# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/38ea126e-6cf0-4648-ada7-e986efb05cfd/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 BaPbF6 / R-3m (166) / materials id 19799](https://mdr.nims.go.jp/datasets/f12cc829-adda-41df-a00a-b54d90b394c7)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  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,   2 ]primitive_cell:  lattice:  - [     3.804464053333337,     2.196508349999998,     2.525027766666664 ] # a  - [    -3.804464056666663,     2.196508349999998,     2.525027766666664 ] # b  - [     0.000000003333337,    -4.393016700000002,     2.525027766666664 ] # c  points:  - symbol: F  # 1    coordinates: [  0.933368140000000,  0.297596010000003,  0.297596020000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.297596020000000,  0.933368130000003,  0.297596020000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.702403990000000,  0.066631860000002,  0.702403990000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.066631870000000,  0.702403980000002,  0.702403990000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.702403990000000,  0.702403980000002,  0.066631870000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.297596020000000,  0.297596010000003,  0.933368140000000 ]    mass: 18.998403  - symbol: Ba # 7    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 137.327000  - symbol: Pb # 8    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.131424556198100,     0.075878002870195,     0.132011749626568 ] # a*  - [    -0.131424556198100,     0.075878002670750,     0.132011749626569 ] # b*  - [    -0.000000000000000,    -0.151756005540946,     0.132011749626568 ] # c*unit_cell:  lattice:  - [     7.608928110000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.804464060000000,     6.589525050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.575083300000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.090514750000000,  0.545257370000000,  0.842853390000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.454742630000000,  0.545257370000000,  0.842853390000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.878590710000000,  0.121409290000000,  0.823813280000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.242818590000000,  0.121409290000000,  0.823813280000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.878590710000000,  0.757181410000000,  0.823813280000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.454742630000000,  0.909485250000000,  0.842853390000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.757181410000000,  0.878590710000000,  0.176186720000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.121409290000000,  0.878590710000000,  0.176186720000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.545257370000000,  0.454742630000000,  0.157146610000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.909485250000000,  0.454742630000000,  0.157146610000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.545257370000000,  0.090514750000000,  0.157146610000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.121409290000000,  0.242818590000000,  0.176186720000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.423848080000000,  0.211924040000000,  0.509520060000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.788075960000000,  0.211924040000000,  0.509520060000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.211924040000000,  0.788075960000000,  0.490479940000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.576151920000000,  0.788075960000000,  0.490479940000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.211924040000000,  0.423848080000000,  0.490479940000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.788075960000000,  0.576151920000000,  0.509520060000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Ba # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Pb # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 22  - symbol: Pb # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 22  - symbol: Pb # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 22supercell:  lattice:  - [     7.608928110000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.804464060000000,     6.589525050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.150166600000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.090514750000000,  0.545257370000000,  0.421426695000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.090514750000000,  0.545257370000000,  0.921426695000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.454742630000000,  0.545257370000000,  0.421426695000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.454742630000000,  0.545257370000000,  0.921426695000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.878590710000000,  0.121409290000000,  