# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/347d9f1c-cc02-48be-9a77-a443ae570a77/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 CaSeO3 / Pnma (62) / materials id 754140](https://mdr.nims.go.jp/datasets/08219f8c-a73a-44bf-a4e8-b3f0edf8a0e8) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.351935980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.288216250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.383137840000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Se # 5 coordinates: [ 0.524094420000000, 0.750000000000000, 0.015664470000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.024094420000000, 0.750000000000000, 0.484335530000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.975905580000000, 0.250000000000000, 0.515664470000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.475905580000000, 0.250000000000000, 0.984335530000000 ] mass: 78.960000 - symbol: O # 9 coordinates: [ 0.917642680000000, 0.250000000000000, 0.202477650000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.671546070000000, 0.590715910000000, 0.131293630000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.671546070000000, 0.909284090000000, 0.131293630000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.171546070000000, 0.590715910000000, 0.368706370000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.171546070000000, 0.909284090000000, 0.368706370000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.417642680000000, 0.250000000000000, 0.297522350000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.582357320000000, 0.750000000000000, 0.702477650000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.828453930000000, 0.090715910000000, 0.631293630000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.828453930000000, 0.409284090000000, 0.631293630000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.328453930000000, 0.090715910000000, 0.868706370000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.328453930000000, 0.409284090000000, 0.868706370000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.082357320000000, 0.750000000000000, 0.797522350000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.157432317194104, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.120653222579708, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.185765259913909 ] # c*unit_cell: lattice: - [ 6.351935980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.288216250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.383137840000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.524094420000000, 0.750000000000000, 0.015664470000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.024094420000000, 0.750000000000000, 0.484335530000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.975905580000000, 0.250000000000000, 0.515664470000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.475905580000000, 0.250000000000000, 0.984335530000000 ] mass: 78.960000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.917642680000000, 0.250000000000000, 0.202477650000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.671546070000000, 0.590715910000000, 0.131293630000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.671546070000000, 0.909284090000000, 0.131293630000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.171546070000000, 0.590715910000000, 0.368706370000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.171546070000000, 0.909284090000000, 0.368706370000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.417642680000000, 0.250000000000000, 0.297522350000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.582357320000000, 0.750000000000000, 0.702477650000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.828453930000000, 0.090715910000000, 0.631293630000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.828453930000000, 0.409284090000000, 0.631293630000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.328453930000000, 0.090715910000000, 0.868706370000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.328453930000000, 0.409284090000000, 0.868706370000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.082357320000000, 0.750000000000000, 0.797522350000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 12.703871960000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.288216250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.766275680000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.262047210000000, 0.750000000000000, 0.007832235000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.762047210000000, 0.750000000000000, 0.007832235000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.262047210000000, 0.750000000000000, 0.507832235000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.762047210000000, 0.750000000000000, 0.507832235000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.012047210000000, 0.750000000000000, 0.242167765000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.512047210000000, 0.750000000000000, 0.242167765000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.012047210000000, 