000,  0.000140980000000,  0.667512290000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.398981770000000,  0.117935190000000,  0.439635110000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.601018230000000,  0.882064810000000,  0.560364890000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.500987610000000,  0.167513290000000,  0.000845620000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.832345730000000,  0.499153380000000,  0.665821050000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 63    coordinates: [  0.947713260000000,  0.732315110000000,  0.893698230000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 64    coordinates: [  0.385620080000000,  0.934351560000000,  0.772968440000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 65    coordinates: [  0.548731470000000,  0.614379920000000,  0.772968440000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 66    coordinates: [  0.784601860000000,  0.052286740000000,  0.893698230000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 67    coordinates: [  0.666807650000000,  0.167654270000000,  0.665821050000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.666525690000000,  0.499012390000000,  0.000845620000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 69    coordinates: [  0.500846620000000,  0.333192350000000,  0.665821050000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 70    coordinates: [  0.832486710000000,  0.333474310000000,  0.000845620000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 71    coordinates: [  0.065648440000000,  0.451268530000000,  0.772968440000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 72    coordinates: [  0.267684890000000,  0.215398140000000,  0.893698230000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 73    coordinates: [  0.167654270000000,  0.500846620000000,  0.334178950000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.499012390000000,  0.832486710000000,  0.999154380000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.614379920000000,  0.065648440000000,  0.227031560000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.052286740000000,  0.267684890000000,  0.106301770000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.215398140000000,  0.947713260000000,  0.106301770000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.451268530000000,  0.385620080000000,  0.227031560000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.333474310000000,  0.500987610000000,  0.999154380000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.333192350000000,  0.832345730000000,  0.334178950000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.167513290000000,  0.666525690000000,  0.999154380000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.499153380000000,  0.666807650000000,  0.334178950000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.732315110000000,  0.784601860000000,  0.106301770000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.934351560000000,  0.548731470000000,  0.227031560000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [    11.311331020000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.655665510000000,     9.795900010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.975358440000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 7    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 12    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.791518810000000,  0.751641220000000,  0.580423420000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.208481190000000,  0.248358780000000,  0.419576580000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.238106330000000,  0.441823060000000,  0.478074560000000 ]    mass: 1.007940    reduced_to: 15  - 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