# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/458e320f-0280-48dc-98b9-b1accd4daea0/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 LiSiBiO4 / P2_1/c (14) / materials id 766176](https://mdr.nims.go.jp/datasets/931477e2-9d93-4eba-9065-d1d7315734f2) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.572373990000000, 0.000000000000000, 0.017647700000000 ] # a - [ 0.000000000000000, 6.319100820000000, 0.000000000000000 ] # b - [ -4.363568920000000, 0.000000000000000, 10.131813920000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.073461210000000, 0.366562120000000, 0.928387740000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.926538790000000, 0.866562120000000, 0.571612260000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.073461210000000, 0.133437880000000, 0.428387740000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.926538790000000, 0.633437880000000, 0.071612260000000 ] mass: 6.941000 - symbol: Si # 5 coordinates: [ 0.910003460000000, 0.351921110000000, 0.641377780000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.089996540000000, 0.851921110000000, 0.858622220000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.910003460000000, 0.148078890000000, 0.141377780000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.089996540000000, 0.648078890000000, 0.358622220000000 ] mass: 28.085500 - symbol: Bi # 9 coordinates: [ 0.554628850000000, 0.381087720000000, 0.349566410000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.445371150000000, 0.881087720000000, 0.150433590000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.554628850000000, 0.118912280000000, 0.849566410000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.445371150000000, 0.618912280000000, 0.650433590000000 ] mass: 208.980400 - symbol: O # 13 coordinates: [ 0.770726680000000, 0.343679200000000, 0.748821840000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.773578680000000, 0.869011130000000, 0.775600190000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.782460080000000, 0.570716470000000, 0.554816980000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.831515860000000, 0.163649920000000, 0.530339630000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.168484140000000, 0.663649920000000, 0.969660370000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.217539920000000, 0.070716470000000, 0.945183020000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.770726680000000, 0.156320800000000, 0.248821840000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.773578680000000, 0.630988870000000, 0.275600190000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.226421320000000, 0.369011130000000, 0.724399810000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.229273320000000, 0.843679200000000, 0.751178160000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.782460080000000, 0.929283530000000, 0.054816980000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.831515860000000, 0.336350080000000, 0.030339630000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.168484140000000, 0.836350080000000, 0.469660370000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.217539920000000, 0.429283530000000, 0.445183020000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.226421320000000, 0.130988870000000, 0.224399810000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.229273320000000, 0.656320800000000, 0.251178160000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.179212288507925, 0.000000000000000, 0.077183136049468 ] # a* - [ 0.000000000000000, 0.158250363221772, 0.000000000000000 ] # b* - [ -0.000312153848153, 0.000000000000000, 0.098564571265827 ] # c*unit_cell: lattice: - [ 5.572373990000000, 0.000000000000000, 0.017647700000000 ] # a - [ 0.000000000000000, 6.319100820000000, 0.000000000000000 ] # b - [ -4.363568920000000, 0.000000000000000, 10.131813920000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.073461210000000, 0.366562120000000, 0.928387740000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.926538790000000, 0.866562120000000, 0.571612260000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.073461210000000, 0.133437880000000, 0.428387740000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.926538790000000, 0.633437880000000, 0.071612260000000 ] mass: 6.941000 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.910003460000000, 0.351921110000000, 0.641377780000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.089996540000000, 0.851921110000000, 0.858622220000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.910003460000000, 0.148078890000000, 0.141377780000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.089996540000000, 0.648078890000000, 0.358622220000000 ] mass: 28.085500 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.554628850000000, 0.381087720000000, 0.349566410000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.445371150000000, 0.881087720000000, 0.150433590000000 ] mass: 208.980400 reduced_to: 10 - symbol: Bi # 11 coordinates: [ 0.554628850000000, 0.118912280000000, 0.849566410000000 ] mass: 208.980400 reduced_to: 11 - symbol: Bi # 12 coordinates: [ 0.445371150000000, 0.618912280000000, 0.650433590000000 ] mass: 208.980400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.770726680000000, 0.343679200000000, 