# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7edc54da-4e38-4db2-ab83-1123a012e785/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 PrBO3 / Pnma (62) / materials id 861504](https://mdr.nims.go.jp/datasets/e5171851-997e-4e03-a034-d5e438374995) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.723863880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.048278250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.137416610000001 ] # c points: - symbol: Pr # 1 coordinates: [ 0.757235360000000, 0.750000000000000, 0.084631020000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.742764640000000, 0.250000000000000, 0.584631020000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.257235360000000, 0.750000000000000, 0.415368980000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.242764640000000, 0.250000000000000, 0.915368980000000 ] mass: 140.907650 - symbol: B # 5 coordinates: [ 0.915447500000000, 0.750000000000000, 0.738670410000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.584552500000000, 0.250000000000000, 0.238670410000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.415447500000000, 0.750000000000000, 0.761329590000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.084552500000000, 0.250000000000000, 0.261329590000000 ] mass: 10.811000 - symbol: O # 9 coordinates: [ 0.910846030000000, 0.985491840000000, 0.824428900000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.589153970000000, 0.014508160000000, 0.324428900000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.410846030000000, 0.514508160000000, 0.675571100000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.089153970000000, 0.485491840000000, 0.175571100000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.089153970000000, 0.014508160000000, 0.175571100000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.410846030000000, 0.985491840000000, 0.675571100000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.589153970000000, 0.485491840000000, 0.324428900000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.910846030000000, 0.514508160000000, 0.824428900000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.899499110000000, 0.750000000000000, 0.570303880000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.600500890000000, 0.250000000000000, 0.070303880000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.399499110000000, 0.750000000000000, 0.929696120000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.100500890000000, 0.250000000000000, 0.429696120000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.174707159528049, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.198087337994890, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.122889124144278 ] # c*unit_cell: lattice: - [ 5.723863880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.048278250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.137416610000001 ] # c points: - symbol: Pr # 1 coordinates: [ 0.757235360000000, 0.750000000000000, 0.084631020000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.742764640000000, 0.250000000000000, 0.584631020000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.257235360000000, 0.750000000000000, 0.415368980000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.242764640000000, 0.250000000000000, 0.915368980000000 ] mass: 140.907650 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.915447500000000, 0.750000000000000, 0.738670410000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.584552500000000, 0.250000000000000, 0.238670410000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.415447500000000, 0.750000000000000, 0.761329590000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.084552500000000, 0.250000000000000, 0.261329590000000 ] mass: 10.811000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.910846030000000, 0.985491840000000, 0.824428900000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.589153970000000, 0.014508160000000, 0.324428900000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.410846030000000, 0.514508160000000, 0.675571100000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.089153970000000, 0.485491840000000, 0.175571100000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.089153970000000, 0.014508160000000, 0.175571100000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.410846030000000, 0.985491840000000, 0.675571100000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.589153970000000, 0.485491840000000, 0.324428900000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.910846030000000, 0.514508160000000, 0.824428900000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.899499110000000, 0.750000000000000, 0.570303880000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.600500890000000, 0.250000000000000, 0.070303880000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.399499110000000, 0.750000000000000, 0.929696120000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.100500890000000, 0.250000000000000, 0.429696120000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.447727759999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.096556500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.137416610000001 ] # c points: - symbol: Pr # 1 coordinates: [ 0.378617680000000, 0.375000000000000, 0.084631020000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.878617680000000, 0.375000000000000, 0.084631020000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.378617680000000, 0.875000000000000, 0.084631020000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.878617680000000, 0.875000000000000, 0.084631020000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 5 coordinates: [ 0.371382320000000, 0.125000000000000, 0.584631020000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.871382320000000, 0.125000000000000, 0.584631020000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.371382320000000, 0.625000000000000, 0.584631020000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 