# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f4c0b7c-d713-4fa9-969c-0a82a5089112/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 CaCO3 / Pnma (62) / materials id 4626](https://mdr.nims.go.jp/datasets/9c201aca-fba6-4c53-9a09-7cca8c931937) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.647234780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.948207700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.929358490000000 ] # c points: - symbol: C # 1 coordinates: [ 0.413566090000000, 0.250000000000000, 0.737726930000000 ] mass: 12.010700 - symbol: C # 2 coordinates: [ 0.586433910000000, 0.750000000000000, 0.262273070000000 ] mass: 12.010700 - symbol: C # 3 coordinates: [ 0.913566090000000, 0.250000000000000, 0.762273070000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.086433910000000, 0.750000000000000, 0.237726930000000 ] mass: 12.010700 - symbol: O # 5 coordinates: [ 0.911299350000000, 0.476016460000000, 0.679706680000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.088700650000000, 0.976016460000000, 0.320293320000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.411299350000000, 0.023983540000000, 0.820293320000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.588700650000000, 0.523983540000000, 0.179706680000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.097002580000000, 0.750000000000000, 0.075561920000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.902997420000000, 0.250000000000000, 0.924438080000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.597002580000000, 0.750000000000000, 0.424438080000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.402997420000000, 0.250000000000000, 0.575561920000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.088700650000000, 0.523983540000000, 0.320293320000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.911299350000000, 0.023983540000000, 0.679706680000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.588700650000000, 0.976016460000000, 0.179706680000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.411299350000000, 0.476016460000000, 0.820293320000000 ] mass: 15.999400 - symbol: Ca # 17 coordinates: [ 0.259729880000000, 0.250000000000000, 0.084966280000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.740270120000000, 0.750000000000000, 0.915033720000000 ] mass: 40.078000 - symbol: Ca # 19 coordinates: [ 0.759729880000000, 0.250000000000000, 0.415033720000000 ] mass: 40.078000 - symbol: Ca # 20 coordinates: [ 0.240270120000000, 0.750000000000000, 0.584966280000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.177077815773050, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.202093376153147, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.126113606953341 ] # c*unit_cell: lattice: - [ 5.647234780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.948207700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.929358490000000 ] # c points: - symbol: C # 1 coordinates: [ 0.413566090000000, 0.250000000000000, 0.737726930000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.586433910000000, 0.750000000000000, 0.262273070000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.913566090000000, 0.250000000000000, 0.762273070000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.086433910000000, 0.750000000000000, 0.237726930000000 ] mass: 12.010700 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.911299350000000, 0.476016460000000, 0.679706680000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.088700650000000, 0.976016460000000, 0.320293320000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.411299350000000, 0.023983540000000, 0.820293320000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.588700650000000, 0.523983540000000, 0.179706680000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.097002580000000, 0.750000000000000, 0.075561920000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.902997420000000, 0.250000000000000, 0.924438080000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.597002580000000, 0.750000000000000, 0.424438080000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.402997420000000, 0.250000000000000, 0.575561920000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.088700650000000, 0.523983540000000, 0.320293320000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.911299350000000, 0.023983540000000, 0.679706680000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.588700650000000, 0.976016460000000, 0.179706680000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.411299350000000, 0.476016460000000, 0.820293320000000 ] mass: 15.999400 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.259729880000000, 0.250000000000000, 0.084966280000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.740270120000000, 0.750000000000000, 0.915033720000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.759729880000000, 0.250000000000000, 0.415033720000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.240270120000000, 0.750000000000000, 0.584966280000000 ] mass: 40.078000 reduced_to: 20supercell: lattice: - [ 11.294469560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.896415400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.929358490000000 ] # c points: - symbol: C # 1 coordinates: [ 0.206783045000000, 0.125000000000000, 0.737726930000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.706783045000000, 0.125000000000000, 0.737726930000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 3 coordinates: [ 0.206783045000000, 0.625000000000000, 0.737726930000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 4 coordinates: [ 0.706783045000000, 0.625000000000000, 0.737726930000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 5 coordinates: [ 0.293216955000000, 0.375000000000000, 0.262273070000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.793216955000000, 0.375000000000000, 0.262273070000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 7 coordinates: [ 0.293216955000000, 0.875000000000000, 