0.748821840000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.773578680000000, 0.869011130000000, 0.775600190000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.782460080000000, 0.570716470000000, 0.554816980000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.831515860000000, 0.163649920000000, 0.530339630000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.168484140000000, 0.663649920000000, 0.969660370000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.217539920000000, 0.070716470000000, 0.945183020000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.770726680000000, 0.156320800000000, 0.248821840000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.773578680000000, 0.630988870000000, 0.275600190000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.226421320000000, 0.369011130000000, 0.724399810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.229273320000000, 0.843679200000000, 0.751178160000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.782460080000000, 0.929283530000000, 0.054816980000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.831515860000000, 0.336350080000000, 0.030339630000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.168484140000000, 0.836350080000000, 0.469660370000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.217539920000000, 0.429283530000000, 0.445183020000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.226421320000000, 0.130988870000000, 0.224399810000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.229273320000000, 0.656320800000000, 0.251178160000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.144747980000000, 0.000000000000000, 0.035295400000000 ] # a - [ 0.000000000000000, 12.638201640000000, 0.000000000000000 ] # b - [ -4.363568920000000, 0.000000000000000, 10.131813920000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.036730605000000, 0.183281060000000, 0.928387740000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.536730605000000, 0.183281060000000, 0.928387740000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.036730605000000, 0.683281060000000, 0.928387740000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.536730605000000, 0.683281060000000, 0.928387740000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.463269395000000, 0.433281060000000, 0.571612260000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.963269395000000, 0.433281060000000, 0.571612260000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.463269395000000, 0.933281060000000, 0.571612260000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.963269395000000, 0.933281060000000, 0.571612260000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.036730605000000, 0.066718940000000, 0.428387740000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.536730605000000, 0.066718940000000, 0.428387740000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.036730605000000, 0.566718940000000, 0.428387740000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.536730605000000, 0.566718940000000, 0.428387740000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.463269395000000, 0.316718940000000, 0.071612260000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.963269395000000, 0.316718940000000, 0.071612260000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.463269395000000, 0.816718940000000, 0.071612260000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.963269395000000, 0.816718940000000, 0.071612260000000 ] mass: 6.941000 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.455001730000000, 0.175960555000000, 0.641377780000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.955001730000000, 0.175960555000000, 0.641377780000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.455001730000000, 0.675960555000000, 0.641377780000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.955001730000000, 0.675960555000000, 0.641377780000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.044998270000000, 0.425960555000000, 0.858622220000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.544998270000000, 0.425960555000000, 0.858622220000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.044998270000000, 0.925960555000000, 0.858622220000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.544998270000000, 0.925960555000000, 0.858622220000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 25 coordinates: [ 0.455001730000000, 0.074039445000000, 0.141377780000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.955001730000000, 0.074039445000000, 0.141377780000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.455001730000000, 0.574039445000000, 0.141377780000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.955001730000000, 0.574039445000000, 0.141377780000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.044998270000000, 0.324039445000000, 0.358622220000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.544998270000000, 0.324039445000000, 0.358622220000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.044998270000000, 0.824039445000000, 0.358622220000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 32 coordinates: [ 0.544998270000000, 0.824039445000000, 0.358622220000000 ] mass: 28.085500 reduced_to: 29 - symbol: Bi # 33 coordinates: [ 0.277314425000000, 0.190543860000000, 0.349566410000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 