0.411906640000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.878590710000000,  0.121409290000000,  0.911906640000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 7    coordinates: [  0.242818590000000,  0.121409290000000,  0.411906640000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.242818590000000,  0.121409290000000,  0.911906640000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.878590710000000,  0.757181410000000,  0.411906640000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.878590710000000,  0.757181410000000,  0.911906640000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.454742630000000,  0.909485250000000,  0.421426695000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.454742630000000,  0.909485250000000,  0.921426695000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.757181410000000,  0.878590710000000,  0.088093360000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.757181410000000,  0.878590710000000,  0.588093360000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 15    coordinates: [  0.121409290000000,  0.878590710000000,  0.088093360000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.121409290000000,  0.878590710000000,  0.588093360000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 17    coordinates: [  0.545257370000000,  0.454742630000000,  0.078573305000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.545257370000000,  0.454742630000000,  0.578573305000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 19    coordinates: [  0.909485250000000,  0.454742630000000,  0.078573305000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.909485250000000,  0.454742630000000,  0.578573305000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 21    coordinates: [  0.545257370000000,  0.090514750000000,  0.078573305000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.545257370000000,  0.090514750000000,  0.578573305000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 23    coordinates: [  0.121409290000000,  0.242818590000000,  0.088093360000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.121409290000000,  0.242818590000000,  0.588093360000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 25    coordinates: [  0.423848080000000,  0.211924040000000,  0.254760030000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.423848080000000,  0.211924040000000,  0.754760030000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 27    coordinates: [  0.788075960000000,  0.211924040000000,  0.254760030000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 28    coordinates: [  0.788075960000000,  0.211924040000000,  0.754760030000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 29    coordinates: [  0.211924040000000,  0.788075960000000,  0.245239970000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.211924040000000,  0.788075960000000,  0.745239970000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 31    coordinates: [  0.576151920000000,  0.788075960000000,  0.245239970000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.576151920000000,  0.788075960000000,  0.745239970000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 33    coordinates: [  0.211924040000000,  0.423848080000000,  0.245239970000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.211924040000000,  0.423848080000000,  0.745239970000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 35    coordinates: [  0.788075960000000,  0.576151920000000,  0.254760030000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.788075960000000,  0.576151920000000,  0.754760030000000 ]    mass: 18.998403    reduced_to: 11  - symbol: Ba # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.416666665000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.916666665000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.083333335000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.583333335000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Pb # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.166666665000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.666666665000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.333333335000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.833333335000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 43  - symbol: Pb # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 43born_effective_charge:- # 1 (F)  - [ -1.237143200000000, -0.326693450000000,  0.238828580000000 ]  - [ -0.326693450000000, -0.859910100000000,  0.137887750000000 ]  - [  0.214073810000000,  0.123595570000000, -1.107947290000000 ]- # 2 (F)  - [ -1.237143201949982,  0.326693449981792, -0.238828584416168 ]  - [  0.326693447766564, -0.859910098050019,  0.137887741988536 ]  - [ -0.214073808374442,  0.123595573140417, -1.107947289999999 ]- # 3 (F)  - [ -1.237143201949982,  0.326693449981792, -0.238828584416168 ]  - [  0.326693447766564, -0.859910098050019,  0.137887741988536 ]  - [ -0.214073808374442,  0.123595573140417, -1.107947289999999 ]- # 4 (F)  - [ -1.237143200000000, -0.326693450000000,  0.238828580000000 ]  - [ -0.326693450000000, -0.859910100000000,  0.137887750000000 ]  - [  0.214073810000000,  0.123595570000000, -1.107947290000000 ]- # 5 (F)  - [ -0.671293548050019,  0.000000001250274,  0.000000004416168 ]  - [  0.000000001001370, -1.425759751949981, -0.275775491988536 ]  - [ -0.000000001625558, -0.247191143140417, -1.107947290000000 ]- # 6 (F)  - [ -0.671293548050019,  0.000000001250274,  0.000000004416168 ]  - [  0.000000001001370, -1.425759751949981, -0.275775491988536 ]  - [ -0.000000001625558, -0.247191143140417, -1.107947290000000 ]- # 7 (Ba)  - [  2.847880290000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.847880290000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.741925770000000 ]- # 8 (Pb)  - [  3.443279630000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.443279630000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.905757970000000 ]dielectric_constant:  - [  2.600192170000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.600192170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.839218600000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0791008200000000, -0.0345172600000000,  0.0494598200000000 ]  - [   0.0005105400000000,  0.0002999100000000, -0.0013291900000000 ]  - [   0.0140168500000000, -0.0009476500000000, -0.0000274700000000 ]  - [  -0.0005104800000000,  0.0002994400000000, -0.0013227700000000 ]  - [  -0.0001793400000000,  0.0005032300000000,  0.0014403900000000 ]  - [   0.0004437100000000, -0.0002782800000000,  0.0008873600000000 ]  - [   0.0000065200000000, -0.0008854700000000,  0.0015619000000000 ]  - [  -0.0004650500000000, -0.0002815000000000,  0.0008961100000000 ]  - [   0.0061625300000000, -0.0041090300000000,  0.0007852900000000 ]  - [  -0.0000077000000000,  0.0005465600000000,  0.0009245000000000 ]  - [   0.0009989800000000,  0.0083785500000000,  0.0003946900000000 ]  - [  -0.0000003700000000, -0.0006025700000000, -0.0013438500000000 ]  - [   0.0005804900000000,  0.0003133200000000, -0.0011812200000000 ]  - [   0.0013489800000000,  0.0006375500000000, -0.0016002100000000 ]  - [  -0.0007562700000000,  0.0003774000000000, -0.0014304500000000 ]  - [  -0.0007296300000000, -0.0001893300000000, -0.0018869300000000 ]  - [   0.0008654900000000, -0.0003865100000000,  0.0012148900000000 ]  - [   0.0019226200000000, -0.0008231800000000,  0.0014816000000000 ]  - [  -0.0008683200000000, -0.0004551800000000,  0.0012964500000000 ]  - [   0.0012667300000000,  0.0011868900000000, -0.0039518400000000 ]  - [   0.0000548400000000,  0.0008617100000000,  0.0011714000000000 ]  - [   0.0001765000000000,  0.0018337100000000,  0.0012309200000000 ]  - [  -0.0000345600000000, -0.0010535500000000, -0.0016416500000000 ]  - [  -0.0002226600000000, -0.0012494900000000, -0.0011216500000000 ]  - [   0.0013483500000000,  0.0006338400000000, -0.0007189400000000 ]  - [   0.0005789800000000,  0.0003133100000000, -0.0012155300000000 ]  - [  -0.0007301500000000,  0.0009482100000000, -0.0000206600000000 ]  - [  -0.0007570300000000,  0.0006278400000000, -0.0017273300000000 ]  - [  -0.0021415200000000,  0.0005337100000000,  0.0001173000000000 ]  - [   0.0002614200000000, -0.0002194900000000,  0.0011899600000000 ]  - [  -0.0000744800000000,  0.0001256200000000,  0.0005803600000000 ]  - [  -0.0002953300000000, -0.0001778100000000,  0.0013407000000000 ]  - [  -0.0000302700000000, -0.0017645600000000, -0.0025999700000000 ]  - [  -0.0000534000000000,  0.0004075700000000,  0.0012087900000000 ]  - [   0.0007643200000000, -0.0006824800000000,  0.0004085100000000 ]  - [   0.0001813100000000, -0.0009281500000000, -0.0016826100000000 ]  - [  -0.0018681900000000, -0.0011526600000000, -0.0001458700000000 ]  - [  -0.0000550700000000, -0.0000364900000000,  0.0004407000000000 ]  - [  -0.0001141200000000, -0.0003631100000000,  0.0014311400000000 ]  - [   0.0037607500000000,  0.0006397100000000, -0.0005861200000000 ]  - [   0.0003403800000000,  0.0014669200000000, -0.0014683400000000 ]  - [   0.0000111500000000,  0.0001060400000000,  0.0006028200000000 ]  - [  -0.0007314900000000, -0.0007052200000000, -0.0015177000000000 ]  - [  -0.0018529700000000, -0.0009219800000000,  0.0016908700000000 ]  - [   0.0563537300000000,  0.0280495800000000, -0.0462337200000000 ]  - [   0.0000919700000000,  0.0000282900000000,  0.0003156600000000 ]  - [   0.0001419600000000,  0.0002099400000000,  0.0007414700000000 ]  - [  -0.0006098400000000,  0.0034021100000000,  0.0019404300000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0788100100000000,  0.0339636200000000, -0.0498697600000000 ]  - 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