# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b7489a6a-924b-4f6d-a210-643909836aa3/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 CaTaNO2 / Pmc2_1 (26) / materials id 556340](https://mdr.nims.go.jp/datasets/589cc4d7-adb3-4511-8f56-3158d1dc46ce) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.765167120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.532983430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.649079780000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.240471230000000, 0.449750570000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.759528770000000, 0.949750570000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.734432580000000, 0.037886630000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.265567420000000, 0.537886630000000 ] mass: 40.078000 - symbol: Ta # 5 coordinates: [ 0.754248950000000, 0.763890660000000, 0.489975500000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.754248950000000, 0.236109340000000, 0.989975500000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.245751050000000, 0.236109340000000, 0.989975500000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.245751050000000, 0.763890660000000, 0.489975500000000 ] mass: 180.947880 - symbol: N # 9 coordinates: [ 0.202354790000000, 0.963505250000000, 0.215096820000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.797645210000000, 0.036494750000000, 0.715096820000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.797645210000000, 0.963505250000000, 0.215096820000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.202354790000000, 0.036494750000000, 0.715096820000000 ] mass: 14.006700 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.832968730000000, 0.481321990000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.700511960000000, 0.539512450000000, 0.795228470000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.351043030000000, 0.030639210000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.167031270000000, 0.981321990000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.648956970000000, 0.530639210000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.299488040000000, 0.539512450000000, 0.795228470000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.700511960000000, 0.460487550000000, 0.295228470000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.299488040000000, 0.460487550000000, 0.295228470000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.128780229008130, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.180734320399004, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.177019981827908 ] # c*unit_cell: lattice: - [ 7.765167120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.532983430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.649079780000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.240471230000000, 0.449750570000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.759528770000000, 0.949750570000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.734432580000000, 0.037886630000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.265567420000000, 0.537886630000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.754248950000000, 0.763890660000000, 0.489975500000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.754248950000000, 0.236109340000000, 0.989975500000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.245751050000000, 0.236109340000000, 0.989975500000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.245751050000000, 0.763890660000000, 0.489975500000000 ] mass: 180.947880 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.202354790000000, 0.963505250000000, 0.215096820000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.797645210000000, 0.036494750000000, 0.715096820000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.797645210000000, 0.963505250000000, 0.215096820000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.202354790000000, 0.036494750000000, 0.715096820000000 ] mass: 14.006700 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.832968730000000, 0.481321990000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.700511960000000, 0.539512450000000, 0.795228470000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.351043030000000, 0.030639210000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.167031270000000, 0.981321990000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.648956970000000, 0.530639210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.299488040000000, 0.539512450000000, 0.795228470000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.700511960000000, 0.460487550000000, 0.295228470000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.299488040000000, 0.460487550000000, 0.295228470000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 7.765167120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.065966860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.298159560000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.120235615000000, 0.224875285000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.620235615000000, 0.224875285000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.120235615000000, 0.724875285000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.620235615000000, 0.724875285000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.379764385000000, 0.474875285000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.879764385000000, 0.474875285000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.379764385000000, 0.974875285000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.879764385000000, 0.974875285000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.500000000000000, 0.367216290000000, 