# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e1988b4-0838-4562-8182-a0a8517c47c6/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 Rb2Zr3OF12 / R-3m (166) / materials id 17085](https://mdr.nims.go.jp/datasets/2b4a4427-a596-400a-bd76-0ef0845545ea)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.863208236666671,     2.230424316666664,     9.953152166666657 ] # a  - [    -3.863208233333329,     2.230424316666664,     9.953152166666657 ] # b  - [    -0.000000003333330,    -4.460848633333335,     9.953152166666657 ] # c  points:  - symbol: O  # 1    coordinates: [  0.712305700000000,  0.712305710000001,  0.712305700000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.287694300000000,  0.287694290000002,  0.287694300000000 ]    mass: 15.999400  - symbol: F  # 3    coordinates: [  0.293178770000000,  0.629383370000001,  0.293178770000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.293178770000000,  0.293178770000001,  0.629383370000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.629383370000000,  0.293178770000001,  0.293178770000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.706821230000000,  0.370616630000002,  0.706821230000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.706821230000000,  0.706821230000002,  0.370616630000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.370616630000000,  0.706821230000002,  0.706821230000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.910403680000000,  0.910403680000001,  0.401905010000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.401905010000000,  0.910403680000001,  0.910403680000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.351487250000000,  0.000000000000002,  0.648512760000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.000000000000000,  0.648512750000001,  0.351487240000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.648512760000000,  0.351487250000002,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.648512760000000,  0.000000000000002,  0.351487250000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.000000000000000,  0.351487240000001,  0.648512750000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.351487250000000,  0.648512760000002,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.350996020000000,  0.918114010000001,  0.350996020000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.918114010000000,  0.350996020000002,  0.350996020000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.350996020000000,  0.350996020000001,  0.918114010000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.649003980000000,  0.649003980000001,  0.081885990000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.649003980000000,  0.081885990000001,  0.649003980000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.081885990000000,  0.649003980000001,  0.649003980000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.089596320000000,  0.089596320000002,  0.598094990000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.089596320000000,  0.598094990000002,  0.089596320000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.598094990000000,  0.089596320000002,  0.089596320000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.910403680000000,  0.401905010000001,  0.910403680000000 ]    mass: 18.998403  - symbol: Rb # 27    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 28    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 29    coordinates: [  0.862427330000000,  0.862427340000002,  0.862427330000000 ]    mass: 85.467800  - symbol: Rb # 30    coordinates: [  0.137572670000000,  0.137572660000001,  0.137572670000000 ]    mass: 85.467800  - symbol: Zr # 31    coordinates: [  0.971119500000000,  0.424263880000002,  0.424263890000000 ]    mass: 91.224000  - symbol: Zr # 32    coordinates: [  0.424263890000000,  0.971119490000002,  0.424263890000000 ]    mass: 91.224000  - symbol: Zr # 33    coordinates: [  0.424263890000000,  0.424263880000002,  0.971119500000000 ]    mass: 91.224000  - symbol: Zr # 34    coordinates: [  0.575736110000000,  0.575736120000001,  0.028880500000000 ]    mass: 91.224000  - symbol: Zr # 35    coordinates: [  0.575736110000000,  0.028880510000001,  0.575736110000000 ]    mass: 91.224000  - symbol: Zr # 36    coordinates: [  0.028880500000000,  0.575736120000001,  0.575736110000000 ]    mass: 91.224000  reciprocal_lattice: # without 2pi  - [     0.129426106382277,     0.074724197187752,     0.033490227794334 ] # a*  - [    -0.129426106382277,     0.074724197381177,     0.033490227794334 ] # b*  - [    -0.000000000000000,    -0.149448394568929,     0.033490227794334 ] # c*unit_cell:  lattice:  - [     7.726416470000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.863208230000000,     6.691272950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    29.859456500000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.378972370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.621027630000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.712305710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.954360960000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.045639040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.287694290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.887931800000000,  0.112068200000000,  0.405246970000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.887931800000000,  0.775863600000000,  0.405246970000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.224136400000000,  0.112068200000000,  0.405246970000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.112068200000000,  0.887931800000000,  0.594753030000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.112068200000000,  0.224136400000000,  0.594753030000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.775863600000000,  0.887931800000000,  0.594753030000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.502832890000000,  0.005665780000000,  0.407570790000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.994334220000000,  0.497167110000000,  0.407570790000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.684820580000000,  0.018153910000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.666666670000000,  0.981846090000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.981846090000000,  0.666666670000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.981846090000000,  0.315179420000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.666666670000000,  0.684820580000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.684820580000000,  0.666666670000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.810960670000000,  0.189039330000000,  0.540035350000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.378078660000000,  0.189039330000000,  0.540035350000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.810960670000000,  0.621921340000000,  0.540035350000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.189039330000000,  0.378078660000000,  0.459964650000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.189039330000000,  0.810960670000000,  0.459964650000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.621921340000000,  0.810960670000000,  0.459964650000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.497167110000000,  0.994334220000000,  0.592429210000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.497167110000000,  0.502832890000000,  0.592429210000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.005665780000000,  0.502832890000000,  0.592429210000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.502832890000000,  