# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8f21d702-6f76-4ac6-98e7-eec3f9ef5a99/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 CaBiO3 / P2_1/c (14) / materials id 755893](https://mdr.nims.go.jp/datasets/d45d81c9-abe4-42da-832c-646ec3d12893) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.742972820000000, 0.000000000000000, 0.016032180000000 ] # a - [ 0.000000000000000, 6.011330680000000, 0.000000000000000 ] # b - [ -5.715608600000000, 0.000000000000000, 8.289896150000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.271832350000000, 0.057017370000000, 0.255304780000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.728167650000000, 0.557017370000000, 0.244695220000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.271832350000000, 0.442982630000000, 0.755304780000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.728167650000000, 0.942982630000000, 0.744695220000000 ] mass: 40.078000 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: O # 9 coordinates: [ 0.898371280000000, 0.571234050000000, 0.762919820000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.256516150000000, 0.794133720000000, 0.079798250000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.634024590000000, 0.818636230000000, 0.436709090000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.365975410000000, 0.318636230000000, 0.063290910000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.743483850000000, 0.294133720000000, 0.420201750000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.101628720000000, 0.071234050000000, 0.737080180000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.898371280000000, 0.928765950000000, 0.262919820000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.256516150000000, 0.705866280000000, 0.579798250000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.634024590000000, 0.681363770000000, 0.936709090000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.365975410000000, 0.181363770000000, 0.563290910000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.743483850000000, 0.205866280000000, 0.920201750000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.101628720000000, 0.428765950000000, 0.237080180000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.173791344905048, 0.000000000000000, 0.119823371435703 ] # a* - [ 0.000000000000000, 0.166352518807034, 0.000000000000000 ] # b* - [ -0.000336102415946, 0.000000000000000, 0.120397041420228 ] # c*unit_cell: lattice: - [ 5.742972820000000, 0.000000000000000, 0.016032180000000 ] # a - [ 0.000000000000000, 6.011330680000000, 0.000000000000000 ] # b - [ -5.715608600000000, 0.000000000000000, 8.289896150000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.271832350000000, 0.057017370000000, 0.255304780000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.728167650000000, 0.557017370000000, 0.244695220000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.271832350000000, 0.442982630000000, 0.755304780000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.728167650000000, 0.942982630000000, 0.744695220000000 ] mass: 40.078000 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.898371280000000, 0.571234050000000, 0.762919820000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.256516150000000, 0.794133720000000, 0.079798250000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.634024590000000, 0.818636230000000, 0.436709090000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.365975410000000, 0.318636230000000, 0.063290910000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.743483850000000, 0.294133720000000, 0.420201750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.101628720000000, 0.071234050000000, 0.737080180000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.898371280000000, 0.928765950000000, 0.262919820000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.256516150000000, 0.705866280000000, 0.579798250000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.634024590000000, 0.681363770000000, 0.936709090000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.365975410000000, 0.181363770000000, 0.563290910000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.743483850000000, 0.205866280000000, 0.920201750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.101628720000000, 0.428765950000000, 0.237080180000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.485945640000001, 0.000000000000000, 0.032064360000000 ] # a - [ 0.000000000000000, 12.022661360000001, 0.000000000000000 ] # b - [ -5.715608600000000, 0.000000000000000, 8.289896150000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.135916175000000, 0.028508685000000, 0.255304780000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.635916175000000, 0.028508685000000, 0.255304780000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.135916175000000, 0.528508685000000, 0.255304780000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.635916175000000, 0.528508685000000, 0.255304780000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.364083825000000, 0.278508685000000, 0.244695220000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.864083825000000, 