# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a8b05a9-9f4f-49f4-985a-532b539524d4/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 SmInO3 / Pnma (62) / materials id 752437](https://mdr.nims.go.jp/datasets/c83aac64-7afb-41e7-81e7-fd46a70ccfcf) ## 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: - [ 5.888388930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.121912810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.554072790000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.065899860000000, 0.750000000000000, 0.977170790000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.434100140000000, 0.250000000000000, 0.477170790000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.565899860000000, 0.750000000000000, 0.522829210000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.934100140000000, 0.250000000000000, 0.022829210000000 ] mass: 150.360000 - symbol: In # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: O # 9 coordinates: [ 0.059730930000000, 0.250000000000000, 0.634816750000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.193220730000000, 0.069783570000000, 0.189307740000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.193220730000000, 0.430216430000000, 0.189307740000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.306779270000000, 0.930216430000000, 0.689307740000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.306779270000000, 0.569783570000000, 0.689307740000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.440269070000000, 0.750000000000000, 0.134816750000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.559730930000000, 0.250000000000000, 0.865183250000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.693220730000000, 0.430216430000000, 0.310692260000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.693220730000000, 0.069783570000000, 0.310692260000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.806779270000000, 0.569783570000000, 0.810692260000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.806779270000000, 0.930216430000000, 0.810692260000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.940269070000000, 0.750000000000000, 0.365183250000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.169825738735637, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123123705387327, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.180048054429622 ] # c*unit_cell: lattice: - [ 5.888388930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.121912810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.554072790000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.065899860000000, 0.750000000000000, 0.977170790000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.434100140000000, 0.250000000000000, 0.477170790000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.565899860000000, 0.750000000000000, 0.522829210000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.934100140000000, 0.250000000000000, 0.022829210000000 ] mass: 150.360000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.059730930000000, 0.250000000000000, 0.634816750000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.193220730000000, 0.069783570000000, 0.189307740000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.193220730000000, 0.430216430000000, 0.189307740000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.306779270000000, 0.930216430000000, 0.689307740000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.306779270000000, 0.569783570000000, 0.689307740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.440269070000000, 0.750000000000000, 0.134816750000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.559730930000000, 0.250000000000000, 0.865183250000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.693220730000000, 0.430216430000000, 0.310692260000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.693220730000000, 0.069783570000000, 0.310692260000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.806779270000000, 0.569783570000000, 0.810692260000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.806779270000000, 0.930216430000000, 0.810692260000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.940269070000000, 0.750000000000000, 0.365183250000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.776777859999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.121912810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.108145580000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.032949930000000, 0.750000000000000, 0.488585395000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.532949930000000, 0.750000000000000, 0.488585395000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.032949930000000, 0.750000000000000, 0.988585395000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.532949930000000, 0.750000000000000, 0.988585395000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 5 coordinates: [ 0.217050070000000, 0.250000000000000, 0.238585395000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.717050070000000, 0.250000000000000, 0.238585395000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.217050070000000, 