# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81f3e7b6-6754-45fb-bf50-078e97939ee5/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 Li7NbO6 / R3 (146) / materials id 37399](https://mdr.nims.go.jp/datasets/6ba1329e-8aa2-4894-8721-8f02816c0c48)

## 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:  - [     2.766285933333336,     1.597115923333332,     4.863975339999995 ] # a  - [    -2.766285926666664,     1.597115933333332,     4.863975339999995 ] # b  - [    -0.000000006666664,    -3.194231856666668,     4.863975339999995 ] # c  points:  - symbol: Li # 1    coordinates: [  0.495330970000000,  0.122338480000001,  0.726427300000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.232188510000000,  0.490338150000002,  0.930711210000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.930711210000000,  0.232188510000002,  0.490338150000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.653502570000000,  0.653502570000002,  0.653502570000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.122338480000000,  0.726427300000001,  0.495330970000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.726427300000000,  0.495330970000001,  0.122338480000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.490338150000000,  0.930711210000001,  0.232188510000000 ]    mass: 6.941000  - symbol: Nb # 8    coordinates: [  0.000598280000000,  0.000598270000001,  0.000598280000000 ]    mass: 92.906380  - symbol: O  # 9    coordinates: [  0.638189670000000,  0.233435780000002,  0.882733690000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.070651840000000,  0.378655390000001,  0.795817210000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.795817210000000,  0.070651840000001,  0.378655390000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.233435770000000,  0.882733700000002,  0.638189670000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.882733690000000,  0.638189680000002,  0.233435770000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.378655390000000,  0.795817210000001,  0.070651840000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.180747765478377,     0.104354770438048,     0.068531049200042 ] # a*  - [    -0.180747765101139,     0.104354771192523,     0.068531049200043 ] # b*  - [    -0.000000000377238,    -0.208709541630571,     0.068531049200042 ] # c*unit_cell:  lattice:  - [     5.532571860000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -2.766285920000000,     4.791347790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.591926020000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.047298720000000,  0.721604950000000,  0.448032250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.681109220000000,  0.620368080000000,  0.551079290000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.379631920000000,  0.060741140000000,  0.551079290000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.653502570000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.674306230000000,  0.952701280000000,  0.448032250000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.278395050000000,  0.325693770000000,  0.448032250000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.939258860000000,  0.318890780000000,  0.551079290000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.713965390000000,  0.054938280000000,  0.781365590000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.347775880000000,  0.953701410000000,  0.884412630000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 10    coordinates: [  0.046298590000000,  0.394074470000000,  0.884412630000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.986835910000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 12    coordinates: [  0.340972900000000,  0.286034610000000,  0.781365590000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 13    coordinates: [  0.945061720000000,  0.659027100000000,  0.781365590000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 14    coordinates: [  0.605925530000000,  0.652224120000000,  0.884412630000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 15    coordinates: [  0.380632050000000,  0.388271620000000,  0.114698920000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.014442550000000,  0.287034750000000,  0.217745960000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 17    coordinates: [  0.712965250000000,  0.727407810000000,  0.217745960000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.320169240000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 19    coordinates: [  0.007639570000000,  0.619367950000000,  0.114698920000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 20    coordinates: [  0.611728380000000,  0.992360430000000,  0.114698920000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 21    coordinates: [  0.272592190000000,  0.985557450000000,  0.217745960000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Nb # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.333931610000000 ]    mass: 92.906380    reduced_to: 22  - symbol: Nb # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.667264940000000 ]    mass: 92.906380    reduced_to: 22  - symbol: Nb # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000598270000000 ]    mass: 92.906380    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.053403290000000,  0.702052690000000,  0.584786380000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.655610360000000,  0.619224270000000,  0.415041480000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.380775730000000,  0.036386090000000,  0.415041480000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.648649390000000,  0.946596710000000,  0.584786380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.297947310000000,  0.351350610000000,  0.584786380000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.963613910000000,  0.344389640000000,  0.415041480000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.720069960000000,  0.035386020000000,  0.918119710000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.322277020000000,  0.952557600000000,  0.748374810000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.047442400000000,  0.369719420000000,  0.748374810000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.315316060000000,  0.279930040000000,  0.918119710000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.964613980000000,  0.684683940000000,  0.918119710000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.630280580000000,  0.677722980000000,  0.748374810000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.386736630000000,  0.368719350000000,  0.251453040000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.988943690000000,  0.285890940000000,  0.081708140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.714109060000000,  0.703052760000000,  0.081708140000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.981982730000000,  0.613263370000000,  0.251453040000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.631280650000000,  0.018017270000000,  0.251453040000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.296947240000000,  0.011056310000000,  0.081708140000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [     5.532571860000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -2.766285920000000,     4.791347790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.591926020000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.047298720000000,  0.721604950000000,  0.448032250000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.681109220000000,  0.620368080000000,  0.551079290000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.379631920000000,  0.060741140000000,  0.551079290000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.653502570000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.674306230000000,  0.952701280000000,  0.448032250000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.278395050000000,  0.325693770000000,  0.448032250000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.939258860000000,  0.318890780000000,  0.551079290000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.713965390000000,  0.054938280000000,  0.781365590000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.347775880000000,  0.953701410000000,  0.884412630000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 10    coordinates: [  0.046298590000000,  0.394074470000000,  0.884412630000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.986835910000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 12    coordinates: [  0.340972900000000,  0.286034610000000,  0.781365590000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 13    coordinates: [  0.945061720000000,  0.659027100000000,  0.781365590000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 14    coordinates: [  0.605925530000000,  0.652224120000000,  0.884412630000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 15    coordinates: [  0.380632050000000,  0.388271620000000,  0.114698920000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.014442550000000,  0.287034750000000,  0.217745960000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 17    coordinates: [  0.712965250000000,  0.727407810000000,  0.217745960000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.320169240000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 19    coordinates: [  0.007639570000000,  0.619367950000000,  0.114698920000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 20    coordinates: [  0.611728380000000,  0.992360430000000,  0.114698920000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 21    coordinates: [  0.272592190000000,  0.985557450000000,  0.217745960000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Nb # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.333931610000000 ]    mass: 92.906380    reduced_to: 22  - symbol: Nb # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.667264940000000 ]    mass: 92.906380    reduced_to: 22  - symbol: Nb # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000598270000000 ]    mass: 92.906380    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.053403290000000,  0.702052690000000,  0.584786380000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.655610360000000,  0.619224270000000,  0.415041480000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.380775730000000,  