# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f4132afc-c713-42bb-8b4c-3edf5ac2da5e/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 B6O / R-3m (166) / materials id 1346](https://mdr.nims.go.jp/datasets/72abdbb0-96c6-417d-b14c-16690418e9a0)

## 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:  - [     2.684991273333335,     1.550180436666665,     4.087612306666662 ] # a  - [    -2.684991276666664,     1.550180436666665,     4.087612306666662 ] # b  - [     0.000000003333336,    -3.100360873333335,     4.087612306666662 ] # c  points:  - symbol: B  # 1    coordinates: [  0.798314930000000,  0.324421680000001,  0.798314930000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.798314930000000,  0.798314930000001,  0.324421680000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.324421680000000,  0.798314930000001,  0.798314930000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.675578320000000,  0.201685060000000,  0.201685070000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.201685070000000,  0.675578310000000,  0.201685070000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.201685070000000,  0.201685060000000,  0.675578320000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.997890990000000,  0.666806950000002,  0.997890990000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.997890990000000,  0.997891000000002,  0.666806940000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.666806940000000,  0.997891000000002,  0.997890990000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.333193060000000,  0.002109020000002,  0.002109010000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.002109010000000,  0.333193070000002,  0.002109010000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.002109010000000,  0.002109020000002,  0.333193060000000 ]    mass: 10.811000  - symbol: O  # 13    coordinates: [  0.378141670000000,  0.378141680000000,  0.378141670000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.621858320000000,  0.621858330000001,  0.621858320000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.186220344421790,     0.107514366092385,     0.081547198786364 ] # a*  - [    -0.186220344421790,     0.107514365691958,     0.081547198786364 ] # b*  - [    -0.000000000000000,    -0.215028731784344,     0.081547198786364 ] # c*unit_cell:  lattice:  - [     5.369982550000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.684991280000000,     4.650541310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.262836920000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.491297750000000,  0.508702250000000,  0.307017180000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.491297750000000,  0.982595500000000,  0.307017180000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.017404500000000,  0.508702250000000,  0.307017180000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.649262170000000,  0.824631080000000,  0.026316150000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.175368920000000,  0.824631080000000,  0.026316150000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.175368920000000,  0.350737830000000,  0.026316150000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.443694680000000,  0.556305320000000,  0.554196310000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.443694680000000,  0.887389370000000,  0.554196310000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.112610630000000,  0.556305320000000,  0.554196310000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.554056030000000,  0.777028020000000,  0.779137030000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.222971980000000,  0.777028020000000,  0.779137030000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.222971980000000,  0.445943970000000,  0.779137030000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.157964420000000,  0.842035580000000,  0.640350520000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.157964420000000,  0.315928830000000,  0.640350520000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.684071170000000,  0.842035580000000,  0.640350520000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.315928830000000,  0.157964420000000,  0.359649480000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.842035580000000,  0.157964420000000,  0.359649480000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.842035580000000,  0.684071170000000,  0.359649480000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 19    coordinates: [  0.110361350000000,  0.889638650000000,  0.887529640000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.110361350000000,  0.220722700000000,  0.887529640000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 21    coordinates: [  0.779277300000000,  0.889638650000000,  0.887529640000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.220722700000000,  0.110361350000000,  0.112470360000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 23    coordinates: [  0.889638650000000,  0.110361350000000,  0.112470360000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.889638650000000,  0.779277300000000,  0.112470360000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 25    coordinates: [  0.824631080000000,  0.175368920000000,  0.973683850000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 26    coordinates: [  0.824631080000000,  0.649262170000000,  0.973683850000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 27    coordinates: [  0.350737830000000,  0.175368920000000,  0.973683850000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 28    coordinates: [  0.982595500000000,  0.491297750000000,  0.692982820000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 29    coordinates: [  0.508702250000000,  0.491297750000000,  0.692982820000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 30    coordinates: [  0.508702250000000,  0.017404500000000,  0.692982820000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 31    coordinates: [  0.777028020000000,  0.222971980000000,  0.220862970000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 32    coordinates: [  0.777028020000000,  0.554056030000000,  0.220862970000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 33    coordinates: [  0.445943970000000,  0.222971980000000,  0.220862970000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 34    coordinates: [  0.887389370000000,  0.443694680000000,  0.445803690000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 35    coordinates: [  0.556305320000000,  0.443694680000000,  0.445803690000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 36    coordinates: [  0.556305320000000,  0.112610630000000,  0.445803690000000 ]    mass: 10.811000    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.044808340000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.288524990000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.378141670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.621858330000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.711475010000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.955191660000000 ]    mass: 15.999400    reduced_to: 38supercell:  lattice:  - [     5.369982550000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.684991280000000,     4.650541310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.262836920000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.491297750000000,  0.508702250000000,  0.307017180000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.491297750000000,  0.982595500000000,  0.307017180000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.017404500000000,  0.508702250000000,  