# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c893a9b-29ed-4fee-8450-15ae76fe97eb/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 Li7BiO6 / R3 (146) / materials id 754060](https://mdr.nims.go.jp/datasets/8cea0e61-cc5d-4aff-a6f7-91855f009a38)

## 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: "R3"  number: 146  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:  - [     2.815047423333336,     1.625268389999998,     5.025576893333328 ] # a  - [    -2.815047416666664,     1.625268389999998,     5.025576893333328 ] # b  - [    -0.000000006666664,    -3.250536780000001,     5.025576893333328 ] # c  points:  - symbol: Li # 1    coordinates: [  0.502747070000000,  0.270284240000002,  0.876631400000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.771618000000000,  0.066159270000001,  0.509828100000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.066159260000000,  0.509828110000001,  0.771618000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.347998870000000,  0.347998870000001,  0.347998870000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.270284230000000,  0.876631410000002,  0.502747070000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.876631400000000,  0.502747080000002,  0.270284230000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.509828100000000,  0.771618010000001,  0.066159260000000 ]    mass: 6.941000  - symbol: Bi # 8    coordinates: [  0.998299930000000,  0.998299940000002,  0.998299930000000 ]    mass: 208.980400  - symbol: O  # 9    coordinates: [  0.368218640000000,  0.124056400000001,  0.757390650000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.923978910000000,  0.203215600000002,  0.609756080000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.203215610000000,  0.609756070000002,  0.923978910000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.757390650000000,  0.368218640000001,  0.124056400000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.124056400000000,  0.757390650000001,  0.368218640000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.609756080000000,  0.923978900000002,  0.203215610000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.177616901387757,     0.102547165194427,     0.066327377017257 ] # a*  - [    -0.177616901387757,     0.102547165922991,     0.066327377017257 ] # b*  - [     0.000000000000000,    -0.205094331117418,     0.066327377017257 ] # c*unit_cell:  lattice:  - [     5.630094840000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.815047410000000,     4.875805170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.076730680000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.952859500000000,  0.673256170000000,  0.549887570000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.322416210000000,  0.939373690000000,  0.449201790000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.616957470000000,  0.677583790000000,  0.449201790000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.347998870000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.720396660000000,  0.047140500000000,  0.549887570000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.326743830000000,  0.279603340000000,  0.549887570000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.060626310000000,  0.383042530000000,  0.449201790000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.619526170000000,  0.006589500000000,  0.883220900000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.989082880000000,  0.272707030000000,  0.782535120000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 10    coordinates: [  0.283624140000000,  0.010917120000000,  0.782535120000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.681332210000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 12    coordinates: [  0.387063330000000,  0.380473830000000,  0.883220900000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 13    coordinates: [  0.993410500000000,  0.612936670000000,  0.883220900000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 14    coordinates: [  0.727292970000000,  0.716375860000000,  0.782535120000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 15    coordinates: [  0.286192840000000,  0.339922830000000,  0.216554240000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.655749540000000,  0.606040360000000,  0.115868450000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 17    coordinates: [  0.950290810000000,  0.344250460000000,  0.115868450000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.014665540000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 19    coordinates: [  0.053730000000000,  0.713807160000000,  0.216554240000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 20    coordinates: [  0.660077170000000,  0.946270000000000,  0.216554240000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 21    coordinates: [  0.393959640000000,  0.049709190000000,  0.115868450000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Bi # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.664966600000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.998299930000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.331633260000000 ]    mass: 208.980400    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.951663410000000,  0.659164580000000,  0.416555230000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.344995380000000,  0.969227450000000,  0.578983530000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.624232080000000,  0.655004620000000,  0.578983530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.340835420000000,  0.292498830000000,  0.416555230000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.707501170000000,  0.048336590000000,  0.416555230000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.030772550000000,  0.375767920000000,  0.578983530000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.618330080000000,  0.992497910000000,  0.749888560000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.011662050000000,  0.302560780000000,  0.912316860000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.290898750000000,  0.988337950000000,  0.912316860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.007502090000000,  0.625832160000000,  0.749888560000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.374167840000000,  0.381669920000000,  0.749888560000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.697439220000000,  0.709101250000000,  0.912316860000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.284996740000000,  0.325831250000000,  0.083221890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.678328710000000,  0.635894110000000,  0.245650200000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.957565410000000,  0.321671290000000,  0.245650200000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.674168750000000,  0.959165500000000,  0.083221890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.040834500000000,  0.715003260000000,  0.083221890000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.364105890000000,  0.042434590000000,  0.245650200000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [     5.630094840000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.815047410000000,     4.875805170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.076730680000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.952859500000000,  0.673256170000000,  0.549887570000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.322416210000000,  0.939373690000000,  0.449201790000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.616957470000000,  