0.278508685000000, 0.244695220000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.364083825000000, 0.778508685000000, 0.244695220000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.864083825000000, 0.778508685000000, 0.244695220000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.135916175000000, 0.221491315000000, 0.755304780000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.635916175000000, 0.221491315000000, 0.755304780000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.135916175000000, 0.721491315000000, 0.755304780000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.635916175000000, 0.721491315000000, 0.755304780000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.364083825000000, 0.471491315000000, 0.744695220000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.864083825000000, 0.471491315000000, 0.744695220000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.364083825000000, 0.971491315000000, 0.744695220000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.864083825000000, 0.971491315000000, 0.744695220000000 ] mass: 40.078000 reduced_to: 13 - symbol: Bi # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.449185640000000, 0.285617025000000, 0.762919820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.949185640000000, 0.285617025000000, 0.762919820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.449185640000000, 0.785617025000000, 0.762919820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.949185640000000, 0.785617025000000, 0.762919820000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.128258075000000, 0.397066860000000, 0.079798250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.628258075000000, 0.397066860000000, 0.079798250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.128258075000000, 0.897066860000000, 0.079798250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.628258075000000, 0.897066860000000, 0.079798250000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.317012295000000, 0.409318115000000, 0.436709090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.817012295000000, 0.409318115000000, 0.436709090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.317012295000000, 0.909318115000000, 0.436709090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.817012295000000, 0.909318115000000, 0.436709090000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.182987705000000, 0.159318115000000, 0.063290910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.682987705000000, 0.159318115000000, 0.063290910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.182987705000000, 0.659318115000000, 0.063290910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.682987705000000, 0.659318115000000, 0.063290910000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.371741925000000, 0.147066860000000, 0.420201750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.871741925000000, 0.147066860000000, 0.420201750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.371741925000000, 0.647066860000000, 0.420201750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.871741925000000, 0.647066860000000, 0.420201750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.050814360000000, 0.035617025000000, 0.737080180000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.550814360000000, 0.035617025000000, 0.737080180000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.050814360000000, 0.535617025000000, 0.737080180000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.550814360000000, 0.535617025000000, 0.737080180000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.449185640000000, 0.464382975000000, 0.262919820000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.949185640000000, 0.464382975000000, 0.262919820000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.449185640000000, 0.964382975000000, 0.262919820000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.949185640000000, 0.964382975000000, 0.262919820000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.128258075000000, 0.352933140000000, 0.579798250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.628258075000000, 0.352933140000000, 0.579798250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.128258075000000, 0.852933140000000, 0.579798250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.628258075000000, 0.852933140000000, 0.579798250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.317012295000000, 0.340681885000000, 0.936709090000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.817012295000000, 0.340681885000000, 0.936709090000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.317012295000000, 0.840681885000000, 0.936709090000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.817012295000000, 0.840681885000000, 0.936709090000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.182987705000000, 0.090681885000000, 0.563290910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.682987705000000, 0.090681885000000, 0.563290910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.182987705000000, 0.590681885000000, 