0.750000000000000, 0.742167765000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.512047210000000, 0.750000000000000, 0.742167765000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.487952790000000, 0.250000000000000, 0.257832235000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.987952790000000, 0.250000000000000, 0.257832235000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.487952790000000, 0.250000000000000, 0.757832235000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.987952790000000, 0.250000000000000, 0.757832235000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.237952790000000, 0.250000000000000, 0.492167765000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.737952790000000, 0.250000000000000, 0.492167765000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.237952790000000, 0.250000000000000, 0.992167765000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.737952790000000, 0.250000000000000, 0.992167765000000 ] mass: 78.960000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.458821340000000, 0.250000000000000, 0.101238825000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.958821340000000, 0.250000000000000, 0.101238825000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.458821340000000, 0.250000000000000, 0.601238825000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.958821340000000, 0.250000000000000, 0.601238825000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.335773035000000, 0.590715910000000, 0.065646815000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.835773035000000, 0.590715910000000, 0.065646815000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.335773035000000, 0.590715910000000, 0.565646815000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.835773035000000, 0.590715910000000, 0.565646815000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.335773035000000, 0.909284090000000, 0.065646815000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.835773035000000, 0.909284090000000, 0.065646815000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.335773035000000, 0.909284090000000, 0.565646815000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.835773035000000, 0.909284090000000, 0.565646815000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.085773035000000, 0.590715910000000, 0.184353185000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.585773035000000, 0.590715910000000, 0.184353185000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.085773035000000, 0.590715910000000, 0.684353185000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.585773035000000, 0.590715910000000, 0.684353185000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.085773035000000, 0.909284090000000, 0.184353185000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.585773035000000, 0.909284090000000, 0.184353185000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.085773035000000, 0.909284090000000, 0.684353185000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.585773035000000, 0.909284090000000, 0.684353185000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.208821340000000, 0.250000000000000, 0.148761175000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.708821340000000, 0.250000000000000, 0.148761175000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.208821340000000, 0.250000000000000, 0.648761175000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.708821340000000, 0.250000000000000, 0.648761175000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.291178660000000, 0.750000000000000, 0.351238825000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.791178660000000, 0.750000000000000, 0.351238825000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.291178660000000, 0.750000000000000, 0.851238825000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.791178660000000, 0.750000000000000, 0.851238825000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.414226965000000, 0.090715910000000, 0.315646815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.914226965000000, 0.090715910000000, 0.315646815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.414226965000000, 0.090715910000000, 0.815646815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.914226965000000, 0.090715910000000, 0.815646815000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.414226965000000, 0.409284090000000, 0.315646815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.914226965000000, 0.409284090000000, 0.315646815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.414226965000000, 0.409284090000000, 0.815646815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.914226965000000, 0.409284090000000, 0.815646815000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.164226965000000, 0.090715910000000, 0.434353185000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.664226965000000, 0.090715910000000, 0.434353185000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.164226965000000, 0.090715910000000, 0.934353185000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.664226965000000, 