0.250000000000000, 0.738585395000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 8 coordinates: [ 0.717050070000000, 0.250000000000000, 0.738585395000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 9 coordinates: [ 0.282949930000000, 0.750000000000000, 0.261414605000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.782949930000000, 0.750000000000000, 0.261414605000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.282949930000000, 0.750000000000000, 0.761414605000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 12 coordinates: [ 0.782949930000000, 0.750000000000000, 0.761414605000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 13 coordinates: [ 0.467050070000000, 0.250000000000000, 0.011414605000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.967050070000000, 0.250000000000000, 0.011414605000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 15 coordinates: [ 0.467050070000000, 0.250000000000000, 0.511414605000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 16 coordinates: [ 0.967050070000000, 0.250000000000000, 0.511414605000000 ] mass: 150.360000 reduced_to: 13 - symbol: In # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.029865465000000, 0.250000000000000, 0.317408375000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.529865465000000, 0.250000000000000, 0.317408375000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.029865465000000, 0.250000000000000, 0.817408375000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.529865465000000, 0.250000000000000, 0.817408375000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.096610365000000, 0.069783570000000, 0.094653870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.596610365000000, 0.069783570000000, 0.094653870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.096610365000000, 0.069783570000000, 0.594653870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.596610365000000, 0.069783570000000, 0.594653870000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.096610365000000, 0.430216430000000, 0.094653870000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.596610365000000, 0.430216430000000, 0.094653870000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.096610365000000, 0.430216430000000, 0.594653870000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.596610365000000, 0.430216430000000, 0.594653870000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.153389635000000, 0.930216430000000, 0.344653870000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.653389635000000, 0.930216430000000, 0.344653870000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.153389635000000, 0.930216430000000, 0.844653870000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.653389635000000, 0.930216430000000, 0.844653870000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.153389635000000, 0.569783570000000, 0.344653870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.653389635000000, 0.569783570000000, 0.344653870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.153389635000000, 0.569783570000000, 0.844653870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.653389635000000, 0.569783570000000, 0.844653870000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.220134535000000, 0.750000000000000, 0.067408375000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.720134535000000, 0.750000000000000, 0.067408375000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.220134535000000, 0.750000000000000, 0.567408375000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.720134535000000, 0.750000000000000, 0.567408375000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.279865465000000, 0.250000000000000, 0.432591625000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.779865465000000, 0.250000000000000, 0.432591625000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.279865465000000, 0.250000000000000, 0.932591625000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.779865465000000, 0.250000000000000, 0.932591625000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.346610365000000, 0.430216430000000, 0.155346130000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.846610365000000, 0.430216430000000, 0.155346130000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.346610365000000, 0.430216430000000, 0.655346130000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.846610365000000, 0.430216430000000, 0.655346130000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.346610365000000, 0.069783570000000, 0.155346130000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.846610365000000, 0.069783570000000, 0.155346130000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.346610365000000, 0.069783570000000, 0.655346130000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.846610365000000, 0.069783570000000, 0.655346130000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.403389635000000, 0.569783570000000, 0.405346130000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.903389635000000, 0.569783570000000, 0.405346130000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.403389635000000, 0.569783570000000, 