# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/47b8d0ed-4a27-48af-bab4-11a6f1219a1b/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 K2MgO2 / Pbcn (60) / materials id 755802](https://mdr.nims.go.jp/datasets/146fa7fb-3d49-4d2a-a043-e9667e3066d7) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.432714730000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.016834390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.477034790000000 ] # c points: - symbol: K # 1 coordinates: [ 0.154539580000000, 0.626156560000000, 0.032513640000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.154539580000000, 0.373843440000000, 0.532513640000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.345460420000000, 0.873843440000000, 0.532513640000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.345460420000000, 0.126156560000000, 0.032513640000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.654539580000000, 0.873843440000000, 0.967486360000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.654539580000000, 0.126156560000000, 0.467486360000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.845460420000000, 0.626156560000000, 0.467486360000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.845460420000000, 0.373843440000000, 0.967486360000000 ] mass: 39.098300 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.992428650000000, 0.750000000000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.007571350000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.507571350000000, 0.250000000000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.492428650000000, 0.750000000000000 ] mass: 24.305000 - symbol: O # 13 coordinates: [ 0.094104680000000, 0.180494220000000, 0.995764990000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.094104680000000, 0.819505780000000, 0.495764990000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.405895320000000, 0.680494220000000, 0.995764990000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.405895320000000, 0.319505780000000, 0.495764990000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.594104680000000, 0.680494220000000, 0.504235010000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.594104680000000, 0.319505780000000, 0.004235010000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.905895320000000, 0.819505780000000, 0.004235010000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.905895320000000, 0.180494220000000, 0.504235010000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.095852328553030, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.166200353073038, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.182580545558302 ] # c*unit_cell: lattice: - [ 10.432714730000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.016834390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.477034790000000 ] # c points: - symbol: K # 1 coordinates: [ 0.154539580000000, 0.626156560000000, 0.032513640000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.154539580000000, 0.373843440000000, 0.532513640000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.345460420000000, 0.873843440000000, 0.532513640000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.345460420000000, 0.126156560000000, 0.032513640000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.654539580000000, 0.873843440000000, 0.967486360000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.654539580000000, 0.126156560000000, 0.467486360000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.845460420000000, 0.626156560000000, 0.467486360000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.845460420000000, 0.373843440000000, 0.967486360000000 ] mass: 39.098300 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.992428650000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.007571350000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.507571350000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.492428650000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.094104680000000, 0.180494220000000, 0.995764990000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.094104680000000, 0.819505780000000, 0.495764990000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.405895320000000, 0.680494220000000, 0.995764990000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.405895320000000, 0.319505780000000, 0.495764990000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.594104680000000, 0.680494220000000, 0.504235010000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.594104680000000, 0.319505780000000, 0.004235010000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.905895320000000, 0.819505780000000, 0.004235010000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.905895320000000, 0.180494220000000, 0.504235010000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.432714730000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.033668779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.954069580000001 ] # c points: - symbol: K # 1 coordinates: [ 0.154539580000000, 0.313078280000000, 0.016256820000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.154539580000000, 0.813078280000000, 0.016256820000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.154539580000000, 0.313078280000000, 0.516256820000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.154539580000000, 0.813078280000000, 0.516256820000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.154539580000000, 0.186921720000000, 0.266256820000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.154539580000000, 0.686921720000000, 0.266256820000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.154539580000000, 0.186921720000000, 0.766256820000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.154539580000000, 0.686921720000000, 0.766256820000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.345460420000000, 