0.036386090000000,  0.415041480000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.648649390000000,  0.946596710000000,  0.584786380000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.297947310000000,  0.351350610000000,  0.584786380000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.963613910000000,  0.344389640000000,  0.415041480000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.720069960000000,  0.035386020000000,  0.918119710000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.322277020000000,  0.952557600000000,  0.748374810000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.047442400000000,  0.369719420000000,  0.748374810000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.315316060000000,  0.279930040000000,  0.918119710000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.964613980000000,  0.684683940000000,  0.918119710000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.630280580000000,  0.677722980000000,  0.748374810000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.386736630000000,  0.368719350000000,  0.251453040000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.988943690000000,  0.285890940000000,  0.081708140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.714109060000000,  0.703052760000000,  0.081708140000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.981982730000000,  0.613263370000000,  0.251453040000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.631280650000000,  0.018017270000000,  0.251453040000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.296947240000000,  0.011056310000000,  0.081708140000000 ]    mass: 15.999400    reduced_to: 30displacements:- atom:    1  displacement:    [   0.0100000000000000, -0.0000000000180748,  0.0000000000000000 ]  forces:  - [  -0.0500630600000000, -0.0196049300000000,  0.0068877900000000 ]  - [   0.0075571900000000,  0.0030645700000000, -0.0089425400000000 ]  - [  -0.0005027000000000,  0.0045357200000000,  0.0037312900000000 ]  - [  -0.0000422000000000, -0.0001305600000000, -0.0004798200000000 ]  - [   0.0077924600000000, -0.0004429700000000, -0.0001747900000000 ]  - [   0.0016398900000000, -0.0030848400000000, -0.0002304400000000 ]  - [  -0.0013453300000000, -0.0022803100000000,  0.0012405900000000 ]  - [   0.0000255800000000, -0.0000371200000000,  0.0000629600000000 ]  - [  -0.0000727000000000,  0.0000014600000000, -0.0000611000000000 ]  - [  -0.0000024600000000, -0.0000738100000000, -0.0000494400000000 ]  - [   0.0000054800000000,  0.0000075600000000,  0.0000281900000000 ]  - [  -0.0000188900000000,  0.0000073500000000,  0.0000679000000000 ]  - [   0.0000120500000000,  0.0000598900000000,  0.0001748000000000 ]  - [   0.0000536100000000,  0.0000258000000000, -0.0000618700000000 ]  - [   0.0000242800000000, -0.0000554700000000,  0.0000700400000000 ]  - [   0.0000227100000000, -0.0000488000000000, -0.0001795500000000 ]  - [   0.0001534000000000, -0.0000767800000000,  0.0006929900000000 ]  - [   0.0048060800000000, -0.0011405500000000, -0.0060536600000000 ]  - [   0.0000098600000000, -0.0000334300000000,  0.0000775500000000 ]  - [   0.0000096000000000,  0.0000393400000000,  0.0000244400000000 ]  - [  -0.0001948200000000,  0.0000307100000000, -0.0004067700000000 ]  - [  -0.0038325900000000,  0.0219647500000000,  0.0062028500000000 ]  - [   0.0011485500000000, -0.0001914800000000,  0.0015336800000000 ]  - [   0.0000199900000000,  0.0000121400000000,  0.0003531900000000 ]  - [   0.0061787500000000,  0.0005372700000000,  0.0002697700000000 ]  - [   0.0076470300000000, -0.0057686700000000, -0.0042332100000000 ]  - [   0.0126591600000000,  0.0076897700000000, -0.0014963900000000 ]  - [  -0.0022198400000000,  0.0002598200000000,  0.0002552400000000 ]  - [  -0.0008108700000000,  0.0001959200000000, -0.0000354000000000 ]  - [   0.0084547100000000, -0.0031174500000000,  0.0009130200000000 ]  - [  -0.0000257200000000,  0.0000056500000000,  0.0000075500000000 ]  - [  -0.0001482300000000, -0.0002224400000000, -0.0000699100000000 ]  - [  -0.0000263600000000,  0.0001755500000000, -0.0001529300000000 ]  - [   0.0000107900000000,  0.0000549400000000,  0.0000088300000000 ]  - [   0.0000288900000000, -0.0000168000000000,  0.0000225600000000 ]  - [   0.0001795800000000,  0.0001148600000000,  0.0000054300000000 ]  - [   0.0001498800000000, -0.0009892200000000, -0.0003427100000000 ]  - [   0.0000308500000000, -0.0002177700000000, -0.0001556100000000 ]  - [   0.0001276300000000,  0.0001102400000000, -0.0001111600000000 ]  - [   0.0014340000000000, -0.0008097300000000,  0.0002319100000000 ]  - [  -0.0007119600000000, -0.0005371600000000,  0.0005352700000000 ]  - [  -0.0001642600000000, -0.0000130000000000, -0.0001605400000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000180748,  0.0000000000000000 ]  forces:  - [   0.0510823400000000,  0.0194381800000000, -0.0063290300000000 ]  - [  -0.0077553100000000, -0.0031163100000000,  0.0089035500000000 ]  - [   0.0004597700000000, -0.0046837900000000, -0.0039142000000000 ]  - [   0.0000508300000000,  0.0001395400000000,  0.0004997500000000 ]  - 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