# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c460612d-1881-4427-99dc-654bad5e6d9e/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 Ba2CaUO6 / P2_1/c (14) / materials id 557448](https://mdr.nims.go.jp/datasets/24aec56f-0335-4240-82e9-921163289e79) ## 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: - [ 6.142735780000000, 0.000000000000000, -0.000889260000000 ] # a - [ 0.000000000000000, 6.101327750000000, 0.000000000000000 ] # b - [ -6.118434780000000, 0.000000000000000, 8.618410120000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.755867440000000, 0.980774290000000, 0.749608490000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.244132560000000, 0.480774290000000, 0.750391510000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.244132560000000, 0.019225710000000, 0.250391510000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.755867440000000, 0.519225710000000, 0.249608490000000 ] mass: 137.327000 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: U # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 - symbol: U # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 - symbol: O # 9 coordinates: [ 0.779660090000000, 0.215257160000000, 0.537079970000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.307166310000000, 0.487267080000000, 0.235564310000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.826612530000000, 0.740401300000000, 0.540324180000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.220339910000000, 0.784742840000000, 0.462920030000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.307166310000000, 0.012732920000000, 0.735564310000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.173387470000000, 0.240401300000000, 0.959675820000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.779660090000000, 0.284742840000000, 0.037079970000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.220339910000000, 0.715257160000000, 0.962920030000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.692833690000000, 0.987267080000000, 0.264435690000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.692833690000000, 0.512732920000000, 0.764435690000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.826612530000000, 0.759598700000000, 0.040324180000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.173387470000000, 0.259598700000000, 0.459675820000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.162810646531802, 0.000000000000000, 0.115583536687677 ] # a* - [ 0.000000000000000, 0.163898751382435, 0.000000000000000 ] # b* - [ 0.000016799037586, 0.000000000000000, 0.116042607614481 ] # c*unit_cell: lattice: - [ 6.142735780000000, 0.000000000000000, -0.000889260000000 ] # a - [ 0.000000000000000, 6.101327750000000, 0.000000000000000 ] # b - [ -6.118434780000000, 0.000000000000000, 8.618410120000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.755867440000000, 0.980774290000000, 0.749608490000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.244132560000000, 0.480774290000000, 0.750391510000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.244132560000000, 0.019225710000000, 0.250391510000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.755867440000000, 0.519225710000000, 0.249608490000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: U # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 7 - symbol: U # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.779660090000000, 0.215257160000000, 0.537079970000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.307166310000000, 0.487267080000000, 0.235564310000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.826612530000000, 0.740401300000000, 0.540324180000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.220339910000000, 0.784742840000000, 0.462920030000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.307166310000000, 0.012732920000000, 0.735564310000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.173387470000000, 0.240401300000000, 0.959675820000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.779660090000000, 0.284742840000000, 0.037079970000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.220339910000000, 0.715257160000000, 0.962920030000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.692833690000000, 0.987267080000000, 0.264435690000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.692833690000000, 0.512732920000000, 0.764435690000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.826612530000000, 0.759598700000000, 0.040324180000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.173387470000000, 0.259598700000000, 0.459675820000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 12.285471560000000, 0.000000000000000, -0.001778520000000 ] # a - [ 0.000000000000000, 12.202655500000001, 0.000000000000000 ] # b - [ -6.118434780000000, 0.000000000000000, 8.618410120000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.377933720000000, 0.490387145000000, 0.749608490000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.877933720000000, 0.490387145000000, 0.749608490000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.377933720000000, 0.990387145000000, 0.749608490000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.877933720000000, 0.990387145000000, 0.749608490000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.122066280000000, 0.240387145000000, 0.750391510000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.622066280000000, 