0.436921720000000, 0.266256820000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.345460420000000, 0.936921720000000, 0.266256820000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.345460420000000, 0.436921720000000, 0.766256820000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.345460420000000, 0.936921720000000, 0.766256820000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.345460420000000, 0.063078280000000, 0.016256820000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.345460420000000, 0.563078280000000, 0.016256820000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.345460420000000, 0.063078280000000, 0.516256820000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.345460420000000, 0.563078280000000, 0.516256820000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.654539580000000, 0.436921720000000, 0.483743180000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.654539580000000, 0.936921720000000, 0.483743180000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.654539580000000, 0.436921720000000, 0.983743180000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.654539580000000, 0.936921720000000, 0.983743180000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.654539580000000, 0.063078280000000, 0.233743180000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.654539580000000, 0.563078280000000, 0.233743180000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.654539580000000, 0.063078280000000, 0.733743180000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.654539580000000, 0.563078280000000, 0.733743180000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 25 coordinates: [ 0.845460420000000, 0.313078280000000, 0.233743180000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.845460420000000, 0.813078280000000, 0.233743180000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.845460420000000, 0.313078280000000, 0.733743180000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.845460420000000, 0.813078280000000, 0.733743180000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.845460420000000, 0.186921720000000, 0.483743180000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.845460420000000, 0.686921720000000, 0.483743180000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.845460420000000, 0.186921720000000, 0.983743180000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.845460420000000, 0.686921720000000, 0.983743180000000 ] mass: 39.098300 reduced_to: 29 - symbol: Mg # 33 coordinates: [ 0.000000000000000, 0.496214325000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 34 coordinates: [ 0.000000000000000, 0.996214325000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 35 coordinates: [ 0.000000000000000, 0.496214325000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 36 coordinates: [ 0.000000000000000, 0.996214325000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 33 - symbol: Mg # 37 coordinates: [ 0.000000000000000, 0.003785675000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.000000000000000, 0.503785675000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.000000000000000, 0.003785675000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.000000000000000, 0.503785675000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.500000000000000, 0.253785675000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 42 coordinates: [ 0.500000000000000, 0.753785675000000, 0.125000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 43 coordinates: [ 0.500000000000000, 0.253785675000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 44 coordinates: [ 0.500000000000000, 0.753785675000000, 0.625000000000000 ] mass: 24.305000 reduced_to: 41 - symbol: Mg # 45 coordinates: [ 0.500000000000000, 0.246214325000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 46 coordinates: [ 0.500000000000000, 0.746214325000000, 0.375000000000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 47 coordinates: [ 0.500000000000000, 0.246214325000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 45 - symbol: Mg # 48 coordinates: [ 0.500000000000000, 0.746214325000000, 0.875000000000000 ] mass: 24.305000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.094104680000000, 0.090247110000000, 0.497882495000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.094104680000000, 0.590247110000000, 0.497882495000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.094104680000000, 0.090247110000000, 0.997882495000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.094104680000000, 0.590247110000000, 0.997882495000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.094104680000000, 0.409752890000000, 0.247882495000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.094104680000000, 0.909752890000000, 0.247882495000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.094104680000000, 0.409752890000000, 0.747882495000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.094104680000000, 0.909752890000000, 0.747882495000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.405895320000000, 0.340247110000000, 0.497882495000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.405895320000000, 0.840247110000000, 0.497882495000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.405895320000000, 0.340247110000000, 0.997882495000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.405895320000000, 0.840247110000000, 0.997882495000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.405895320000000, 0.159752890000000, 0.247882495000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.405895320000000, 0.659752890000000, 0.247882495000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.405895320000000, 0.159752890000000, 0.747882495000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.405895320000000, 0.659752890000000, 