8 coordinates: [ 0.871382320000000, 0.625000000000000, 0.584631020000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 9 coordinates: [ 0.128617680000000, 0.375000000000000, 0.415368980000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.628617680000000, 0.375000000000000, 0.415368980000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.128617680000000, 0.875000000000000, 0.415368980000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 12 coordinates: [ 0.628617680000000, 0.875000000000000, 0.415368980000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 13 coordinates: [ 0.121382320000000, 0.125000000000000, 0.915368980000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.621382320000000, 0.125000000000000, 0.915368980000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 15 coordinates: [ 0.121382320000000, 0.625000000000000, 0.915368980000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 16 coordinates: [ 0.621382320000000, 0.625000000000000, 0.915368980000000 ] mass: 140.907650 reduced_to: 13 - symbol: B # 17 coordinates: [ 0.457723750000000, 0.375000000000000, 0.738670410000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.957723750000000, 0.375000000000000, 0.738670410000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.457723750000000, 0.875000000000000, 0.738670410000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 20 coordinates: [ 0.957723750000000, 0.875000000000000, 0.738670410000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 21 coordinates: [ 0.292276250000000, 0.125000000000000, 0.238670410000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.792276250000000, 0.125000000000000, 0.238670410000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 23 coordinates: [ 0.292276250000000, 0.625000000000000, 0.238670410000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 24 coordinates: [ 0.792276250000000, 0.625000000000000, 0.238670410000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 25 coordinates: [ 0.207723750000000, 0.375000000000000, 0.761329590000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.707723750000000, 0.375000000000000, 0.761329590000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.207723750000000, 0.875000000000000, 0.761329590000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.707723750000000, 0.875000000000000, 0.761329590000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.042276250000000, 0.125000000000000, 0.261329590000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.542276250000000, 0.125000000000000, 0.261329590000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.042276250000000, 0.625000000000000, 0.261329590000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 32 coordinates: [ 0.542276250000000, 0.625000000000000, 0.261329590000000 ] mass: 10.811000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.455423015000000, 0.492745920000000, 0.824428900000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.955423015000000, 0.492745920000000, 0.824428900000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.455423015000000, 0.992745920000000, 0.824428900000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.955423015000000, 0.992745920000000, 0.824428900000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.294576985000000, 0.007254080000000, 0.324428900000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.794576985000000, 0.007254080000000, 0.324428900000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.294576985000000, 0.507254080000000, 0.324428900000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.794576985000000, 0.507254080000000, 0.324428900000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.205423015000000, 0.257254080000000, 0.675571100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.705423015000000, 0.257254080000000, 0.675571100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.205423015000000, 0.757254080000000, 0.675571100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.705423015000000, 0.757254080000000, 0.675571100000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.044576985000000, 0.242745920000000, 0.175571100000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.544576985000000, 0.242745920000000, 0.175571100000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.044576985000000, 0.742745920000000, 0.175571100000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.544576985000000, 0.742745920000000, 0.175571100000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.044576985000000, 0.007254080000000, 0.175571100000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.544576985000000, 0.007254080000000, 0.175571100000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.044576985000000, 0.507254080000000, 0.175571100000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.544576985000000, 0.507254080000000, 0.175571100000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.205423015000000, 0.492745920000000, 0.675571100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.705423015000000, 0.492745920000000, 0.675571100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.205423015000000, 0.992745920000000, 0.675571100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.705423015000000, 0.992745920000000, 0.675571100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.294576985000000, 0.242745920000000, 0.324428900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.794576985000000, 0.242745920000000, 0.324428900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.294576985000000, 0.742745920000000, 0.324428900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.794576985000000, 0.742745920000000, 0.324428900000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.455423015000000, 0.257254080000000, 0.824428900000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.955423015000000, 0.257254080000000, 0.824428900000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.455423015000000, 