34 coordinates: [ 0.777314425000000, 0.190543860000000, 0.349566410000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 35 coordinates: [ 0.277314425000000, 0.690543860000000, 0.349566410000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 36 coordinates: [ 0.777314425000000, 0.690543860000000, 0.349566410000000 ] mass: 208.980400 reduced_to: 33 - symbol: Bi # 37 coordinates: [ 0.222685575000000, 0.440543860000000, 0.150433590000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.722685575000000, 0.440543860000000, 0.150433590000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.222685575000000, 0.940543860000000, 0.150433590000000 ] mass: 208.980400 reduced_to: 37 - 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symbol: O # 76 coordinates: [ 0.885363340000000, 0.578160400000000, 0.248821840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.386789340000000, 0.315494435000000, 0.275600190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.886789340000000, 0.315494435000000, 0.275600190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.386789340000000, 0.815494435000000, 0.275600190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.886789340000000, 0.815494435000000, 0.275600190000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.113210660000000, 0.184505565000000, 0.724399810000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.613210660000000, 0.184505565000000, 0.724399810000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.113210660000000, 0.684505565000000, 0.724399810000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.613210660000000, 0.684505565000000, 0.724399810000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.114636660000000, 0.421839600000000, 0.751178160000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.614636660000000, 0.421839600000000, 0.751178160000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.114636660000000, 0.921839600000000, 0.751178160000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.614636660000000, 0.921839600000000, 0.751178160000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.391230040000000, 0.464641765000000, 0.054816980000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.891230040000000, 0.464641765000000, 0.054816980000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.391230040000000, 0.964641765000000, 0.054816980000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.891230040000000, 0.964641765000000, 0.054816980000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.415757930000000, 0.168175040000000, 0.030339630000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.915757930000000, 0.168175040000000, 0.030339630000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.415757930000000, 0.668175040000000, 0.030339630000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.915757930000000, 0.668175040000000, 0.030339630000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.084242070000000, 0.418175040000000, 0.469660370000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.584242070000000, 0.418175040000000, 0.469660370000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.084242070000000, 0.918175040000000, 0.469660370000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.584242070000000, 0.918175040000000, 0.469660370000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.108769960000000, 0.214641765000000, 0.445183020000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.608769960000000, 0.214641765000000, 0.445183020000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.108769960000000, 0.714641765000000, 0.445183020000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.608769960000000, 0.714641765000000, 0.445183020000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.113210660000000, 0.065494435000000, 0.224399810000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.613210660000000, 0.065494435000000, 0.224399810000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.113210660000000, 0.565494435000000, 0.224399810000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.613210660000000, 0.565494435000000, 0.224399810000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.114636660000000, 0.328160400000000, 0.251178160000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.614636660000000, 0.328160400000000, 0.251178160000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.114636660000000, 0.828160400000000, 0.251178160000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.614636660000000, 0.828160400000000, 0.251178160000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.110588820000000, 0.011712980000000, -0.027740670000000 ] - [ 0.063518570000000, 1.296802670000000, -0.094705020000000 ] - [ -0.007602340000000, 0.078197710000000, 1.039109310000000 ]- # 2 (Li) - [ 1.110588820000000, -0.011712980000000, -0.027740670000000 ] - [ -0.063518570000000, 1.296802670000000, 0.094705020000000 ] - [ -0.007602340000000, -0.078197710000000, 1.039109310000000 ]- # 3 (Li) - [ 1.110588820000000, -0.011712980000000, -0.027740670000000 ] - [ -0.063518570000000, 1.296802670000000, 0.094705020000000 ] - [ -0.007602340000000, -0.078197710000000, 1.039109310000000 ]- # 4 (Li) - [ 1.110588820000000, 0.011712980000000, -0.027740670000000 ] - [ 0.063518570000000, 1.296802670000000, -0.094705020000000 ] - [ -0.007602340000000, 0.078197710000000, 1.039109310000000 ]- # 5 (Si) - [ 4.007989200000000, -0.287268160000000, 0.323917570000000 ] - [ -0.066528830000000, 1.769080810000000, -0.059598540000000 ] - [ 0.151814270000000, 0.487852910000000, 3.346250600000000 ]- # 6 (Si) - [ 4.007989200000000, 0.287268160000000, 0.323917570000000 ] - [ 0.066528830000000, 1.769080810000000, 0.059598540000000 ] - [ 0.151814270000000, -0.487852910000000, 3.346250600000000 ]- # 7 (Si) - [ 4.007989200000000, 0.287268160000000, 0.323917570000000 ] - [ 0.066528830000000, 1.769080810000000, 0.059598540000000 ] - [ 0.151814270000000, -0.487852910000000, 3.346250600000000 ]- # 8 (Si) - [ 4.007989200000000, -0.287268160000000, 0.323917570000000 ] - [ -0.066528830000000, 1.769080810000000, -0.059598540000000 ] - [ 0.151814270000000, 0.487852910000000, 3.346250600000000 ]- # 9 (Bi) - [ 4.487610800000000, -0.257370210000000, -0.056197490000000 ] - [ -0.351168790000000, 4.431555640000000, 0.487414320000000 ] - [ -0.056591440000000, 0.582506770000000, 4.419412190000000 ]- # 10 (Bi) - [ 4.487610800000000, 0.257370210000000, -0.056197490000000 ] - [ 0.351168790000000, 4.431555640000000, -0.487414320000000 ] - [ -0.056591440000000, -0.582506770000000, 4.419412190000000 ]- # 11 (Bi) - [ 4.487610800000000, 0.257370210000000, -0.056197490000000 ] - [ 0.351168790000000, 4.431555640000000, -0.487414320000000 ] - [ -0.056591440000000, -0.582506770000000, 4.419412190000000 ]- # 12 (Bi) - [ 4.487610800000000, -0.257370210000000, -0.056197490000000 ] - [ -0.351168790000000, 4.431555640000000, 0.487414320000000 ] - [ -0.056591440000000, 0.582506770000000, 4.419412190000000 ]- # 13 (O) - [ -2.816581120000000, -0.032286600000000, 0.629525110000000 ] - [ -0.143935450000000, -1.976211610000000, 0.801051550000000 ] - [ 0.590173660000000, 0.817207440000000, -1.986973140000000 ]- # 14 (O) - [ -3.081790220000000, 0.315971580000000, -0.640135770000000 ] - [ 0.093681270000000, -2.006508560000000, -0.827920100000000 ] - [ -0.604397320000000, -0.741631500000000, -1.832043560000000 ]- # 15 (O) - [ -2.343546110000000, 0.333683910000000, 0.100053410000000 ] - [ 0.155454960000000, -1.711129210000000, -0.243121910000000 ] - [ 0.147394310000000, -0.255307350000000, -2.582895070000000 ]- # 16 (O) - [ -1.364271350000000, 0.323941420000000, -0.329422150000000 ] - [ 0.371571420000000, -1.803589760000000, 0.295596850000000 ] - [ -0.220791160000000, -0.024933010000000, -2.402860340000000 ]- # 17 (O) - [ -1.364271350000000, -0.323941420000000, -0.329422150000000 ] - [ -0.371571420000000, -1.803589760000000, -0.295596850000000 ] - [ -0.220791160000000, 0.024933010000000, -2.402860340000000 ]- # 18 (O) - [ -2.343546110000000, -0.333683910000000, 0.100053410000000 ] - [ -0.155454960000000, -1.711129210000000, 0.243121910000000 ] - [ 0.147394310000000, 0.255307350000000, -2.582895070000000 ]- # 19 (O) - [ -2.816581120000000, 0.032286600000000, 0.629525110000000 ] - [ 0.143935450000000, -1.976211610000000, -0.801051550000000 ] - [ 0.590173660000000, -0.817207440000000, -1.986973140000000 ]- # 20 (O) - [ -3.081790220000000, -0.315971580000000, -0.640135770000000 ] - [ -0.093681270000000, -2.006508560000000, 0.827920100000000 ] - [ -0.604397320000000, 0.741631500000000, -1.832043560000000 ]- # 21 (O) - [ -3.081790220000000, -0.315971580000000, -0.640135770000000 ] - [ -0.093681270000000, -2.006508560000000, 0.827920100000000 ] - [ -0.604397320000000, 0.741631500000000, -1.832043560000000 ]- # 22 (O) - [ -2.816581120000000, 0.032286600000000, 0.629525110000000 ] - [ 0.143935450000000, -1.976211610000000, -0.801051550000000 ] - [ 0.590173660000000, -0.817207440000000, -1.986973140000000 ]- # 23 (O) - [ -2.343546110000000, -0.333683910000000, 0.100053410000000 ] - [ -0.155454960000000, -1.711129210000000, 0.243121910000000 ] - [ 0.147394310000000, 0.255307350000000, -2.582895070000000 ]- # 24 (O) - [ -1.364271350000000, -0.323941420000000, -0.329422150000000 ] - [ -0.371571420000000, -1.803589760000000, -0.295596850000000 ] - [ -0.220791160000000, 0.024933010000000, -2.402860340000000 ]- # 25 (O) - [ -1.364271350000000, 0.323941420000000, -0.329422150000000 ] - [ 0.371571420000000, -1.803589760000000, 0.295596850000000 ] - [ -0.220791160000000, -0.024933010000000, -2.402860340000000 ]- # 26 (O) - [ -2.343546110000000, 0.333683910000000, 0.100053410000000 ] - [ 0.155454960000000, -1.711129210000000, -0.243121910000000 ] - [ 0.147394310000000, -0.255307350000000, -2.582895070000000 ]- # 27 (O) - [ -3.081790220000000, 0.315971580000000, -0.640135770000000 ] - [ 0.093681270000000, -2.006508560000000, -0.827920100000000 ] - [ -0.604397320000000, -0.741631500000000, -1.832043560000000 ]- # 28 (O) - [ -2.816581120000000, -0.032286600000000, 0.629525110000000 ] - [ -0.143935450000000, -1.976211610000000, 0.801051550000000 ] - [ 0.590173660000000, 0.817207440000000, -1.986973140000000 ]dielectric_constant: - [ 4.258923090000000, 0.000000000000000, 0.052090780000000 ] - [ 0.000000000000000, 3.795457240000000, 0.000000000000000 ] - [ 0.052090430000000, 0.000000000000000, 4.141084130000000 ]displacements:- atom: 1 displacement: [ 0.0099999498509801, 0.0000000000000000, 0.0000316698260565 ] forces: - [ -0.0292548800000000, -0.0010470100000000, -0.0036790100000000 ] - 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