# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e9b4c25-ba81-4ce1-9d68-3ab47c5fb381/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 NdScO3 / Pnma (62) / materials id 31117](https://mdr.nims.go.jp/datasets/7bbcdf04-955f-4131-87f2-e8e6281400a0) ## 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: - [ 5.776510700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.977540020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.547130170000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.942467020000000, 0.750000000000000, 0.016477580000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.557532980000000, 0.250000000000000, 0.516477580000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.442467020000000, 0.750000000000000, 0.483522420000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.057532980000000, 0.250000000000000, 0.983522420000000 ] mass: 144.242000 - symbol: Sc # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: O # 9 coordinates: [ 0.541322280000000, 0.750000000000000, 0.889336030000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.958677720000000, 0.250000000000000, 0.389336030000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.041322280000000, 0.750000000000000, 0.610663970000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.458677720000000, 0.250000000000000, 0.110663970000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.299998030000000, 0.441393900000000, 0.698805650000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.200001970000000, 0.558606100000000, 0.198805650000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.799998030000000, 0.058606100000000, 0.801194350000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.700001970000000, 0.941393900000000, 0.301194350000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.700001970000000, 0.558606100000000, 0.301194350000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.799998030000000, 0.441393900000000, 0.801194350000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.200001970000000, 0.941393900000000, 0.198805650000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.299998030000000, 0.058606100000000, 0.698805650000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.173114887504666, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.125351925216666, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.180273397117703 ] # c*unit_cell: lattice: - [ 5.776510700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.977540020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.547130170000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.942467020000000, 0.750000000000000, 0.016477580000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.557532980000000, 0.250000000000000, 0.516477580000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.442467020000000, 0.750000000000000, 0.483522420000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.057532980000000, 0.250000000000000, 0.983522420000000 ] mass: 144.242000 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 6 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 7 - symbol: Sc # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.541322280000000, 0.750000000000000, 0.889336030000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.958677720000000, 0.250000000000000, 0.389336030000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.041322280000000, 0.750000000000000, 0.610663970000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.458677720000000, 0.250000000000000, 0.110663970000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.299998030000000, 0.441393900000000, 0.698805650000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.200001970000000, 0.558606100000000, 0.198805650000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.799998030000000, 0.058606100000000, 0.801194350000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.700001970000000, 0.941393900000000, 0.301194350000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.700001970000000, 0.558606100000000, 0.301194350000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.799998030000000, 0.441393900000000, 0.801194350000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.200001970000000, 0.941393900000000, 0.198805650000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.299998030000000, 0.058606100000000, 0.698805650000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.553021400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.977540020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.094260340000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.471233510000000, 0.750000000000000, 0.008238790000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.971233510000000, 0.750000000000000, 0.008238790000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.471233510000000, 0.750000000000000, 0.508238790000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 4 coordinates: [ 0.971233510000000, 0.750000000000000, 0.508238790000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 5 coordinates: [ 0.278766490000000, 0.250000000000000, 0.258238790000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.778766490000000, 0.250000000000000, 