0.497167110000000,  0.407570790000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.554598470000000,  0.445401530000000,  0.738580310000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.554598470000000,  0.109196940000000,  0.738580310000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 33    coordinates: [  0.890803060000000,  0.445401530000000,  0.738580310000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.778734860000000,  0.221265140000000,  0.928086360000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 35    coordinates: [  0.778734860000000,  0.557469730000000,  0.928086360000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.442530270000000,  0.221265140000000,  0.928086360000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 37    coordinates: [  0.169499560000000,  0.338999110000000,  0.740904130000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.661000890000000,  0.830500440000000,  0.740904130000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 39    coordinates: [  0.351487250000000,  0.351487250000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 40    coordinates: [  0.333333330000000,  0.315179420000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 41    coordinates: [  0.648512750000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.648512750000000,  0.648512750000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 43    coordinates: [  0.333333330000000,  0.018153910000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 44    coordinates: [  0.351487250000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 45    coordinates: [  0.477627340000000,  0.522372660000000,  0.873368680000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.044745330000000,  0.522372660000000,  0.873368680000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 47    coordinates: [  0.477627340000000,  0.955254670000000,  0.873368680000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 48    coordinates: [  0.855706000000000,  0.711411990000000,  0.793297980000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 49    coordinates: [  0.855706000000000,  0.144294000000000,  0.793297980000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 50    coordinates: [  0.288588010000000,  0.144294000000000,  0.793297980000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 51    coordinates: [  0.163833780000000,  0.327667550000000,  0.925762540000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 52    coordinates: [  0.163833780000000,  0.836166220000000,  0.925762540000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 53    coordinates: [  0.672332450000000,  0.836166220000000,  0.925762540000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 54    coordinates: [  0.169499560000000,  0.830500440000000,  0.740904130000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 55    coordinates: [  0.221265140000000,  0.778734860000000,  0.071913640000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 56    coordinates: [  0.221265140000000,  0.442530270000000,  0.071913640000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 57    coordinates: [  0.557469730000000,  0.778734860000000,  0.071913640000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 58    coordinates: [  0.445401530000000,  0.554598470000000,  0.261419690000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 59    coordinates: [  0.445401530000000,  0.890803060000000,  0.261419690000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 60    coordinates: [  0.109196940000000,  0.554598470000000,  0.261419690000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 61    coordinates: [  0.836166220000000,  0.672332450000000,  0.074237460000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 62    coordinates: [  0.327667550000000,  0.163833780000000,  0.074237460000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 63    coordinates: [  0.018153910000000,  0.684820580000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 64    coordinates: [  0.000000000000000,  0.648512750000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 65    coordinates: [  0.315179420000000,  0.333333330000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 66    coordinates: [  0.315179420000000,  0.981846090000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 67    coordinates: [  0.000000000000000,  0.351487250000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 68    coordinates: [  0.018153910000000,  0.333333330000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 69    coordinates: [  0.144294000000000,  0.855706000000000,  0.206702020000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 70    coordinates: [  0.711411990000000,  0.855706000000000,  0.206702020000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 71    coordinates: [  0.144294000000000,  0.288588010000000,  0.206702020000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 72    coordinates: [  0.522372660000000,  0.044745330000000,  0.126631320000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 73    coordinates: [  0.522372660000000,  0.477627340000000,  0.126631320000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 74    coordinates: [  0.955254670000000,  0.477627340000000,  0.126631320000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 75    coordinates: [  0.830500440000000,  0.661000890000000,  0.259095870000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 76    coordinates: [  0.830500440000000,  0.169499560000000,  0.259095870000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 77    coordinates: [  0.338999110000000,  0.169499560000000,  0.259095870000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 78    coordinates: [  0.836166220000000,  0.163833780000000,  0.074237460000000 ]    mass: 18.998403    reduced_to: 30  - symbol: Rb # 79    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 79  - symbol: Rb # 80    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 80  - symbol: Rb # 81    coordinates: [  0.333333330000000,  0.666666670000000,  0.529094000000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 82    coordinates: [  0.666666670000000,  0.333333330000000,  0.470906000000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 83    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 79  - symbol: Rb # 84    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 80  - symbol: Rb # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.862427340000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 86    coordinates: [  0.333333330000000,  0.666666670000000,  0.804239330000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 87    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 79  - symbol: Rb # 88    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 80  - symbol: Rb # 89    coordinates: [  0.666666670000000,  0.333333330000000,  0.195760670000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 90    coordinates: [  0.000000000000000,  0.000000000000000,  0.137572660000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Zr # 91    coordinates: [  0.364570410000000,  0.182285200000000,  0.606549090000000 ]    mass: 91.224000    reduced_to: 91  - symbol: Zr # 92    coordinates: [  0.817714800000000,  0.182285200000000,  0.606549090000000 ]    mass: 91.224000    reduced_to: 92  - symbol: Zr # 93    coordinates: [  0.817714800000000,  0.635429590000000,  0.606549090000000 ]    mass: 91.224000    reduced_to: 93  - 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