0.018943315000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.867216290000000, 0.018943315000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.367216290000000, 0.518943315000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.867216290000000, 0.518943315000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.500000000000000, 0.132783710000000, 0.268943315000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.632783710000000, 0.268943315000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.500000000000000, 0.132783710000000, 0.768943315000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.632783710000000, 0.768943315000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ta # 17 coordinates: [ 0.754248950000000, 0.381945330000000, 0.244987750000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.754248950000000, 0.881945330000000, 0.244987750000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 19 coordinates: [ 0.754248950000000, 0.381945330000000, 0.744987750000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 20 coordinates: [ 0.754248950000000, 0.881945330000000, 0.744987750000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 21 coordinates: [ 0.754248950000000, 0.118054670000000, 0.494987750000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 22 coordinates: [ 0.754248950000000, 0.618054670000000, 0.494987750000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 23 coordinates: [ 0.754248950000000, 0.118054670000000, 0.994987750000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 24 coordinates: [ 0.754248950000000, 0.618054670000000, 0.994987750000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 25 coordinates: [ 0.245751050000000, 0.118054670000000, 0.494987750000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.245751050000000, 0.618054670000000, 0.494987750000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.245751050000000, 0.118054670000000, 0.994987750000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 28 coordinates: [ 0.245751050000000, 0.618054670000000, 0.994987750000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 29 coordinates: [ 0.245751050000000, 0.381945330000000, 0.244987750000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 30 coordinates: [ 0.245751050000000, 0.881945330000000, 0.244987750000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 31 coordinates: [ 0.245751050000000, 0.381945330000000, 0.744987750000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 32 coordinates: [ 0.245751050000000, 0.881945330000000, 0.744987750000000 ] mass: 180.947880 reduced_to: 29 - symbol: N # 33 coordinates: [ 0.202354790000000, 0.481752625000000, 0.107548410000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.202354790000000, 0.981752625000000, 0.107548410000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.202354790000000, 0.481752625000000, 0.607548410000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 36 coordinates: [ 0.202354790000000, 0.981752625000000, 0.607548410000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.797645210000000, 0.018247375000000, 0.357548410000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.797645210000000, 0.518247375000000, 0.357548410000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.797645210000000, 0.018247375000000, 0.857548410000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.797645210000000, 0.518247375000000, 0.857548410000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 41 coordinates: [ 0.797645210000000, 0.481752625000000, 0.107548410000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.797645210000000, 0.981752625000000, 0.107548410000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.797645210000000, 0.481752625000000, 0.607548410000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.797645210000000, 0.981752625000000, 0.607548410000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.202354790000000, 0.018247375000000, 0.357548410000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.202354790000000, 0.518247375000000, 0.357548410000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.202354790000000, 0.018247375000000, 0.857548410000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 48 coordinates: [ 0.202354790000000, 0.518247375000000, 0.857548410000000 ] mass: 14.006700 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.500000000000000, 0.416484365000000, 0.240660995000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.916484365000000, 0.240660995000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.500000000000000, 0.416484365000000, 0.740660995000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.916484365000000, 0.740660995000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.700511960000000, 0.269756225000000, 0.397614235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.700511960000000, 0.769756225000000, 0.397614235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.700511960000000, 0.269756225000000, 0.897614235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.700511960000000, 0.769756225000000, 0.897614235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.175521515000000, 0.015319605000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.675521515000000, 0.015319605000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.175521515000000, 0.515319605000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.675521515000000, 0.515319605000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.500000000000000, 0.083515635000000, 0.490660995000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.583515635000000, 0.490660995000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.500000000000000, 0.083515635000000, 