0.258238790000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 7 coordinates: [ 0.278766490000000, 0.250000000000000, 0.758238790000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 8 coordinates: [ 0.778766490000000, 0.250000000000000, 0.758238790000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 9 coordinates: [ 0.221233510000000, 0.750000000000000, 0.241761210000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.721233510000000, 0.750000000000000, 0.241761210000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 11 coordinates: [ 0.221233510000000, 0.750000000000000, 0.741761210000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 12 coordinates: [ 0.721233510000000, 0.750000000000000, 0.741761210000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 13 coordinates: [ 0.028766490000000, 0.250000000000000, 0.491761210000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 14 coordinates: [ 0.528766490000000, 0.250000000000000, 0.491761210000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 15 coordinates: [ 0.028766490000000, 0.250000000000000, 0.991761210000000 ] mass: 144.242000 reduced_to: 13 - symbol: Nd # 16 coordinates: [ 0.528766490000000, 0.250000000000000, 0.991761210000000 ] mass: 144.242000 reduced_to: 13 - symbol: Sc # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.270661140000000, 0.750000000000000, 0.444668015000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.770661140000000, 0.750000000000000, 0.444668015000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.270661140000000, 0.750000000000000, 0.944668015000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.770661140000000, 0.750000000000000, 0.944668015000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.479338860000000, 0.250000000000000, 0.194668015000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.979338860000000, 0.250000000000000, 0.194668015000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.479338860000000, 0.250000000000000, 0.694668015000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.979338860000000, 0.250000000000000, 0.694668015000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.020661140000000, 0.750000000000000, 0.305331985000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.520661140000000, 0.750000000000000, 0.305331985000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.020661140000000, 0.750000000000000, 0.805331985000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.520661140000000, 0.750000000000000, 0.805331985000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.229338860000000, 0.250000000000000, 0.055331985000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.729338860000000, 0.250000000000000, 0.055331985000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.229338860000000, 0.250000000000000, 0.555331985000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.729338860000000, 0.250000000000000, 0.555331985000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.149999015000000, 0.441393900000000, 0.349402825000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.649999015000000, 0.441393900000000, 0.349402825000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.149999015000000, 0.441393900000000, 0.849402825000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.649999015000000, 0.441393900000000, 0.849402825000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.100000985000000, 0.558606100000000, 0.099402825000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.600000985000000, 0.558606100000000, 0.099402825000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.100000985000000, 0.558606100000000, 0.599402825000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.600000985000000, 0.558606100000000, 0.599402825000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.399999015000000, 0.058606100000000, 0.400597175000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.899999015000000, 0.058606100000000, 0.400597175000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.399999015000000, 0.058606100000000, 0.900597175000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.899999015000000, 0.058606100000000, 0.900597175000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.350000985000000, 0.941393900000000, 0.150597175000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.850000985000000, 0.941393900000000, 0.150597175000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.350000985000000, 0.941393900000000, 0.650597175000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.850000985000000, 0.941393900000000, 0.650597175000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.350000985000000, 0.558606100000000, 0.150597175000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.850000985000000, 0.558606100000000, 0.150597175000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.350000985000000, 0.558606100000000, 0.650597175000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.850000985000000, 0.558606100000000, 0.650597175000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.399999015000000, 0.441393900000000, 0.400597175000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.899999015000000, 0.441393900000000, 