0.240387145000000, 0.750391510000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.122066280000000, 0.740387145000000, 0.750391510000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.622066280000000, 0.740387145000000, 0.750391510000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.122066280000000, 0.009612855000000, 0.250391510000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.622066280000000, 0.009612855000000, 0.250391510000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.122066280000000, 0.509612855000000, 0.250391510000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.622066280000000, 0.509612855000000, 0.250391510000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.377933720000000, 0.259612855000000, 0.249608490000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.877933720000000, 0.259612855000000, 0.249608490000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.377933720000000, 0.759612855000000, 0.249608490000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.877933720000000, 0.759612855000000, 0.249608490000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 21 - symbol: U # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 25 - symbol: U # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 25 - symbol: U # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 25 - symbol: U # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 25 - symbol: U # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 29 - symbol: U # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 29 - symbol: U # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 29 - symbol: U # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.389830045000000, 0.107628580000000, 0.537079970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.889830045000000, 0.107628580000000, 0.537079970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.389830045000000, 0.607628580000000, 0.537079970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.889830045000000, 0.607628580000000, 0.537079970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.153583155000000, 0.243633540000000, 0.235564310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.653583155000000, 0.243633540000000, 0.235564310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.153583155000000, 0.743633540000000, 0.235564310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.653583155000000, 0.743633540000000, 0.235564310000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.413306265000000, 0.370200650000000, 0.540324180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.913306265000000, 0.370200650000000, 0.540324180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.413306265000000, 0.870200650000000, 0.540324180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.913306265000000, 0.870200650000000, 0.540324180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.110169955000000, 0.392371420000000, 0.462920030000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.610169955000000, 0.392371420000000, 0.462920030000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.110169955000000, 0.892371420000000, 0.462920030000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.610169955000000, 0.892371420000000, 0.462920030000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.153583155000000, 0.006366460000000, 0.735564310000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.653583155000000, 0.006366460000000, 0.735564310000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.153583155000000, 0.506366460000000, 0.735564310000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.653583155000000, 0.506366460000000, 0.735564310000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.086693735000000, 0.120200650000000, 0.959675820000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.586693735000000, 0.120200650000000, 0.959675820000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.086693735000000, 0.620200650000000, 0.959675820000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.586693735000000, 0.620200650000000, 0.959675820000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.389830045000000, 0.142371420000000, 0.037079970000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.889830045000000, 0.142371420000000, 0.037079970000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.389830045000000, 0.642371420000000, 0.037079970000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.889830045000000, 0.642371420000000, 0.037079970000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.110169955000000, 0.357628580000000, 0.962920030000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.610169955000000, 0.357628580000000, 0.962920030000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.110169955000000, 0.857628580000000, 0.962920030000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.610169955000000, 0.857628580000000, 0.962920030000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.346416845000000, 0.493633540000000, 0.264435690000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.846416845000000, 0.493633540000000, 0.264435690000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.346416845000000, 0.993633540000000, 0.264435690000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.846416845000000, 0.993633540000000, 0.264435690000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.346416845000000, 