0.757254080000000, 0.824428900000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.955423015000000, 0.757254080000000, 0.824428900000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.449749555000000, 0.375000000000000, 0.570303880000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.949749555000000, 0.375000000000000, 0.570303880000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.449749555000000, 0.875000000000000, 0.570303880000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.949749555000000, 0.875000000000000, 0.570303880000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.300250445000000, 0.125000000000000, 0.070303880000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.800250445000000, 0.125000000000000, 0.070303880000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.300250445000000, 0.625000000000000, 0.070303880000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.800250445000000, 0.625000000000000, 0.070303880000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.199749555000000, 0.375000000000000, 0.929696120000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.699749555000000, 0.375000000000000, 0.929696120000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.199749555000000, 0.875000000000000, 0.929696120000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.699749555000000, 0.875000000000000, 0.929696120000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.050250445000000, 0.125000000000000, 0.429696120000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.550250445000000, 0.125000000000000, 0.429696120000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.050250445000000, 0.625000000000000, 0.429696120000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.550250445000000, 0.625000000000000, 0.429696120000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Pr) - [ 4.040791720000000, 0.000000000000000, -0.166468920000000 ] - [ 0.000000000000000, 4.137377840000000, 0.000000000000000 ] - [ 0.135532850000000, 0.000000000000000, 4.133993620000000 ]- # 2 (Pr) - [ 4.040791720000000, 0.000000000000000, 0.166468920000000 ] - [ 0.000000000000000, 4.137377840000000, 0.000000000000000 ] - [ -0.135532850000000, 0.000000000000000, 4.133993620000000 ]- # 3 (Pr) - [ 4.040791720000000, 0.000000000000000, 0.166468920000000 ] - [ 0.000000000000000, 4.137377840000000, 0.000000000000000 ] - [ -0.135532850000000, 0.000000000000000, 4.133993620000000 ]- # 4 (Pr) - [ 4.040791720000000, 0.000000000000000, -0.166468920000000 ] - [ 0.000000000000000, 4.137377840000000, 0.000000000000000 ] - [ 0.135532850000000, 0.000000000000000, 4.133993620000000 ]- # 5 (B) - [ 0.702284270000000, 0.000000000000000, -0.035953640000000 ] - [ 0.000000000000000, 2.593280760000000, 0.000000000000000 ] - [ 0.028722330000000, 0.000000000000000, 2.591798390000000 ]- # 6 (B) - [ 0.702284270000000, 0.000000000000000, 0.035953640000000 ] - [ 0.000000000000000, 2.593280760000000, 0.000000000000000 ] - [ -0.028722330000000, 0.000000000000000, 2.591798390000000 ]- # 7 (B) - [ 0.702284270000000, 0.000000000000000, 0.035953640000000 ] - [ 0.000000000000000, 2.593280760000000, 0.000000000000000 ] - [ -0.028722330000000, 0.000000000000000, 2.591798390000000 ]- # 8 (B) - [ 0.702284270000000, 0.000000000000000, -0.035953640000000 ] - [ 0.000000000000000, 2.593280760000000, 0.000000000000000 ] - [ 0.028722330000000, 0.000000000000000, 2.591798390000000 ]- # 9 (O) - [ -1.567873770000000, -0.224853850000000, -0.122430030000000 ] - [ -0.337340040000000, -2.414863490000000, -0.122168130000000 ] - [ -0.210376180000000, -0.180451920000000, -2.150959030000000 ]- # 10 (O) - [ -1.567873770000000, -0.224853850000000, 0.122430030000000 ] - [ -0.337340040000000, -2.414863490000000, 0.122168130000000 ] - [ 0.210376180000000, 0.180451920000000, -2.150959030000000 ]- # 11 (O) - [ -1.567873770000000, 0.224853850000000, 0.122430030000000 ] - [ 0.337340040000000, -2.414863490000000, -0.122168130000000 ] - [ 0.210376180000000, -0.180451920000000, -2.150959030000000 ]- # 12 (O) - [ -1.567873770000000, 0.224853850000000, -0.122430030000000 ] - [ 0.337340040000000, -2.414863490000000, 0.122168130000000 ] - [ -0.210376180000000, 0.180451920000000, -2.150959030000000 ]- # 13 (O) - [ -1.567873770000000, -0.224853850000000, -0.122430030000000 ] - [ -0.337340040000000, -2.414863490000000, -0.122168130000000 ] - [ -0.210376180000000, -0.180451920000000, -2.150959030000000 ]- # 14 (O) - [ -1.567873770000000, -0.224853850000000, 0.122430030000000 ] - [ -0.337340040000000, -2.414863490000000, 0.122168130000000 ] - [ 0.210376180000000, 0.180451920000000, -2.150959030000000 ]- # 15 (O) - [ -1.567873770000000, 0.224853850000000, 0.122430030000000 ] - [ 0.337340040000000, -2.414863490000000, -0.122168130000000 ] - [ 0.210376180000000, -0.180451920000000, -2.150959030000000 ]- # 16 (O) - [ -1.567873770000000, 0.224853850000000, -0.122430030000000 ] - [ 0.337340040000000, -2.414863490000000, 0.122168130000000 ] - [ -0.210376180000000, 0.180451920000000, -2.150959030000000 ]- # 17 (O) - [ -1.607328450000000, 0.000000000000000, 0.314743660000000 ] - [ 0.000000000000000, -1.900931620000000, 0.000000000000000 ] - [ 0.394709330000000, 0.000000000000000, -2.423873950000000 ]- # 18 (O) - [ -1.607328450000000, 0.000000000000000, -0.314743660000000 ] - [ 0.000000000000000, -1.900931620000000, 0.000000000000000 ] - [ -0.394709330000000, 0.000000000000000, -2.423873950000000 ]- # 19 (O) - [ -1.607328450000000, 0.000000000000000, -0.314743660000000 ] - [ 0.000000000000000, -1.900931620000000, 0.000000000000000 ] - [ -0.394709330000000, 0.000000000000000, -2.423873950000000 ]- # 20 (O) - [ -1.607328450000000, 0.000000000000000, 0.314743660000000 ] - [ 0.000000000000000, -1.900931620000000, 0.000000000000000 ] - [ 0.394709330000000, 0.000000000000000, -2.423873950000000 ]dielectric_constant: - [ 3.581206660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.019876050000000, 0.000000000000000 ] - 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