0.400597175000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.399999015000000, 0.441393900000000, 0.900597175000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.899999015000000, 0.441393900000000, 0.900597175000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.100000985000000, 0.941393900000000, 0.099402825000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.600000985000000, 0.941393900000000, 0.099402825000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.100000985000000, 0.941393900000000, 0.599402825000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.600000985000000, 0.941393900000000, 0.599402825000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.149999015000000, 0.058606100000000, 0.349402825000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.649999015000000, 0.058606100000000, 0.349402825000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.149999015000000, 0.058606100000000, 0.849402825000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.649999015000000, 0.058606100000000, 0.849402825000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Nd) - [ 4.077166810000000, 0.000000000000000, 0.094461770000000 ] - [ 0.000000000000000, 3.628827490000000, 0.000000000000000 ] - [ 0.282468480000000, 0.000000000000000, 4.213442130000000 ]- # 2 (Nd) - [ 4.077166810000000, 0.000000000000000, -0.094461770000000 ] - [ 0.000000000000000, 3.628827490000001, 0.000000000000000 ] - [ -0.282468480000000, 0.000000000000000, 4.213442130000000 ]- # 3 (Nd) - [ 4.077166810000000, 0.000000000000000, -0.094461770000000 ] - [ 0.000000000000000, 3.628827490000001, 0.000000000000000 ] - [ -0.282468480000000, 0.000000000000000, 4.213442130000000 ]- # 4 (Nd) - [ 4.077166810000000, 0.000000000000000, 0.094461770000000 ] - [ 0.000000000000000, 3.628827490000001, 0.000000000000000 ] - [ 0.282468480000000, 0.000000000000000, 4.213442130000000 ]- # 5 (Sc) - [ 4.103398690000000, 0.160121180000000, -0.137884710000000 ] - [ 0.129063670000000, 4.023093280000000, 0.112501060000000 ] - [ -0.153091940000000, 0.162339130000000, 4.059394030000000 ]- # 6 (Sc) - [ 4.103398690000000, 0.160121180000000, 0.137884710000000 ] - [ 0.129063670000000, 4.023093280000000, -0.112501060000000 ] - [ 0.153091940000000, -0.162339130000000, 4.059394030000000 ]- # 7 (Sc) - [ 4.103398690000000, -0.160121180000000, 0.137884710000000 ] - [ -0.129063670000000, 4.023093280000000, 0.112501060000000 ] - [ 0.153091940000000, 0.162339130000000, 4.059394030000000 ]- # 8 (Sc) - [ 4.103398690000000, -0.160121180000000, -0.137884710000000 ] - [ -0.129063670000000, 4.023093280000000, -0.112501060000000 ] - [ -0.153091940000000, -0.162339130000000, 4.059394030000000 ]- # 9 (O) - [ -2.222119610000000, 0.000000000000000, -0.398107000000000 ] - [ 0.000000000000000, -3.178780400000000, 0.000000000000000 ] - [ -0.396246150000000, 0.000000000000000, -2.698536770000000 ]- # 10 (O) - [ -2.222119610000000, 0.000000000000000, 0.398107000000000 ] - [ 0.000000000000000, -3.178780400000001, 0.000000000000000 ] - [ 0.396246150000000, 0.000000000000000, -2.698536770000000 ]- # 11 (O) - [ -2.222119610000000, 0.000000000000000, 0.398107000000000 ] - [ 0.000000000000000, -3.178780400000001, 0.000000000000000 ] - [ 0.396246150000000, 0.000000000000000, -2.698536770000000 ]- # 12 (O) - [ -2.222119610000000, 0.000000000000000, -0.398107000000000 ] - [ 0.000000000000000, -3.178780400000001, 0.000000000000000 ] - [ -0.396246150000000, 0.000000000000000, -2.698536770000000 ]- # 13 (O) - [ -2.979222940000000, 0.178886830000000, -0.445955910000000 ] - [ 0.222876900000000, -2.236570180000000, -0.000694120000000 ] - [ -0.416566950000000, 0.041456060000000, -2.787149690000000 ]- # 14 (O) - [ -2.979222940000000, 0.178886830000000, 0.445955910000000 ] - [ 0.222876900000000, -2.236570180000000, 0.000694120000000 ] - [ 0.416566950000000, -0.041456060000000, -2.787149690000000 ]- # 15 (O) - [ -2.979222940000000, -0.178886830000000, 0.445955910000000 ] - [ -0.222876900000000, -2.236570180000000, -0.000694120000000 ] - [ 0.416566950000000, 0.041456060000000, -2.787149690000000 ]- # 16 (O) - [ -2.979222940000000, -0.178886830000000, -0.445955910000000 ] - [ -0.222876900000000, -2.236570180000000, 0.000694120000000 ] - [ -0.416566950000000, -0.041456060000000, -2.787149690000000 ]- # 17 (O) - [ -2.979222940000000, 0.178886830000000, -0.445955910000000 ] - [ 0.222876900000000, -2.236570180000000, -0.000694120000000 ] - [ -0.416566950000000, 0.041456060000000, -2.787149690000000 ]- # 18 (O) - [ -2.979222940000000, 0.178886830000000, 0.445955910000000 ] - [ 0.222876900000000, -2.236570180000000, 0.000694120000000 ] - [ 0.416566950000000, -0.041456060000000, -2.787149690000000 ]- # 19 (O) - [ -2.979222940000000, -0.178886830000000, 0.445955910000000 ] - [ -0.222876900000000, -2.236570180000000, -0.000694120000000 ] - [ 0.416566950000000, 0.041456060000000, -2.787149690000000 ]- # 20 (O) - [ -2.979222940000000, -0.178886830000000, -0.445955910000000 ] - [ -0.222876900000000, -2.236570180000000, 0.000694120000000 ] - [ -0.416566950000000, -0.041456060000000, -2.787149690000000 ]dielectric_constant: - [ 5.020590250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.789612090000000, 0.000000000000000 ] - 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