0.256366460000000, 0.764435690000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.846416845000000, 0.256366460000000, 0.764435690000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.346416845000000, 0.756366460000000, 0.764435690000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.846416845000000, 0.756366460000000, 0.764435690000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.413306265000000, 0.379799350000000, 0.040324180000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.913306265000000, 0.379799350000000, 0.040324180000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.413306265000000, 0.879799350000000, 0.040324180000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.913306265000000, 0.879799350000000, 0.040324180000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.086693735000000, 0.129799350000000, 0.459675820000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.586693735000000, 0.129799350000000, 0.459675820000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.086693735000000, 0.629799350000000, 0.459675820000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.586693735000000, 0.629799350000000, 0.459675820000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ba) - [ 2.827513810000000, 0.110219090000000, -0.146799710000000 ] - [ 0.125388400000000, 2.658829460000000, -0.013022680000000 ] - [ 0.104992580000000, -0.073083790000000, 2.607194030000000 ]- # 2 (Ba) - [ 2.827513810000000, -0.110219090000000, -0.146799710000000 ] - [ -0.125388400000000, 2.658829460000000, 0.013022680000000 ] - [ 0.104992580000000, 0.073083790000000, 2.607194030000000 ]- # 3 (Ba) - [ 2.827513810000000, 0.110219090000000, -0.146799710000000 ] - [ 0.125388400000000, 2.658829460000000, -0.013022680000000 ] - [ 0.104992580000000, -0.073083790000000, 2.607194030000000 ]- # 4 (Ba) - [ 2.827513810000000, -0.110219090000000, -0.146799710000000 ] - [ -0.125388400000000, 2.658829460000000, 0.013022680000000 ] - [ 0.104992580000000, 0.073083790000000, 2.607194030000000 ]- # 5 (Ca) - [ 3.047779710000000, 0.115420600000000, 0.293595480000000 ] - [ -0.085655910000000, 3.018482750000000, -0.042115530000000 ] - [ -0.215687510000000, -0.063403570000000, 3.018071590000000 ]- # 6 (Ca) - [ 3.047779710000000, -0.115420600000000, 0.293595480000000 ] - [ 0.085655910000000, 3.018482750000001, 0.042115530000000 ] - [ -0.215687510000000, 0.063403570000000, 3.018071590000000 ]- # 7 (U) - [ 5.142008110000000, 0.038204950000000, -0.100753920000000 ] - [ 0.082371600000000, 5.001748250000000, 0.126802270000000 ] - [ -0.103588830000000, 0.070042030000000, 5.177278650000000 ]- # 8 (U) - [ 5.142008110000000, -0.038204950000000, -0.100753920000000 ] - [ -0.082371600000000, 5.001748250000000, -0.126802270000000 ] - [ -0.103588830000000, -0.070042030000000, 5.177278650000000 ]- # 9 (O) - [ -2.770416270000000, 0.966153020000000, 0.256925620000000 ] - [ 0.963071440000000, -2.389213460000000, -0.196819050000000 ] - [ 0.274576250000000, -0.196765370000000, -1.587433470000000 ]- # 10 (O) - [ -1.763901610000000, -0.036221270000000, -0.474435990000000 ] - [ -0.057706450000000, -1.479510020000000, 0.132023090000000 ] - [ -0.486114090000000, 0.112094990000000, -3.527709510000000 ]- # 11 (O) - [ -2.388089840000000, -0.961475540000000, 0.267889300000000 ] - [ -0.982093660000000, -2.800221470000000, 0.334738230000000 ] - [ 0.266183420000000, 0.328239490000000, -1.589726170000000 ]- # 12 (O) - [ -2.770416270000000, 0.966153020000000, 0.256925620000000 ] - [ 0.963071440000000, -2.389213460000000, -0.196819050000000 ] - [ 0.274576250000000, -0.196765370000000, -1.587433470000000 ]- # 13 (O) - [ -1.763901610000000, 0.036221270000000, -0.474435990000000 ] - [ 0.057706450000000, -1.479510020000000, -0.132023090000000 ] - [ -0.486114090000000, -0.112094990000000, -3.527709510000000 ]- # 14 (O) - [ -2.388089840000000, 0.961475540000000, 0.267889300000000 ] - [ 0.982093660000000, -2.800221470000000, -0.334738230000000 ] - [ 0.266183420000000, -0.328239490000000, -1.589726170000000 ]- # 15 (O) - [ -2.770416270000000, -0.966153020000000, 0.256925620000000 ] - [ -0.963071440000000, -2.389213460000000, 0.196819050000000 ] - [ 0.274576250000000, 0.196765370000000, -1.587433470000000 ]- # 16 (O) - [ -2.770416270000000, -0.966153020000000, 0.256925620000000 ] - [ -0.963071440000000, -2.389213460000000, 0.196819050000000 ] - [ 0.274576250000000, 0.196765370000000, -1.587433470000000 ]- # 17 (O) - [ -1.763901610000000, 0.036221270000000, -0.474435990000000 ] - [ 0.057706450000000, -1.479510020000000, -0.132023090000000 ] - [ -0.486114090000000, -0.112094990000000, -3.527709510000000 ]- # 18 (O) - [ -1.763901610000000, -0.036221270000000, -0.474435990000000 ] - [ -0.057706450000000, -1.479510020000000, 0.132023090000000 ] - [ -0.486114090000000, 0.112094990000000, -3.527709510000000 ]- # 19 (O) - [ -2.388089840000000, 0.961475540000000, 0.267889300000000 ] - [ 0.982093660000000, -2.800221470000000, -0.334738230000000 ] - [ 0.266183420000000, -0.328239490000000, -1.589726170000000 ]- # 20 (O) - [ -2.388089840000000, -0.961475540000000, 0.267889300000000 ] - [ -0.982093660000000, -2.800221470000000, 0.334738230000000 ] - [ 0.266183420000000, 0.328239490000000, -1.589726170000000 ]dielectric_constant: - [ 4.373828910000000, 0.000000000000000, -0.026653800000000 ] - 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