0.262273070000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 8 coordinates: [ 0.793216955000000, 0.875000000000000, 0.262273070000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 9 coordinates: [ 0.456783045000000, 0.125000000000000, 0.762273070000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.956783045000000, 0.125000000000000, 0.762273070000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 11 coordinates: [ 0.456783045000000, 0.625000000000000, 0.762273070000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 12 coordinates: [ 0.956783045000000, 0.625000000000000, 0.762273070000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 13 coordinates: [ 0.043216955000000, 0.375000000000000, 0.237726930000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.543216955000000, 0.375000000000000, 0.237726930000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 15 coordinates: [ 0.043216955000000, 0.875000000000000, 0.237726930000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 16 coordinates: [ 0.543216955000000, 0.875000000000000, 0.237726930000000 ] mass: 12.010700 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.455649675000000, 0.238008230000000, 0.679706680000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.955649675000000, 0.238008230000000, 0.679706680000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.455649675000000, 0.738008230000000, 0.679706680000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.955649675000000, 0.738008230000000, 0.679706680000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.044350325000000, 0.488008230000000, 0.320293320000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.544350325000000, 0.488008230000000, 0.320293320000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.044350325000000, 0.988008230000000, 0.320293320000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.544350325000000, 0.988008230000000, 0.320293320000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.205649675000000, 0.011991770000000, 0.820293320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.705649675000000, 0.011991770000000, 0.820293320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.205649675000000, 0.511991770000000, 0.820293320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.705649675000000, 0.511991770000000, 0.820293320000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.294350325000000, 0.261991770000000, 0.179706680000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.794350325000000, 0.261991770000000, 0.179706680000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.294350325000000, 0.761991770000000, 0.179706680000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.794350325000000, 0.761991770000000, 0.179706680000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.048501290000000, 0.375000000000000, 0.075561920000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.548501290000000, 0.375000000000000, 0.075561920000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.048501290000000, 0.875000000000000, 0.075561920000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.548501290000000, 0.875000000000000, 0.075561920000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.451498710000000, 0.125000000000000, 0.924438080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.951498710000000, 0.125000000000000, 0.924438080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.451498710000000, 0.625000000000000, 0.924438080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.951498710000000, 0.625000000000000, 0.924438080000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.298501290000000, 0.375000000000000, 0.424438080000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.798501290000000, 0.375000000000000, 0.424438080000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.298501290000000, 0.875000000000000, 0.424438080000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.798501290000000, 0.875000000000000, 0.424438080000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.201498710000000, 0.125000000000000, 0.575561920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.701498710000000, 0.125000000000000, 0.575561920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.201498710000000, 0.625000000000000, 0.575561920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.701498710000000, 0.625000000000000, 0.575561920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.044350325000000, 0.261991770000000, 0.320293320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.544350325000000, 0.261991770000000, 0.320293320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.044350325000000, 0.761991770000000, 0.320293320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.544350325000000, 0.761991770000000, 0.320293320000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.455649675000000, 0.011991770000000, 0.679706680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.955649675000000, 0.011991770000000, 0.679706680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.455649675000000, 0.511991770000000, 0.679706680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.955649675000000, 0.511991770000000, 0.679706680000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.294350325000000, 0.488008230000000, 0.179706680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.794350325000000, 0.488008230000000, 0.179706680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.294350325000000, 0.988008230000000, 0.179706680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.794350325000000, 0.988008230000000, 0.179706680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.205649675000000, 0.238008230000000, 0.820293320000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.705649675000000, 0.238008230000000, 0.820293320000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.205649675000000, 0.738008230000000, 0.820293320000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.705649675000000, 0.738008230000000, 0.820293320000000 ] mass: 