0.990660995000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.583515635000000, 0.990660995000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.324478485000000, 0.265319605000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.000000000000000, 0.824478485000000, 0.265319605000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.324478485000000, 0.765319605000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.824478485000000, 0.765319605000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.299488040000000, 0.269756225000000, 0.397614235000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.299488040000000, 0.769756225000000, 0.397614235000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.299488040000000, 0.269756225000000, 0.897614235000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.299488040000000, 0.769756225000000, 0.897614235000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.700511960000000, 0.230243775000000, 0.147614235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.700511960000000, 0.730243775000000, 0.147614235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.700511960000000, 0.230243775000000, 0.647614235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.700511960000000, 0.730243775000000, 0.647614235000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.299488040000000, 0.230243775000000, 0.147614235000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.299488040000000, 0.730243775000000, 0.147614235000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.299488040000000, 0.230243775000000, 0.647614235000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.299488040000000, 0.730243775000000, 0.647614235000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ca) - [ 2.416447290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.366532560000000, 0.021298660000000 ] - [ 0.000000000000000, -0.224658230000000, 2.187813970000000 ]- # 2 (Ca) - [ 2.416447290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.366532560000000, -0.021298660000000 ] - [ 0.000000000000000, 0.224658230000000, 2.187813970000000 ]- # 3 (Ca) - [ 2.545536690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.431567270000000, 0.369616010000000 ] - [ 0.000000000000000, 0.208861980000000, 2.456529830000000 ]- # 4 (Ca) - [ 2.545536690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.431567270000000, -0.369616010000000 ] - [ 0.000000000000000, -0.208861980000000, 2.456529830000000 ]- # 5 (Ta) - [ 6.808608810000000, -0.637502400000000, 0.228863470000000 ] - [ 1.207642380000000, 7.672968360000000, -0.572313470000000 ] - [ 0.142576080000000, 0.966119450000000, 9.611592269999999 ]- # 6 (Ta) - [ 6.808608810000000, 0.637502400000000, 0.228863470000000 ] - [ -1.207642380000000, 7.672968360000001, 0.572313470000000 ] - [ 0.142576080000000, -0.966119450000000, 9.611592269999999 ]- # 7 (Ta) - [ 6.808608810000000, -0.637502400000000, -0.228863470000000 ] - [ 1.207642380000000, 7.672968360000001, 0.572313470000000 ] - [ -0.142576080000000, -0.966119450000000, 9.611592269999999 ]- # 8 (Ta) - [ 6.808608810000000, 0.637502400000000, -0.228863470000000 ] - [ -1.207642380000000, 7.672968360000001, -0.572313470000000 ] - [ -0.142576080000000, 0.966119450000000, 9.611592269999999 ]- # 9 (N) - [ -2.020700310000000, 0.098672490000000, -0.190657790000000 ] - [ 0.084122630000000, -3.696958090000000, 1.977297820000000 ] - [ -0.096738750000000, 3.253441750000001, -6.499245360000000 ]- # 10 (N) - [ -2.020700310000000, 0.098672490000000, 0.190657790000000 ] - [ 0.084122630000000, -3.696958090000001, -1.977297820000000 ] - [ 0.096738750000000, -3.253441750000002, -6.499245360000000 ]- # 11 (N) - [ -2.020700310000000, -0.098672490000000, 0.190657790000000 ] - [ -0.084122630000000, -3.696958090000001, 1.977297820000000 ] - [ 0.096738750000000, 3.253441750000002, -6.499245360000000 ]- # 12 (N) - [ -2.020700310000000, -0.098672490000000, -0.190657790000000 ] - [ -0.084122630000000, -3.696958090000001, -1.977297820000000 ] - [ -0.096738750000000, -3.253441750000002, -6.499245360000000 ]- # 13 (O) - [ -5.577933500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.874791780000000, -0.066063700000000 ] - [ 0.000000000000000, -0.214849680000000, -1.799914050000000 ]- # 14 (O) - [ -2.008511140000000, 0.092590820000000, 0.049831830000000 ] - [ 0.106708810000000, -4.267953370000000, 1.835264530000000 ] - [ 0.068845600000000, 1.333606190000000, -3.580195890000000 ]- # 15 (O) - [ -4.942845210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.339421820000000, -0.063672650000000 ] - [ 0.000000000000000, 0.234221000000000, -1.908731780000000 ]- # 16 (O) - [ -5.577933500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.874791780000000, 0.066063700000000 ] - [ 0.000000000000000, 0.214849680000000, -1.799914050000000 ]- # 17 (O) - [ -4.942845210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.339421820000000, 0.063672650000000 ] - [ 0.000000000000000, -0.234221000000000, -1.908731780000000 ]- # 18 (O) - [ -2.008511140000000, -0.092590820000000, -0.049831830000000 ] - [ -0.106708810000000, -4.267953370000000, 1.835264529999999 ] - [ -0.068845600000000, 1.333606190000000, -3.580195890000000 ]- # 19 (O) - [ -2.008511140000000, -0.092590820000000, 0.049831830000000 ] - [ -0.106708810000000, -4.267953370000000, -1.835264529999999 ] - [ 0.068845600000000, -1.333606190000000, -3.580195890000000 ]- # 20 (O) - [ -2.008511140000000, 0.092590820000000, -0.049831830000000 ] - [ 0.106708810000000, -4.267953370000000, -1.835264529999999 ] - [ -0.068845600000000, -1.333606190000000, -3.580195890000000 ]dielectric_constant: - [ 5.786869260000000, 0.000000000000000, 0.000000000000000 ] - 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