# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7d65a33a-27be-48f2-bf5f-f046894f2137/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 Ba4Br6O / P6_3mc (186) / materials id 555218](https://mdr.nims.go.jp/datasets/c339a151-4ff6-4afe-89ea-b0f759b811ec) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.314613460000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.157306730000000, 8.932717289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.859791520000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.198723410000000, 0.801276590000000, 0.999183470000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.420708230000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.602553180000000, 0.801276590000000, 0.999183470000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.801276590000000, 0.198723410000000, 0.499183470000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.397446820000000, 0.198723410000000, 0.499183470000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.801276590000000, 0.602553180000000, 0.499183470000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.920708230000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.198723410000000, 0.397446820000000, 0.999183470000000 ] mass: 137.327000 - symbol: Br # 9 coordinates: [ 0.712073500000000, 0.856036750000000, 0.394247410000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.529874500000000, 0.470125500000000, 0.208569050000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.143963250000000, 0.287926500000000, 0.394247410000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.287926500000000, 0.143963250000000, 0.894247410000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.856036750000000, 0.712073500000000, 0.894247410000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.856036750000000, 0.143963250000000, 0.894247410000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.059748990000000, 0.529874500000000, 0.708569050000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.470125500000000, 0.940251010000000, 0.708569050000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.143963250000000, 0.856036750000000, 0.394247410000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.529874500000000, 0.059748990000000, 0.208569050000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.470125500000000, 0.529874500000000, 0.708569050000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.940251010000000, 0.470125500000000, 0.208569050000000 ] mass: 79.904000 - symbol: O # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.098861940000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.598861940000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.096949827919194, 0.055974009225585, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.111948018451169, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.127229837770557 ] # c*unit_cell: lattice: - [ 10.314613460000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.157306730000000, 8.932717289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.859791520000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.198723410000000, 0.801276590000000, 0.999183470000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.420708230000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.602553180000000, 0.801276590000000, 0.999183470000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.801276590000000, 0.198723410000000, 0.499183470000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.397446820000000, 0.198723410000000, 0.499183470000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.801276590000000, 0.602553180000000, 0.499183470000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.920708230000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.198723410000000, 0.397446820000000, 0.999183470000000 ] mass: 137.327000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.712073500000000, 0.856036750000000, 0.394247410000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.529874500000000, 0.470125500000000, 0.208569050000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.143963250000000, 0.287926500000000, 0.394247410000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.287926500000000, 0.143963250000000, 0.894247410000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.856036750000000, 0.712073500000000, 0.894247410000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.856036750000000, 0.143963250000000, 0.894247410000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.059748990000000, 0.529874500000000, 0.708569050000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.470125500000000, 0.940251010000000, 0.708569050000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.143963250000000, 0.856036750000000, 0.394247410000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.529874500000000, 0.059748990000000, 0.208569050000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.470125500000000, 0.529874500000000, 0.708569050000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.940251010000000, 0.470125500000000, 0.208569050000000 ] mass: 79.904000 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.098861940000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.598861940000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 10.314613460000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.157306730000000, 8.932717289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.719583040000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.198723410000000, 0.801276590000000, 