0.747882495000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.594104680000000, 0.340247110000000, 0.252117505000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.594104680000000, 0.840247110000000, 0.252117505000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.594104680000000, 0.340247110000000, 0.752117505000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.594104680000000, 0.840247110000000, 0.752117505000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.594104680000000, 0.159752890000000, 0.002117505000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.594104680000000, 0.659752890000000, 0.002117505000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.594104680000000, 0.159752890000000, 0.502117505000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.594104680000000, 0.659752890000000, 0.502117505000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.905895320000000, 0.409752890000000, 0.002117505000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.905895320000000, 0.909752890000000, 0.002117505000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.905895320000000, 0.409752890000000, 0.502117505000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.905895320000000, 0.909752890000000, 0.502117505000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.905895320000000, 0.090247110000000, 0.252117505000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.905895320000000, 0.590247110000000, 0.252117505000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.905895320000000, 0.090247110000000, 0.752117505000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.905895320000000, 0.590247110000000, 0.752117505000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (K) - [ 1.191139560000000, -0.030401840000000, -0.014439490000000 ] - [ -0.050099150000000, 1.129698950000000, 0.019629040000000 ] - [ -0.007679860000000, 0.022133360000000, 1.050640470000000 ]- # 2 (K) - [ 1.191139560000000, 0.030401840000000, -0.014439490000000 ] - [ 0.050099150000000, 1.129698950000000, -0.019629040000000 ] - [ -0.007679860000000, -0.022133360000000, 1.050640470000000 ]- # 3 (K) - [ 1.191139560000000, -0.030401840000000, 0.014439490000000 ] - [ -0.050099150000000, 1.129698950000000, -0.019629040000000 ] - [ 0.007679860000000, -0.022133360000000, 1.050640470000000 ]- # 4 (K) - [ 1.191139560000000, 0.030401840000000, 0.014439490000000 ] - [ 0.050099150000000, 1.129698950000000, 0.019629040000000 ] - [ 0.007679860000000, 0.022133360000000, 1.050640470000000 ]- # 5 (K) - [ 1.191139560000000, 0.030401840000000, 0.014439490000000 ] - [ 0.050099150000000, 1.129698950000000, 0.019629040000000 ] - [ 0.007679860000000, 0.022133360000000, 1.050640470000000 ]- # 6 (K) - [ 1.191139560000000, -0.030401840000000, 0.014439490000000 ] - [ -0.050099150000000, 1.129698950000000, -0.019629040000000 ] - [ 0.007679860000000, -0.022133360000000, 1.050640470000000 ]- # 7 (K) - [ 1.191139560000000, 0.030401840000000, -0.014439490000000 ] - [ 0.050099150000000, 1.129698950000000, -0.019629040000000 ] - [ -0.007679860000000, -0.022133360000000, 1.050640470000000 ]- # 8 (K) - [ 1.191139560000000, -0.030401840000000, -0.014439490000000 ] - [ -0.050099150000000, 1.129698950000000, 0.019629040000000 ] - [ -0.007679860000000, 0.022133360000000, 1.050640470000000 ]- # 9 (Mg) - [ 1.295291360000000, 0.000000000000000, -0.009623450000000 ] - [ 0.000000000000000, 1.429828340000000, 0.000000000000000 ] - [ 0.018794500000000, 0.000000000000000, 1.918935180000000 ]- # 10 (Mg) - [ 1.295291360000000, 0.000000000000000, -0.009623450000000 ] - [ 0.000000000000000, 1.429828340000000, 0.000000000000000 ] - [ 0.018794500000000, 0.000000000000000, 1.918935180000000 ]- # 11 (Mg) - [ 1.295291360000000, 0.000000000000000, 0.009623450000000 ] - [ 0.000000000000000, 1.429828340000000, 0.000000000000000 ] - [ -0.018794500000000, 0.000000000000000, 1.918935180000000 ]- # 12 (Mg) - [ 1.295291360000000, 0.000000000000000, 0.009623450000000 ] - [ 0.000000000000000, 1.429828340000000, 0.000000000000000 ] - [ -0.018794500000000, 0.000000000000000, 1.918935180000000 ]- # 13 (O) - [ -1.838785240000000, -0.190328840000000, 0.002390820000000 ] - [ -0.213077780000000, -1.844613120000000, 0.033812600000000 ] - [ -0.015262430000000, -0.011616630000000, -2.010108060000000 ]- # 14 (O) - [ -1.838785240000000, 0.190328840000000, 0.002390820000000 ] - [ 0.213077780000000, -1.844613120000000, -0.033812600000000 ] - [ -0.015262430000000, 0.011616630000000, -2.010108060000000 ]- # 15 (O) - [ -1.838785240000000, 0.190328840000000, -0.002390820000000 ] - [ 0.213077780000000, -1.844613120000000, 0.033812600000000 ] - [ 0.015262430000000, -0.011616630000000, -2.010108060000000 ]- # 16 (O) - [ -1.838785240000000, -0.190328840000000, -0.002390820000000 ] - [ -0.213077780000000, -1.844613120000000, -0.033812600000000 ] - [ 0.015262430000000, 0.011616630000000, -2.010108060000000 ]- # 17 (O) - [ -1.838785240000000, -0.190328840000000, -0.002390820000000 ] - [ -0.213077780000000, -1.844613120000000, -0.033812600000000 ] - [ 0.015262430000000, 0.011616630000000, -2.010108060000000 ]- # 18 (O) - [ -1.838785240000000, 0.190328840000000, -0.002390820000000 ] - [ 0.213077780000000, -1.844613120000000, 0.033812600000000 ] - [ 0.015262430000000, -0.011616630000000, -2.010108060000000 ]- # 19 (O) - [ -1.838785240000000, -0.190328840000000, 0.002390820000000 ] - [ -0.213077780000000, -1.844613120000000, 0.033812600000000 ] - [ -0.015262430000000, -0.011616630000000, -2.010108060000000 ]- # 20 (O) - [ -1.838785240000000, 0.190328840000000, 0.002390820000000 ] - [ 0.213077780000000, -1.844613120000000, -0.033812600000000 ] - [ -0.015262430000000, 0.011616630000000, -2.010108060000000 ]dielectric_constant: - [ 2.952640260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.040170940000000, 0.000000000000000 ] - 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