0.905346130000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.903389635000000, 0.569783570000000, 0.905346130000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.403389635000000, 0.930216430000000, 0.405346130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.903389635000000, 0.930216430000000, 0.405346130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.403389635000000, 0.930216430000000, 0.905346130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.903389635000000, 0.930216430000000, 0.905346130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.470134535000000, 0.750000000000000, 0.182591625000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.970134535000000, 0.750000000000000, 0.182591625000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.470134535000000, 0.750000000000000, 0.682591625000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.970134535000000, 0.750000000000000, 0.682591625000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sm) - [ 4.177923960000000, 0.000000000000000, 0.132047260000000 ] - [ 0.000000000000000, 3.455416080000000, 0.000000000000000 ] - [ 0.226328130000000, 0.000000000000000, 4.108396850000000 ]- # 2 (Sm) - [ 4.177923960000000, 0.000000000000000, -0.132047260000000 ] - [ 0.000000000000000, 3.455416080000000, 0.000000000000000 ] - [ -0.226328130000000, 0.000000000000000, 4.108396850000000 ]- # 3 (Sm) - [ 4.177923960000000, 0.000000000000000, -0.132047260000000 ] - [ 0.000000000000000, 3.455416080000000, 0.000000000000000 ] - [ -0.226328130000000, 0.000000000000000, 4.108396850000000 ]- # 4 (Sm) - [ 4.177923960000000, 0.000000000000000, 0.132047260000000 ] - [ 0.000000000000000, 3.455416080000000, 0.000000000000000 ] - [ 0.226328130000000, 0.000000000000000, 4.108396850000000 ]- # 5 (In) - [ 3.362551760000000, -0.085929840000000, 0.087547930000000 ] - [ -0.085814790000000, 3.313113660000000, -0.028630320000000 ] - [ 0.152014240000000, 0.160318630000000, 3.269916860000000 ]- # 6 (In) - [ 3.362551760000000, 0.085929840000000, 0.087547930000000 ] - [ 0.085814790000000, 3.313113660000000, 0.028630320000000 ] - [ 0.152014240000000, -0.160318630000000, 3.269916860000000 ]- # 7 (In) - [ 3.362551760000000, -0.085929840000000, -0.087547930000000 ] - [ -0.085814790000000, 3.313113660000000, 0.028630320000000 ] - [ -0.152014240000000, -0.160318630000000, 3.269916860000000 ]- # 8 (In) - [ 3.362551760000000, 0.085929840000000, -0.087547930000000 ] - [ 0.085814790000000, 3.313113660000000, -0.028630320000000 ] - [ -0.152014240000000, 0.160318630000000, 3.269916860000000 ]- # 9 (O) - [ -2.229526580000000, 0.000000000000000, 0.564412310000000 ] - [ 0.000000000000000, -2.371882610000000, 0.000000000000000 ] - [ 0.521775010000000, 0.000000000000000, -2.722258100000000 ]- # 10 (O) - [ -2.655474570000000, 0.205561570000000, 0.025873880000000 ] - [ 0.265587570000000, -2.198323560000000, -0.030304280000000 ] - [ -0.000147940000000, -0.044444150000000, -2.328027810000000 ]- # 11 (O) - [ -2.655474570000000, -0.205561570000000, 0.025873880000000 ] - [ -0.265587570000000, -2.198323560000000, 0.030304280000000 ] - [ -0.000147940000000, 0.044444150000000, -2.328027810000000 ]- # 12 (O) - [ -2.655474570000000, 0.205561570000000, -0.025873880000000 ] - [ 0.265587570000000, -2.198323560000000, 0.030304280000000 ] - [ 0.000147940000000, 0.044444150000000, -2.328027810000000 ]- # 13 (O) - [ -2.655474570000000, -0.205561570000000, -0.025873880000000 ] - [ -0.265587570000000, -2.198323560000000, -0.030304280000000 ] - [ 0.000147940000000, -0.044444150000000, -2.328027810000000 ]- # 14 (O) - [ -2.229526580000000, 0.000000000000000, -0.564412310000000 ] - [ 0.000000000000000, -2.371882610000000, 0.000000000000000 ] - [ -0.521775010000000, 0.000000000000000, -2.722258100000000 ]- # 15 (O) - [ -2.229526580000000, 0.000000000000000, -0.564412310000000 ] - [ 0.000000000000000, -2.371882610000000, 0.000000000000000 ] - [ -0.521775010000000, 0.000000000000000, -2.722258100000000 ]- # 16 (O) - [ -2.655474570000000, -0.205561570000000, -0.025873880000000 ] - [ -0.265587570000000, -2.198323560000000, -0.030304280000000 ] - [ 0.000147940000000, -0.044444150000000, -2.328027810000000 ]- # 17 (O) - [ -2.655474570000000, 0.205561570000000, -0.025873880000000 ] - [ 0.265587570000000, -2.198323560000000, 0.030304280000000 ] - [ 0.000147940000000, 0.044444150000000, -2.328027810000000 ]- # 18 (O) - [ -2.655474570000000, -0.205561570000000, 0.025873880000000 ] - [ -0.265587570000000, -2.198323560000000, 0.030304280000000 ] - [ -0.000147940000000, 0.044444150000000, -2.328027810000000 ]- # 19 (O) - [ -2.655474570000000, 0.205561570000000, 0.025873880000000 ] - [ 0.265587570000000, -2.198323560000000, -0.030304280000000 ] - [ -0.000147940000000, -0.044444150000000, -2.328027810000000 ]- # 20 (O) - [ -2.229526580000000, 0.000000000000000, 0.564412310000000 ] - [ 0.000000000000000, -2.371882610000000, 0.000000000000000 ] - [ 0.521775010000000, 0.000000000000000, -2.722258100000000 ]dielectric_constant: - [ 4.873225920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.637233910000000, 0.000000000000000 ] - 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