0.499591735000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.198723410000000, 0.801276590000000, 0.999591735000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.210354115000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.710354115000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.602553180000000, 0.801276590000000, 0.499591735000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.602553180000000, 0.801276590000000, 0.999591735000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.801276590000000, 0.198723410000000, 0.249591735000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.801276590000000, 0.198723410000000, 0.749591735000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.397446820000000, 0.198723410000000, 0.249591735000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.397446820000000, 0.198723410000000, 0.749591735000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.801276590000000, 0.602553180000000, 0.249591735000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.801276590000000, 0.602553180000000, 0.749591735000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.460354115000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.960354115000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.198723410000000, 0.397446820000000, 0.499591735000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.198723410000000, 0.397446820000000, 0.999591735000000 ] mass: 137.327000 reduced_to: 15 - symbol: Br # 17 coordinates: [ 0.712073500000000, 0.856036750000000, 0.197123705000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.712073500000000, 0.856036750000000, 0.697123705000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.529874500000000, 0.470125500000000, 0.104284525000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.529874500000000, 0.470125500000000, 0.604284525000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 21 coordinates: [ 0.143963250000000, 0.287926500000000, 0.197123705000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.143963250000000, 0.287926500000000, 0.697123705000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 23 coordinates: [ 0.287926500000000, 0.143963250000000, 0.447123705000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.287926500000000, 0.143963250000000, 0.947123705000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 25 coordinates: [ 0.856036750000000, 0.712073500000000, 0.447123705000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.856036750000000, 0.712073500000000, 0.947123705000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.856036750000000, 0.143963250000000, 0.447123705000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.856036750000000, 0.143963250000000, 0.947123705000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 29 coordinates: [ 0.059748990000000, 0.529874500000000, 0.354284525000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.059748990000000, 0.529874500000000, 0.854284525000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.470125500000000, 0.940251010000000, 0.354284525000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.470125500000000, 0.940251010000000, 0.854284525000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 33 coordinates: [ 0.143963250000000, 0.856036750000000, 0.197123705000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.143963250000000, 0.856036750000000, 0.697123705000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.529874500000000, 0.059748990000000, 0.104284525000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.529874500000000, 0.059748990000000, 0.604284525000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 37 coordinates: [ 0.470125500000000, 0.529874500000000, 0.354284525000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.470125500000000, 0.529874500000000, 0.854284525000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.940251010000000, 0.470125500000000, 0.104284525000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.940251010000000, 0.470125500000000, 0.604284525000000 ] mass: 79.904000 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.049430970000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.549430970000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.299430970000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.799430970000000 ] mass: 15.999400 reduced_to: 43born_effective_charge:- # 1 (Ba) - [ 2.632943690000000, 0.012295700000000, 0.200135430000000 ] - [ 0.012295700000000, 2.647141540000000, -0.115548250000000 ] - [ 0.191248300000000, -0.110417260000000, 2.532202250000000 ]- # 2 (Ba) - [ 2.362779620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.362779620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.052299290000000 ]- # 3 (Ba) - [ 2.632943688942687, -0.012295699398984, -0.200135434901182 ] - [ -0.012295699380137, 2.647141541057312, -0.115548241510904 ] - [ -0.191248302139627, -0.110417256294057, 2.532202250000000 ]- # 4 (Ba) - [ 2.632943690000000, 0.012295700000000, -0.200135430000000 ] - [ 0.012295700000000, 2.647141540000000, 0.115548250000000 ] - [ -0.191248300000000, 0.110417260000000, 2.532202250000000 ]- # 5 (Ba) - [ 2.632943688942687, -0.012295699398984, 0.200135434901182 ] - [ -0.012295699380137, 2.647141541057312, 0.115548241510904 ] - [ 0.191248302139627, 0.110417256294057, 2.532202250000000 ]- # 6 (Ba) - [ 2.654240466057312, -0.000000000615151, -0.000000004901182 ] - [ -0.000000000605728, 2.625844763942688, -0.231096491510904 ] - [ -0.000000002139627, -0.220834516294057, 2.532202250000000 ]- # 7 (Ba) - [ 