0.090715910000000, 0.934353185000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.164226965000000, 0.409284090000000, 0.434353185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.664226965000000, 0.409284090000000, 0.434353185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.164226965000000, 0.409284090000000, 0.934353185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.664226965000000, 0.409284090000000, 0.934353185000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.041178660000000, 0.750000000000000, 0.398761175000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.541178660000000, 0.750000000000000, 0.398761175000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.041178660000000, 0.750000000000000, 0.898761175000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.541178660000000, 0.750000000000000, 0.898761175000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ca) - [ 2.524604580000000, -0.078610550000000, -0.118335290000000 ] - [ 0.166818710000000, 2.508349350000000, -0.356527670000000 ] - [ 0.110105020000000, 0.322395870000000, 2.657177900000000 ]- # 2 (Ca) - [ 2.524604580000000, 0.078610550000000, -0.118335290000000 ] - [ -0.166818710000000, 2.508349350000000, 0.356527670000000 ] - [ 0.110105020000000, -0.322395870000000, 2.657177900000000 ]- # 3 (Ca) - [ 2.524604580000000, -0.078610550000000, 0.118335290000000 ] - [ 0.166818710000000, 2.508349350000000, 0.356527670000000 ] - [ -0.110105020000000, -0.322395870000000, 2.657177900000000 ]- # 4 (Ca) - [ 2.524604580000000, 0.078610550000000, 0.118335290000000 ] - [ -0.166818710000000, 2.508349350000000, -0.356527670000000 ] - [ -0.110105020000000, 0.322395870000000, 2.657177900000000 ]- # 5 (Se) - [ 1.958269290000000, 0.000000000000000, 0.387286410000000 ] - [ 0.000000000000000, 3.282446910000000, 0.000000000000000 ] - [ 0.422921880000000, 0.000000000000000, 3.055861450000000 ]- # 6 (Se) - [ 1.958269290000000, 0.000000000000000, -0.387286410000000 ] - [ 0.000000000000000, 3.282446910000000, 0.000000000000000 ] - [ -0.422921880000000, 0.000000000000000, 3.055861450000000 ]- # 7 (Se) - [ 1.958269290000000, 0.000000000000000, -0.387286410000000 ] - [ 0.000000000000000, 3.282446910000000, 0.000000000000000 ] - [ -0.422921880000000, 0.000000000000000, 3.055861450000000 ]- # 8 (Se) - [ 1.958269290000000, 0.000000000000000, 0.387286410000000 ] - [ 0.000000000000000, 3.282446910000000, 0.000000000000000 ] - [ 0.422921880000000, 0.000000000000000, 3.055861450000000 ]- # 9 (O) - [ -1.094966650000000, 0.000000000000000, 0.066395370000000 ] - [ 0.000000000000000, -1.430625910000000, 0.000000000000000 ] - [ -0.368496350000000, 0.000000000000000, -2.761549680000000 ]- # 10 (O) - [ -1.693953620000000, 0.282877960000000, -0.046690830000000 ] - [ 0.865709940000000, -2.180085180000000, 0.421501810000000 ] - [ -0.350596020000000, 0.558572690000000, -1.475744830000000 ]- # 11 (O) - [ -1.693953620000000, -0.282877960000000, -0.046690830000000 ] - [ -0.865709940000000, -2.180085180000000, -0.421501810000000 ] - [ -0.350596020000000, -0.558572690000000, -1.475744830000000 ]- # 12 (O) - [ -1.693953620000000, 0.282877960000000, 0.046690830000000 ] - [ 0.865709940000000, -2.180085180000000, -0.421501810000000 ] - [ 0.350596020000000, -0.558572690000000, -1.475744830000000 ]- # 13 (O) - [ -1.693953620000000, -0.282877960000000, 0.046690830000000 ] - [ -0.865709940000000, -2.180085180000000, 0.421501810000000 ] - [ 0.350596020000000, 0.558572690000000, -1.475744830000000 ]- # 14 (O) - [ -1.094966650000000, 0.000000000000000, -0.066395370000000 ] - [ 0.000000000000000, -1.430625910000000, 0.000000000000000 ] - [ 0.368496350000000, 0.000000000000000, -2.761549680000000 ]- # 15 (O) - [ -1.094966650000000, 0.000000000000000, -0.066395370000000 ] - [ 0.000000000000000, -1.430625910000000, 0.000000000000000 ] - [ 0.368496350000000, 0.000000000000000, -2.761549680000000 ]- # 16 (O) - [ -1.693953620000000, -0.282877960000000, 0.046690830000000 ] - [ -0.865709940000000, -2.180085180000000, 0.421501810000000 ] - [ 0.350596020000000, 0.558572690000000, -1.475744830000000 ]- # 17 (O) - [ -1.693953620000000, 0.282877960000000, 0.046690830000000 ] - [ 0.865709940000000, -2.180085180000000, -0.421501810000000 ] - [ 0.350596020000000, -0.558572690000000, -1.475744830000000 ]- # 18 (O) - [ -1.693953620000000, -0.282877960000000, -0.046690830000000 ] - [ -0.865709940000000, -2.180085180000000, -0.421501810000000 ] - [ -0.350596020000000, -0.558572690000000, -1.475744830000000 ]- # 19 (O) - [ -1.693953620000000, 0.282877960000000, -0.046690830000000 ] - [ 0.865709940000000, -2.180085180000000, 0.421501810000000 ] - [ -0.350596020000000, 0.558572690000000, -1.475744830000000 ]- # 20 (O) - [ -1.094966650000000, 0.000000000000000, 0.066395370000000 ] - [ 0.000000000000000, -1.430625910000000, 0.000000000000000 ] - [ -0.368496350000000, 0.000000000000000, -2.761549680000000 ]dielectric_constant: - [ 3.256583230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.715582710000000, 0.000000000000000 ] - 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