0.307017180000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.649262170000000,  0.824631080000000,  0.026316150000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.175368920000000,  0.824631080000000,  0.026316150000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.175368920000000,  0.350737830000000,  0.026316150000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.443694680000000,  0.556305320000000,  0.554196310000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.443694680000000,  0.887389370000000,  0.554196310000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.112610630000000,  0.556305320000000,  0.554196310000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.554056030000000,  0.777028020000000,  0.779137030000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.222971980000000,  0.777028020000000,  0.779137030000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.222971980000000,  0.445943970000000,  0.779137030000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.157964420000000,  0.842035580000000,  0.640350520000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.157964420000000,  0.315928830000000,  0.640350520000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.684071170000000,  0.842035580000000,  0.640350520000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.315928830000000,  0.157964420000000,  0.359649480000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.842035580000000,  0.157964420000000,  0.359649480000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.842035580000000,  0.684071170000000,  0.359649480000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 19    coordinates: [  0.110361350000000,  0.889638650000000,  0.887529640000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.110361350000000,  0.220722700000000,  0.887529640000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 21    coordinates: [  0.779277300000000,  0.889638650000000,  0.887529640000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.220722700000000,  0.110361350000000,  0.112470360000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 23    coordinates: [  0.889638650000000,  0.110361350000000,  0.112470360000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.889638650000000,  0.779277300000000,  0.112470360000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 25    coordinates: [  0.824631080000000,  0.175368920000000,  0.973683850000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 26    coordinates: [  0.824631080000000,  0.649262170000000,  0.973683850000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 27    coordinates: [  0.350737830000000,  0.175368920000000,  0.973683850000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 28    coordinates: [  0.982595500000000,  0.491297750000000,  0.692982820000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 29    coordinates: [  0.508702250000000,  0.491297750000000,  0.692982820000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 30    coordinates: [  0.508702250000000,  0.017404500000000,  0.692982820000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 31    coordinates: [  0.777028020000000,  0.222971980000000,  0.220862970000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 32    coordinates: [  0.777028020000000,  0.554056030000000,  0.220862970000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 33    coordinates: [  0.445943970000000,  0.222971980000000,  0.220862970000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 34    coordinates: [  0.887389370000000,  0.443694680000000,  0.445803690000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 35    coordinates: [  0.556305320000000,  0.443694680000000,  0.445803690000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 36    coordinates: [  0.556305320000000,  0.112610630000000,  0.445803690000000 ]    mass: 10.811000    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.044808340000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.288524990000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.378141670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.621858330000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.711475010000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.955191660000000 ]    mass: 15.999400    reduced_to: 38displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.3289009600000000,  0.0450916900000000, -0.0180673400000000 ]  - [   0.0020771100000000, -0.0306963800000000,  0.0011259900000000 ]  - [   0.0460053500000000,  0.0053981800000000,  0.0006267000000000 ]  - [  -0.0015951000000000, -0.0001365900000000,  0.0004983100000000 ]  - [   0.0028999300000000, -0.0009448400000000,  0.0014899200000000 ]  - [  -0.0001884200000000,  0.0009458200000000,  0.0008048000000000 ]  - [  -0.0031351700000000,  0.0028644800000000, -0.0040968500000000 ]  - [  -0.0000755100000000,  0.0010586100000000,  0.0001203700000000 ]  - [  -0.0002078800000000,  0.0000814500000000, -0.0008270500000000 ]  - [  -0.0000422200000000,  0.0001491200000000, -0.0000590000000000 ]  - [   0.0000335000000000,  0.0000334900000000,  0.0003897600000000 ]  - [  -0.0000820800000000, -0.0000752400000000, -0.0003203300000000 ]  - [   0.0002574700000000, -0.0003078700000000,  0.0001075800000000 ]  - [  -0.0003832600000000, -0.0009256000000000, -0.0006846900000000 ]  - [   0.0004891700000000,  0.0006409900000000,  0.0001585200000000 ]  - [   0.0216317000000000, -0.0069868600000000,  0.0019406300000000 ]  - [  -0.0038929800000000,  0.0061917500000000, -0.0019120800000000 ]  - [   0.0606667500000000,  0.0298439400000000,  0.0213397400000000 ]  - [  -0.0000471200000000,  0.0002276800000000,  0.0003757500000000 ]  - [   0.0000525600000000,  0.0000276100000000, -0.0001616800000000 ]  - [  -0.0000618900000000, -0.0000193400000000,  0.0000104000000000 ]  - [  -0.0027843500000000,  0.0037752300000000,  0.0018446000000000 ]  - [  -0.0002832600000000,  0.0009601400000000,  0.0009019100000000 ]  - [  -0.0013291100000000,  0.0022199400000000,  0.0006302800000000 ]  - [   0.0002643700000000, -0.0003103500000000,  0.0000281400000000 ]  - [  -0.0001901400000000, -0.0010422600000000,  0.0003235600000000 ]  - [   0.0004878200000000,  0.0004172500000000, -0.0003016300000000 ]  - [  -0.0001130300000000,  0.0003357400000000, -0.0001177100000000 ]  - [   0.0017312800000000, -0.0005675000000000, -0.0003646500000000 ]  - [   0.0000120500000000, -0.0002631900000000, -0.0000255600000000 ]  - [   0.0043680900000000, -0.0061851300000000, -0.0004267300000000 ]  - [   0.0452479600000000,  0.0033360900000000, -0.0248503800000000 ]  - [   0.0203182100000000, -0.0108769000000000, -0.0013349400000000 ]  - [   0.0038074400000000, -0.0048815800000000,  0.0052413300000000 ]  - [   0.0186937100000000, -0.0082373100000000,  0.0059446100000000 ]  - [   0.0013694800000000, -0.0020900700000000,  0.0006964700000000 ]  - [  -0.0000460800000000, -0.0000612700000000, -0.0016005300000000 ]  - [   0.1125780600000000, -0.0383719000000000,  0.0148657800000000 ]  - [   0.0006256100000000,  0.0091130700000000, -0.0044799100000000 ]  - [  -0.0001502100000000,  0.0001225700000000, -0.0000382300000000 ]  - [  -0.0000131200000000, -0.0000257100000000,  0.0002912800000000 ]  - [  -0.0000957300000000,  0.0001710400000000, -0.0000871200000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.3317752100000000, -0.0519463900000000,  0.0199021500000000 ]  - [  -0.0022175800000000,  0.0303330500000000, -0.0012921100000000 ]  - [  -0.0458238700000000, -0.0050962200000000, -0.0007550000000000 ]  - [   0.0011419500000000, -0.0001132400000000, -0.0003849700000000 ]  - 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