# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/94351b5f-a33c-475b-9b85-ffdc8f51619a/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 SrCa(CO3)2 / Pmc2_1 (26) / materials id 559653](https://mdr.nims.go.jp/datasets/e8d27a36-c296-4deb-a7bb-3e8378b41993) ## 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: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.242779370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.374961990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.293322210000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.112511210000000, 0.254459570000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.887488790000000, 0.754459570000000 ] mass: 87.620000 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.481010220000000, 0.549725060000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.518989780000000, 0.049725060000000 ] mass: 40.078000 - symbol: C # 5 coordinates: [ 0.500000000000000, 0.962255900000000, 0.076803730000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.500000000000000, 0.037744100000000, 0.576803730000000 ] mass: 12.010700 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.587222880000000, 0.338156150000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.000000000000000, 0.412777120000000, 0.838156150000000 ] mass: 12.010700 - symbol: O # 9 coordinates: [ 0.787721870000000, 0.491942670000000, 0.295795790000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.287018880000000, 0.861963800000000, 0.051625910000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.787721870000000, 0.508057330000000, 0.795795790000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.212278130000000, 0.491942670000000, 0.295795790000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.759944610000000, 0.424703210000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.712981120000000, 0.861963800000000, 0.051625910000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.712981120000000, 0.138036200000000, 0.551625910000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.153011900000000, 0.135308890000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.212278130000000, 0.508057330000000, 0.795795790000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.240055390000000, 0.924703210000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.846988100000000, 0.635308890000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.287018880000000, 0.138036200000000, 0.551625910000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.190738524249591, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.156863680374665, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.137111726481641 ] # c*unit_cell: lattice: - [ 5.242779370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.374961990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.293322210000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.112511210000000, 0.254459570000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.887488790000000, 0.754459570000000 ] mass: 87.620000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.481010220000000, 0.549725060000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.518989780000000, 0.049725060000000 ] mass: 40.078000 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.500000000000000, 0.962255900000000, 0.076803730000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.500000000000000, 0.037744100000000, 0.576803730000000 ] mass: 12.010700 reduced_to: 6 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.587222880000000, 0.338156150000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 8 coordinates: [ 0.000000000000000, 0.412777120000000, 0.838156150000000 ] mass: 12.010700 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.787721870000000, 0.491942670000000, 0.295795790000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.287018880000000, 0.861963800000000, 0.051625910000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.787721870000000, 0.508057330000000, 0.795795790000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.212278130000000, 0.491942670000000, 0.295795790000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.759944610000000, 0.424703210000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.712981120000000, 0.861963800000000, 0.051625910000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.712981120000000, 0.138036200000000, 0.551625910000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.153011900000000, 0.135308890000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.212278130000000, 0.508057330000000, 0.795795790000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.240055390000000, 0.924703210000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.846988100000000, 0.635308890000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.287018880000000, 0.138036200000000, 0.551625910000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.485558740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.749923980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.293322210000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.056255605000000, 0.254459570000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.056255605000000, 0.254459570000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.556255605000000, 0.254459570000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.556255605000000, 0.254459570000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.443744395000000, 0.754459570000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.443744395000000, 0.754459570000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.943744395000000, 