0.563290910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.682987705000000, 0.590681885000000, 0.563290910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.371741925000000, 0.102933140000000, 0.920201750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.871741925000000, 0.102933140000000, 0.920201750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.371741925000000, 0.602933140000000, 0.920201750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.871741925000000, 0.602933140000000, 0.920201750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.050814360000000, 0.214382975000000, 0.237080180000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.550814360000000, 0.214382975000000, 0.237080180000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.050814360000000, 0.714382975000000, 0.237080180000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.550814360000000, 0.714382975000000, 0.237080180000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ca) - [ 2.473266590000000, -0.081396390000000, 0.057040800000000 ] - [ -0.357020190000000, 2.528753580000000, 0.122540160000000 ] - [ -0.064510050000000, 0.069806160000000, 2.300549910000000 ]- # 2 (Ca) - [ 2.473266590000000, 0.081396390000000, 0.057040800000000 ] - [ 0.357020190000000, 2.528753580000000, -0.122540160000000 ] - [ -0.064510050000000, -0.069806160000000, 2.300549910000000 ]- # 3 (Ca) - [ 2.473266590000000, 0.081396390000000, 0.057040800000000 ] - [ 0.357020190000000, 2.528753580000000, -0.122540160000000 ] - [ -0.064510050000000, -0.069806160000000, 2.300549910000000 ]- # 4 (Ca) - [ 2.473266590000000, -0.081396390000000, 0.057040800000000 ] - [ -0.357020190000000, 2.528753580000000, 0.122540160000000 ] - [ -0.064510050000000, 0.069806160000000, 2.300549910000000 ]- # 5 (Bi) - [ 4.605297030000000, 0.294385750000000, -0.487584100000000 ] - [ -0.297677460000000, 5.001256770000000, 0.490627530000000 ] - [ 0.573197010000000, 0.478065220000000, 4.562548990000000 ]- # 6 (Bi) - [ 5.684475870000000, 0.757687460000000, 1.484329620000000 ] - [ -1.008535310000000, 5.725907220000000, -0.012275620000000 ] - [ -1.074969370000000, -0.745939270000000, 5.352454080000000 ]- # 7 (Bi) - [ 5.684475870000000, -0.757687460000000, 1.484329620000000 ] - [ 1.008535310000000, 5.725907220000000, 0.012275620000000 ] - [ -1.074969370000000, 0.745939270000000, 5.352454080000000 ]- # 8 (Bi) - [ 4.605297030000000, -0.294385750000000, -0.487584100000000 ] - [ 0.297677460000000, 5.001256770000000, -0.490627530000000 ] - [ 0.573197010000000, -0.478065220000000, 4.562548990000000 ]- # 9 (O) - [ -2.045100970000000, 0.063510170000000, 0.258528100000000 ] - [ 0.327120160000000, -1.724795130000000, 0.081963540000000 ] - [ 0.373905870000000, 0.254697120000000, -3.725667420000000 ]- # 10 (O) - [ -2.497180070000000, -0.980722930000000, -0.401774270000000 ] - [ -0.988918550000000, -3.424634230000000, -0.337117030000000 ] - [ -0.010791320000000, -0.452728080000000, -1.839966310000000 ]- # 11 (O) - [ -3.075871990000000, -1.008240400000000, -0.412167390000000 ] - [ -1.233631970000000, -2.742906210000000, -0.097528810000000 ] - [ -0.047718310000000, -0.152650590000000, -1.692417700000000 ]- # 12 (O) - [ -3.075871990000000, 1.008240400000000, -0.412167390000000 ] - [ 1.233631970000000, -2.742906210000000, 0.097528810000000 ] - [ -0.047718310000000, 0.152650590000000, -1.692417700000000 ]- # 13 (O) - [ -2.497180070000000, 0.980722930000000, -0.401774270000000 ] - [ 0.988918550000000, -3.424634230000000, 0.337117030000000 ] - [ -0.010791320000000, 0.452728080000000, -1.839966310000000 ]- # 14 (O) - [ -2.045100970000000, -0.063510170000000, 0.258528100000000 ] - [ -0.327120160000000, -1.724795130000000, -0.081963540000000 ] - [ 0.373905870000000, -0.254697120000000, -3.725667420000000 ]- # 15 (O) - [ -2.045100970000000, -0.063510170000000, 0.258528100000000 ] - [ -0.327120160000000, -1.724795130000000, -0.081963540000000 ] - [ 0.373905870000000, -0.254697120000000, -3.725667420000000 ]- # 16 (O) - [ -2.497180070000000, 0.980722930000000, -0.401774270000000 ] - [ 0.988918550000000, -3.424634230000000, 0.337117030000000 ] - [ -0.010791320000000, 0.452728080000000, -1.839966310000000 ]- # 17 (O) - [ -3.075871990000000, 1.008240400000000, -0.412167390000000 ] - [ 1.233631970000000, -2.742906210000000, 0.097528810000000 ] - [ -0.047718310000000, 0.152650590000000, -1.692417700000000 ]- # 18 (O) - [ -3.075871990000000, -1.008240400000000, -0.412167390000000 ] - [ -1.233631970000000, -2.742906210000000, -0.097528810000000 ] - [ -0.047718310000000, -0.152650590000000, -1.692417700000000 ]- # 19 (O) - [ -2.497180070000000, -0.980722930000000, -0.401774270000000 ] - [ -0.988918550000000, -3.424634230000000, -0.337117030000000 ] - [ -0.010791320000000, -0.452728080000000, -1.839966310000000 ]- # 20 (O) - [ -2.045100970000000, 0.063510170000000, 0.258528100000000 ] - [ 0.327120160000000, -1.724795130000000, 0.081963540000000 ] - [ 0.373905870000000, 0.254697120000000, -3.725667420000000 ]dielectric_constant: - [ 7.904698350000000, 0.000000000000000, 0.010087680000000 ] - 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