15.999400 reduced_to: 61 - symbol: Ca # 65 coordinates: [ 0.129864940000000, 0.125000000000000, 0.084966280000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.629864940000000, 0.125000000000000, 0.084966280000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.129864940000000, 0.625000000000000, 0.084966280000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.629864940000000, 0.625000000000000, 0.084966280000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.370135060000000, 0.375000000000000, 0.915033720000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.870135060000000, 0.375000000000000, 0.915033720000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 71 coordinates: [ 0.370135060000000, 0.875000000000000, 0.915033720000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.870135060000000, 0.875000000000000, 0.915033720000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 73 coordinates: [ 0.379864940000000, 0.125000000000000, 0.415033720000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 74 coordinates: [ 0.879864940000000, 0.125000000000000, 0.415033720000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 75 coordinates: [ 0.379864940000000, 0.625000000000000, 0.415033720000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 76 coordinates: [ 0.879864940000000, 0.625000000000000, 0.415033720000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 77 coordinates: [ 0.120135060000000, 0.375000000000000, 0.584966280000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 78 coordinates: [ 0.620135060000000, 0.375000000000000, 0.584966280000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 79 coordinates: [ 0.120135060000000, 0.875000000000000, 0.584966280000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 80 coordinates: [ 0.620135060000000, 0.875000000000000, 0.584966280000000 ] mass: 40.078000 reduced_to: 77born_effective_charge:- # 1 (C) - [ 0.421537260000000, 0.000000000000000, 0.008417440000000 ] - [ 0.000000000000000, 2.752201340000000, 0.000000000000000 ] - [ 0.040935820000000, 0.000000000000000, 2.837786230000000 ]- # 2 (C) - [ 0.421537260000000, 0.000000000000000, 0.008417440000000 ] - [ 0.000000000000000, 2.752201340000000, 0.000000000000000 ] - [ 0.040935820000000, 0.000000000000000, 2.837786230000000 ]- # 3 (C) - [ 0.421537260000000, 0.000000000000000, -0.008417440000000 ] - [ 0.000000000000000, 2.752201340000000, 0.000000000000000 ] - [ -0.040935820000000, 0.000000000000000, 2.837786230000000 ]- # 4 (C) - [ 0.421537260000000, 0.000000000000000, -0.008417440000000 ] - [ 0.000000000000000, 2.752201340000000, 0.000000000000000 ] - [ -0.040935820000000, 0.000000000000000, 2.837786230000000 ]- # 5 (O) - [ -0.928522990000000, -0.103367110000000, 0.068089140000000 ] - [ -0.139427640000000, -2.071298390000000, 0.419273030000000 ] - [ 0.082829770000000, 0.451220660000000, -1.553925660000000 ]- # 6 (O) - [ -0.928522990000000, 0.103367110000000, 0.068089140000000 ] - [ 0.139427640000000, -2.071298390000000, -0.419273030000000 ] - [ 0.082829770000000, -0.451220660000000, -1.553925660000000 ]- # 7 (O) - [ -0.928522990000000, 0.103367110000000, -0.068089140000000 ] - [ 0.139427640000000, -2.071298390000000, 0.419273030000000 ] - [ -0.082829770000000, 0.451220660000000, -1.553925660000000 ]- # 8 (O) - [ -0.928522990000000, -0.103367110000000, -0.068089140000000 ] - [ -0.139427640000000, -2.071298390000000, -0.419273030000000 ] - [ -0.082829770000000, -0.451220660000000, -1.553925660000000 ]- # 9 (O) - [ -0.933055020000000, 0.000000000000000, -0.136937700000000 ] - [ 0.000000000000000, -1.236656490000000, 0.000000000000000 ] - [ -0.161181130000000, 0.000000000000000, -2.283944350000000 ]- # 10 (O) - [ -0.933055020000000, 0.000000000000000, -0.136937700000000 ] - [ 0.000000000000000, -1.236656490000000, 0.000000000000000 ] - [ -0.161181130000000, 0.000000000000000, -2.283944350000000 ]- # 11 (O) - [ -0.933055020000000, 0.000000000000000, 0.136937700000000 ] - [ 0.000000000000000, -1.236656490000000, 0.000000000000000 ] - [ 0.161181130000000, 0.000000000000000, -2.283944350000000 ]- # 12 (O) - [ -0.933055020000000, 0.000000000000000, 0.136937700000000 ] - [ 0.000000000000000, -1.236656490000000, 0.000000000000000 ] - [ 0.161181130000000, 0.000000000000000, -2.283944350000000 ]- # 13 (O) - [ -0.928522990000000, -0.103367110000000, 0.068089140000000 ] - [ -0.139427640000000, -2.071298390000000, 0.419273030000000 ] - [ 0.082829770000000, 0.451220660000000, -1.553925660000000 ]- # 14 (O) - [ -0.928522990000000, 0.103367110000000, 0.068089140000000 ] - [ 0.139427640000000, -2.071298390000000, -0.419273030000000 ] - [ 0.082829770000000, -0.451220660000000, -1.553925660000000 ]- # 15 (O) - [ -0.928522990000000, 0.103367110000000, -0.068089140000000 ] - [ 0.139427640000000, -2.071298390000000, 0.419273030000000 ] - [ -0.082829770000000, 0.451220660000000, -1.553925660000000 ]- # 16 (O) - [ -0.928522990000000, -0.103367110000000, -0.068089140000000 ] - [ -0.139427640000000, -2.071298390000000, -0.419273030000000 ] - [ -0.082829770000000, -0.451220660000000, -1.553925660000000 ]- # 17 (Ca) - [ 2.368563730000000, 0.000000000000000, -0.044580440000000 ] - [ 0.000000000000000, 2.627051930000000, 0.000000000000000 ] - [ 0.149629690000000, 0.000000000000000, 2.554009430000000 ]- # 18 (Ca) - [ 2.368563730000000, 0.000000000000000, -0.044580440000000 ] - [ 0.000000000000000, 2.627051930000000, 0.000000000000000 ] - [ 0.149629690000000, 0.000000000000000, 2.554009430000000 ]- # 19 (Ca) - [ 2.368563730000000, 0.000000000000000, 0.044580440000000 ] - [ 0.000000000000000, 2.627051930000000, 0.000000000000000 ] - [ -0.149629690000000, 0.000000000000000, 2.554009430000000 ]- # 20 (Ca) - [ 2.368563730000000, 0.000000000000000, 0.044580440000000 ] - [ 0.000000000000000, 2.627051930000000, 0.000000000000000 ] - [ -0.149629690000000, 0.000000000000000, 2.554009430000000 ]dielectric_constant: - [ 2.562892150000000, 0.000000000000000, 0.000000000000000 ] - 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