0.754459570000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.943744395000000, 0.754459570000000 ] mass: 87.620000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.240505110000000, 0.549725060000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.240505110000000, 0.549725060000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.740505110000000, 0.549725060000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.740505110000000, 0.549725060000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.250000000000000, 0.259494890000000, 0.049725060000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.750000000000000, 0.259494890000000, 0.049725060000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.250000000000000, 0.759494890000000, 0.049725060000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.750000000000000, 0.759494890000000, 0.049725060000000 ] mass: 40.078000 reduced_to: 13 - symbol: C # 17 coordinates: [ 0.250000000000000, 0.481127950000000, 0.076803730000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.750000000000000, 0.481127950000000, 0.076803730000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 19 coordinates: [ 0.250000000000000, 0.981127950000000, 0.076803730000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 20 coordinates: [ 0.750000000000000, 0.981127950000000, 0.076803730000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 21 coordinates: [ 0.250000000000000, 0.018872050000000, 0.576803730000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.750000000000000, 0.018872050000000, 0.576803730000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 23 coordinates: [ 0.250000000000000, 0.518872050000000, 0.576803730000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 24 coordinates: [ 0.750000000000000, 0.518872050000000, 0.576803730000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 25 coordinates: [ 0.000000000000000, 0.293611440000000, 0.338156150000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.500000000000000, 0.293611440000000, 0.338156150000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.000000000000000, 0.793611440000000, 0.338156150000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 28 coordinates: [ 0.500000000000000, 0.793611440000000, 0.338156150000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 29 coordinates: [ 0.000000000000000, 0.206388560000000, 0.838156150000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.500000000000000, 0.206388560000000, 0.838156150000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 31 coordinates: [ 0.000000000000000, 0.706388560000000, 0.838156150000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 32 coordinates: [ 0.500000000000000, 0.706388560000000, 0.838156150000000 ] mass: 12.010700 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.393860935000000, 0.245971335000000, 0.295795790000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.893860935000000, 0.245971335000000, 0.295795790000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.393860935000000, 0.745971335000000, 0.295795790000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.893860935000000, 0.745971335000000, 0.295795790000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.143509440000000, 0.430981900000000, 0.051625910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.643509440000000, 0.430981900000000, 0.051625910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.143509440000000, 0.930981900000000, 0.051625910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.643509440000000, 0.930981900000000, 0.051625910000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.393860935000000, 0.254028665000000, 0.795795790000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.893860935000000, 0.254028665000000, 0.795795790000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.393860935000000, 0.754028665000000, 0.795795790000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.893860935000000, 0.754028665000000, 0.795795790000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.106139065000000, 0.245971335000000, 0.295795790000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.606139065000000, 0.245971335000000, 0.295795790000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.106139065000000, 0.745971335000000, 0.295795790000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.606139065000000, 0.745971335000000, 0.295795790000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.379972305000000, 0.424703210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.379972305000000, 0.424703210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.879972305000000, 0.424703210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.879972305000000, 0.424703210000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.356490560000000, 0.430981900000000, 0.051625910000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.856490560000000, 0.430981900000000, 0.051625910000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.356490560000000, 0.930981900000000, 0.051625910000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.856490560000000, 0.930981900000000, 0.051625910000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.356490560000000, 0.069018100000000, 0.551625910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.856490560000000, 0.069018100000000, 0.551625910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.356490560000000, 0.569018100000000, 0.551625910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.856490560000000, 0.569018100000000, 0.551625910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.076505950000000, 