2.362779620000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.362779620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.052299290000000 ]- # 8 (Ba) - [ 2.654240466057312, -0.000000000615151, 0.000000004901182 ] - [ -0.000000000605728, 2.625844763942688, 0.231096491510904 ] - [ 0.000000002139627, 0.220834516294057, 2.532202250000000 ]- # 9 (Br) - [ -1.188540420000000, 0.236032500000000, -0.131388680000000 ] - [ 0.236032500000000, -1.461087270000000, -0.075857290000000 ] - [ -0.123330710000000, -0.071205020000000, -1.205512070000000 ]- # 10 (Br) - [ -1.322093440000000, 0.126691380000000, -0.083335310000000 ] - [ 0.126691380000000, -1.175802830000000, 0.048113660000000 ] - [ -0.089757470000000, 0.051821500000000, -1.469215190000000 ]- # 11 (Br) - [ -1.597360698618750, -0.000000002179736, -0.000000000227418 ] - [ -0.000000001998837, -1.052266991381249, 0.151714579606101 ] - [ -0.000000001173348, 0.142410037967701, -1.205512070000000 ]- # 12 (Br) - [ -1.188540420000000, 0.236032500000000, 0.131388680000000 ] - [ 0.236032500000000, -1.461087270000000, 0.075857290000000 ] - [ 0.123330710000000, 0.071205020000000, -1.205512070000000 ]- # 13 (Br) - [ -1.597360698618750, -0.000000002179736, 0.000000000227418 ] - [ -0.000000001998837, -1.052266991381249, -0.151714579606101 ] - [ 0.000000001173348, -0.142410037967701, -1.205512070000000 ]- # 14 (Br) - [ -1.188540416381249, -0.236032498091613, -0.131388680227418 ] - [ -0.236032497729814, -1.461087273618751, 0.075857289606101 ] - [ -0.123330711173348, 0.071205017967701, -1.205512070000000 ]- # 15 (Br) - [ -1.322093436020508, -0.126691382394659, -0.083335306845015 ] - [ -0.126691382200462, -1.175802833979492, -0.048113665464595 ] - [ -0.089757470445017, -0.051821499229207, -1.469215190000000 ]- # 16 (Br) - [ -1.102657528979492, 0.000000002249012, -0.000000003154985 ] - [ 0.000000002346110, -1.395238741020508, 0.096227325464595 ] - [ 0.000000000445017, 0.103642999229207, -1.469215190000000 ]- # 17 (Br) - [ -1.188540416381249, -0.236032498091613, 0.131388680227418 ] - [ -0.236032497729814, -1.461087273618751, -0.075857289606101 ] - [ 0.123330711173348, -0.071205017967701, -1.205512070000000 ]- # 18 (Br) - [ -1.102657528979492, 0.000000002249012, 0.000000003154985 ] - [ 0.000000002346110, -1.395238741020508, -0.096227325464595 ] - [ -0.000000000445017, -0.103642999229207, -1.469215190000000 ]- # 19 (Br) - [ -1.322093440000000, 0.126691380000000, 0.083335310000000 ] - [ 0.126691380000000, -1.175802830000000, -0.048113660000000 ] - [ 0.089757470000000, -0.051821500000000, -1.469215190000000 ]- # 20 (Br) - [ -1.322093436020508, -0.126691382394659, 0.083335306845015 ] - [ -0.126691382200462, -1.175802833979492, 0.048113665464595 ] - [ 0.089757470445017, 0.051821499229207, -1.469215190000000 ]- # 21 (O) - [ -2.561621530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.561621530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.624724250000000 ]- # 22 (O) - [ -2.561621530000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.561621530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.624724250000000 ]dielectric_constant: - [ 3.588907220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.588907220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.633608540000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0551726500000000, 0.0098595900000000, -0.0079378600000000 ] - [ 0.0013388800000000, -0.0009498900000000, -0.0007528700000000 ] - [ -0.0001085800000000, -0.0010841100000000, 0.0008665400000000 ] - [ 0.0006376900000000, -0.0017336000000000, 0.0114167300000000 ] - [ 0.0147812300000000, 0.0004776400000000, -0.0026761000000000 ] - [ -0.0015141900000000, -0.0009868300000000, -0.0006414300000000 ] - [ -0.0008955000000000, 0.0018532400000000, -0.0013450000000000 ] - [ -0.0008965600000000, 0.0018543900000000, -0.0004015600000000 ] - [ 0.0003033100000000, 0.0013338500000000, -0.0001788900000000 ] - [ 0.0003037000000000, 0.0002991200000000, -0.0005860100000000 ] - [ 0.0002293800000000, -0.0003553700000000, 0.0017980900000000 ] - [ 0.0011249800000000, -0.0008669000000000, -0.0022165400000000 ] - [ -0.0005576600000000, 0.0038927800000000, 0.0015019900000000 ] - [ 0.0000141500000000, 0.0001411700000000, 0.0023617400000000 ] - [ 0.0017819300000000, -0.0079620400000000, -0.0025842300000000 ] - [ -0.0000519500000000, 0.0018331700000000, -0.0006098500000000 ] - [ -0.0000568000000000, 0.0004773600000000, 0.0005979500000000 ] - [ -0.0006480800000000, 0.0002687600000000, 0.0002999100000000 ] - [ 0.0001913600000000, -0.0002515400000000, -0.0007421200000000 ] - [ -0.0006180700000000, -0.0000728600000000, -0.0001421400000000 ] - [ -0.0000353500000000, -0.0004450900000000, 0.0004495200000000 ] - [ 0.0000285500000000, 0.0000758800000000, 0.0005755200000000 ] - [ 0.0009465500000000, -0.0003552000000000, 0.0007157300000000 ] - [ -0.0003968600000000, -0.0001690200000000, 0.0005906500000000 ] - [ 0.0085948400000000, 0.0019061300000000, 0.0026558600000000 ] - [ -0.0000833200000000, 0.0004966000000000, 0.0007177200000000 ] - [ 0.0000339200000000, -0.0006952600000000, 0.0007715500000000 ] - [ 0.0004299000000000, -0.0002835700000000, 0.0005533500000000 ] - [ 0.0023431300000000, 0.0000811000000000, -0.0002935600000000 ] - [ 0.0008504600000000, 0.0001953800000000, -0.0006377700000000 ] - [ 0.0048349400000000, 0.0008445400000000, -0.0033555000000000 ] - [ 0.0002775000000000, -0.0007153700000000, -0.0008973500000000 ] - [ 0.0001825500000000, 0.0003256400000000, 0.0001444400000000 ] - 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