0.677583790000000,  0.449201790000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.347998870000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.720396660000000,  0.047140500000000,  0.549887570000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.326743830000000,  0.279603340000000,  0.549887570000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.060626310000000,  0.383042530000000,  0.449201790000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.619526170000000,  0.006589500000000,  0.883220900000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.989082880000000,  0.272707030000000,  0.782535120000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 10    coordinates: [  0.283624140000000,  0.010917120000000,  0.782535120000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.681332210000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 12    coordinates: [  0.387063330000000,  0.380473830000000,  0.883220900000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 13    coordinates: [  0.993410500000000,  0.612936670000000,  0.883220900000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 14    coordinates: [  0.727292970000000,  0.716375860000000,  0.782535120000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 15    coordinates: [  0.286192840000000,  0.339922830000000,  0.216554240000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.655749540000000,  0.606040360000000,  0.115868450000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 17    coordinates: [  0.950290810000000,  0.344250460000000,  0.115868450000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.014665540000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 19    coordinates: [  0.053730000000000,  0.713807160000000,  0.216554240000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 20    coordinates: [  0.660077170000000,  0.946270000000000,  0.216554240000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 21    coordinates: [  0.393959640000000,  0.049709190000000,  0.115868450000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Bi # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.664966600000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.998299930000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.331633260000000 ]    mass: 208.980400    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.951663410000000,  0.659164580000000,  0.416555230000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.344995380000000,  0.969227450000000,  0.578983530000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.624232080000000,  0.655004620000000,  0.578983530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.340835420000000,  0.292498830000000,  0.416555230000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.707501170000000,  0.048336590000000,  0.416555230000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.030772550000000,  0.375767920000000,  0.578983530000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.618330080000000,  0.992497910000000,  0.749888560000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.011662050000000,  0.302560780000000,  0.912316860000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.290898750000000,  0.988337950000000,  0.912316860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.007502090000000,  0.625832160000000,  0.749888560000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.374167840000000,  0.381669920000000,  0.749888560000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.697439220000000,  0.709101250000000,  0.912316860000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.284996740000000,  0.325831250000000,  0.083221890000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.678328710000000,  0.635894110000000,  0.245650200000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.957565410000000,  0.321671290000000,  0.245650200000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.674168750000000,  0.959165500000000,  0.083221890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.040834500000000,  0.715003260000000,  0.083221890000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.364105890000000,  0.042434590000000,  0.245650200000000 ]    mass: 15.999400    reduced_to: 30displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0780307100000000,  0.0002392400000000, -0.0016398500000000 ]  - [   0.0024268300000000,  0.0053115400000000, -0.0060134100000000 ]  - [   0.0071735700000000, -0.0000250000000000,  0.0074467800000000 ]  - [  -0.0000005100000000, -0.0000261900000000,  0.0001163000000000 ]  - [   0.0028668900000000, -0.0030525000000000,  0.0000245800000000 ]  - [   0.0015980700000000,  0.0023547500000000,  0.0000320400000000 ]  - [   0.0022442500000000, -0.0044263500000000, -0.0044127100000000 ]  - [  -0.0000175600000000,  0.0001255200000000, -0.0000641700000000 ]  - [   0.0002232500000000, -0.0002865200000000,  0.0003830000000000 ]  - [   0.0000333800000000,  0.0003976900000000,  0.0004116900000000 ]  - [  -0.0013617900000000,  0.0024108600000000, -0.0017313700000000 ]  - [   0.0000503700000000, -0.0001124300000000, -0.0001612300000000 ]  - [   0.0000119900000000, -0.0000387800000000,  0.0003106700000000 ]  - [  -0.0005065000000000,  0.0000282200000000, -0.0008934400000000 ]  - [  -0.0000149900000000,  0.0000272500000000,  0.0000619900000000 ]  - [   0.0000422500000000, -0.0000208700000000, -0.0000439500000000 ]  - [  -0.0000187100000000, -0.0000529100000000,  0.0000136000000000 ]  - [  -0.0000095600000000,  0.0000038400000000, -0.0001629800000000 ]  - [   0.0001476300000000,  0.0000080600000000,  0.0000484900000000 ]  - [  -0.0001123300000000,  0.0000482800000000,  0.0000468200000000 ]  - [  -0.0000605900000000,  0.0000088400000000,  0.0000311700000000 ]  - [   0.0248789900000000, -0.0006957300000000,  0.0139945800000000 ]  - [   0.0000435100000000,  0.0000315100000000, -0.0005137000000000 ]  - [  -0.0000140400000000, -0.0007191900000000,  0.0003187500000000 ]  - [   0.0064561900000000,  0.0010149100000000,  0.0008746300000000 ]  - [   0.0020689300000000,  0.0008536500000000, -0.0030516400000000 ]  - [   0.0262737000000000,  0.0011360700000000, -0.0040518000000000 ]  - [  -0.0005405000000000, -0.0008369200000000, -0.0005984200000000 ]  - [  -0.0008996100000000,  0.0009093000000000, -0.0003137300000000 ]  - [   0.0048979300000000, -0.0041809300000000, -0.0017720300000000 ]  - [  -0.0009938600000000,  0.0013146700000000,  0.0004970400000000 ]  - [  -0.0000747500000000,  0.0001002700000000,  0.0000923500000000 ]  - [  -0.0000320500000000, -0.0002004100000000,  0.0000927800000000 ]  - [   0.0016854500000000,  0.0000447600000000, -0.0015251600000000 ]  - [  -0.0006987200000000, -0.0016297400000000,  0.0014708700000000 ]  - [   0.0000743900000000, -0.0000275300000000,  0.0000025700000000 ]  - [   0.0000540500000000,  0.0001113400000000,  0.0001349000000000 ]  - [   0.0002491100000000,  0.0000100300000000,  0.0005139000000000 ]  - [  -0.0000000400000000, -0.0000418300000000, -0.0001103400000000 ]  - [  -0.0000702900000000, -0.0000254400000000,  0.0001514500000000 ]  - [   0.0000362800000000, -0.0000579400000000,  0.0001573900000000 ]  - [  -0.0000798700000000, -0.0000334200000000, -0.0001684000000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0796341300000000,  0.0000766200000000,  0.0008323700000000 ]  - [  -0.0023934200000000, -0.0052808000000000,  0.0059932700000000 ]  - [  -0.0072985100000000, -0.0000878600000000, -0.0075203100000000 ]  - [   0.0000034900000000,  0.0000350400000000, -0.0003958200000000 ]  - 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