0.135308890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.076505950000000, 0.135308890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.576505950000000, 0.135308890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.576505950000000, 0.135308890000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.106139065000000, 0.254028665000000, 0.795795790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.606139065000000, 0.254028665000000, 0.795795790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.106139065000000, 0.754028665000000, 0.795795790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.606139065000000, 0.754028665000000, 0.795795790000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.120027695000000, 0.924703210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.120027695000000, 0.924703210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.620027695000000, 0.924703210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.620027695000000, 0.924703210000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.423494050000000, 0.635308890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.423494050000000, 0.635308890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.923494050000000, 0.635308890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.923494050000000, 0.635308890000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.143509440000000, 0.069018100000000, 0.551625910000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.643509440000000, 0.069018100000000, 0.551625910000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.143509440000000, 0.569018100000000, 0.551625910000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.643509440000000, 0.569018100000000, 0.551625910000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sr) - [ 2.561927870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.528600930000000, -0.287638420000000 ] - [ 0.000000000000000, 0.062103410000000, 2.565958340000000 ]- # 2 (Sr) - [ 2.561927870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.528600930000000, 0.287638420000000 ] - [ 0.000000000000000, -0.062103410000000, 2.565958340000000 ]- # 3 (Ca) - [ 2.524789600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.675058850000000, 0.006573700000000 ] - [ 0.000000000000000, 0.010167880000000, 2.412277440000000 ]- # 4 (Ca) - [ 2.524789600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.675058850000000, -0.006573700000000 ] - [ 0.000000000000000, -0.010167880000000, 2.412277440000000 ]- # 5 (C) - [ 3.041375700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.727565140000000, 0.870558860000000 ] - [ 0.000000000000000, 0.903586880000000, 0.482567920000000 ]- # 6 (C) - [ 3.041375700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.727565140000000, -0.870558860000000 ] - [ 0.000000000000000, -0.903586880000000, 0.482567920000000 ]- # 7 (C) - [ 3.204005980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.640490810000000, 1.263483940000000 ] - [ 0.000000000000000, 1.219353490000000, 0.890949650000000 ]- # 8 (C) - [ 3.204005980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.640490810000000, -1.263483940000000 ] - [ 0.000000000000000, -1.219353490000000, 0.890949650000000 ]- # 9 (O) - [ -2.355976620000000, -0.453420760000000, -0.306484680000000 ] - [ -0.506375020000000, -1.408538210000000, -0.221551860000000 ] - [ -0.275544080000000, -0.276764240000000, -1.149957200000000 ]- # 10 (O) - [ -2.147111010000000, -0.411884120000000, -0.213721760000000 ] - [ -0.371116470000000, -1.528668670000000, -0.243704080000000 ] - [ -0.219054080000000, -0.236772960000000, -0.915551260000000 ]- # 11 (O) - [ -2.355976620000000, 0.453420760000000, -0.306484680000000 ] - [ 0.506375020000000, -1.408538210000000, 0.221551860000000 ] - [ -0.275544080000000, 0.276764240000000, -1.149957200000000 ]- # 12 (O) - [ -2.355976620000000, 0.453420760000000, 0.306484680000000 ] - [ 0.506375020000000, -1.408538210000000, -0.221551860000000 ] - [ 0.275544080000000, -0.276764240000000, -1.149957200000000 ]- # 13 (O) - [ -1.023959450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.242323440000000, -0.738884080000000 ] - [ 0.000000000000000, -0.655162740000000, -1.351365390000000 ]- # 14 (O) - [ -2.147111010000000, 0.411884120000000, 0.213721760000000 ] - [ 0.371116470000000, -1.528668670000001, -0.243704080000000 ] - [ 0.219054080000000, -0.236772960000000, -0.915551260000000 ]- # 15 (O) - [ -2.147111010000000, -0.411884120000000, 0.213721760000000 ] - [ -0.371116470000000, -1.528668670000001, 0.243704080000000 ] - [ 0.219054080000000, 0.236772960000000, -0.915551260000000 ]- # 16 (O) - [ -1.301964440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.454978540000000, -0.379595700000000 ] - [ 0.000000000000000, -0.485693990000000, -0.869371040000000 ]- # 17 (O) - [ -2.355976620000000, -0.453420760000000, 0.306484680000000 ] - [ -0.506375020000000, -1.408538210000000, 0.221551860000000 ] - [ 0.275544080000000, 0.276764240000000, -1.149957200000000 ]- # 18 (O) - [ -1.023959450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.242323440000000, 0.738884080000000 ] - [ 0.000000000000000, 0.655162740000000, -1.351365390000000 ]- # 19 (O) - [ -1.301964440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.454978540000000, 0.379595700000000 ] - [ 0.000000000000000, 0.485693990000000, -0.869371040000000 ]- # 20 (O) - [ -2.147111010000000, 0.411884120000000, -0.213721760000000 ] - [ 0.371116470000000, -1.528668670000001, 0.243704080000000 ] - [ -0.219054080000000, 0.236772960000000, -0.915551260000000 ]dielectric_constant: - [ 3.066368260000000, 0.000000000000000, 0.000000000000000 ] - 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