# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/696e99fb-9f38-48de-a623-beb07f2949dd/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 NaLa(CO3)2 / Pmc2_1 (26) / materials id 559868](https://mdr.nims.go.jp/datasets/f1956840-a77f-47df-8882-f0b20dc11c3c) ## 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: "Pmc2_1" number: 26 Hall_symbol: "P 2c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.159681620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.417063700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.149914190000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.520605470000000, 0.704589270000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.479394530000000, 0.204589270000000 ] mass: 22.989769 - symbol: La # 3 coordinates: [ 0.500000000000000, 0.134301310000000, 0.501523290000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.865698690000000, 0.001523290000000 ] mass: 138.905470 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.032220030000000, 0.171844080000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.500000000000000, 0.414487720000000, 0.919516070000000 ] mass: 12.010700 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.967779970000000, 0.671844080000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.500000000000000, 0.585512280000000, 0.419516070000000 ] mass: 12.010700 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.855129490000000, 0.086196980000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.144870510000000, 0.586196980000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.286628340000000, 0.489735970000000, 0.456799390000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.219676760000000, 0.879247810000000, 0.709045040000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.219676760000000, 0.120752190000000, 0.209045040000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.713371660000000, 0.489735970000000, 0.456799390000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.231831680000000, 0.840641450000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.713371660000000, 0.510264030000000, 0.956799390000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.780323240000000, 0.879247810000000, 0.709045040000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.780323240000000, 0.120752190000000, 0.209045040000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.768168320000000, 0.340641450000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.286628340000000, 0.510264030000000, 0.956799390000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.193810408015059, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.155834513533035, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.139861818397572 ] # c*unit_cell: lattice: - [ 5.159681620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.417063700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.149914190000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.520605470000000, 0.704589270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.479394530000000, 0.204589270000000 ] mass: 22.989769 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.500000000000000, 0.134301310000000, 0.501523290000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.865698690000000, 0.001523290000000 ] mass: 138.905470 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.000000000000000, 0.032220030000000, 0.171844080000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.500000000000000, 0.414487720000000, 0.919516070000000 ] mass: 12.010700 reduced_to: 6 - symbol: C # 7 coordinates: [ 0.000000000000000, 0.967779970000000, 0.671844080000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 8 coordinates: [ 0.500000000000000, 0.585512280000000, 0.419516070000000 ] mass: 12.010700 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.855129490000000, 0.086196980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.144870510000000, 0.586196980000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.286628340000000, 0.489735970000000, 0.456799390000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.219676760000000, 0.879247810000000, 0.709045040000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.219676760000000, 0.120752190000000, 0.209045040000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.713371660000000, 0.489735970000000, 0.456799390000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.231831680000000, 0.840641450000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.713371660000000, 0.510264030000000, 0.956799390000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.780323240000000, 0.879247810000000, 0.709045040000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.780323240000000, 0.120752190000000, 0.209045040000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.768168320000000, 0.340641450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.286628340000000, 0.510264030000000, 0.956799390000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.319363239999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.834127400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.149914190000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.260302735000000, 0.704589270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.260302735000000, 0.704589270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.760302735000000, 0.704589270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.760302735000000, 0.704589270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.239697265000000, 0.204589270000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.239697265000000, 0.204589270000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.739697265000000, 0.204589270000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.739697265000000, 0.204589270000000 ] mass: 22.989769 reduced_to: 5 - symbol: La # 9 coordinates: [ 0.250000000000000, 0.067150655000000, 0.501523290000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.750000000000000, 0.067150655000000, 0.501523290000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.250000000000000, 0.567150655000000, 0.501523290000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 12 coordinates: [ 0.750000000000000, 0.567150655000000, 0.501523290000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 13 coordinates: [ 0.250000000000000, 0.432849345000000, 0.001523290000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.750000000000000, 0.432849345000000, 0.001523290000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.250000000000000, 0.932849345000000, 0.001523290000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.750000000000000, 0.932849345000000, 0.001523290000000 ] mass: 138.905470 reduced_to: 13 - symbol: C # 17 coordinates: [ 0.000000000000000, 0.016110015000000, 0.171844080000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.500000000000000, 0.016110015000000, 0.171844080000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 19 coordinates: [ 0.000000000000000, 0.516110015000000, 0.171844080000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 20 coordinates: [ 0.500000000000000, 0.516110015000000, 0.171844080000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 21 coordinates: [ 0.250000000000000, 0.207243860000000, 0.919516070000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.750000000000000, 0.207243860000000, 0.919516070000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 23 coordinates: [ 0.250000000000000, 0.707243860000000, 0.919516070000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 24 coordinates: [ 0.750000000000000, 0.707243860000000, 0.919516070000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 25 coordinates: [ 0.000000000000000, 0.483889985000000, 0.671844080000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.500000000000000, 0.483889985000000, 0.671844080000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.000000000000000, 0.983889985000000, 0.671844080000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 28 coordinates: [ 0.500000000000000, 0.983889985000000, 0.671844080000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 29 coordinates: [ 0.250000000000000, 0.292756140000000, 0.419516070000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.750000000000000, 0.292756140000000, 0.419516070000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 31 coordinates: [ 0.250000000000000, 0.792756140000000, 0.419516070000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 32 coordinates: [ 0.750000000000000, 0.792756140000000, 0.419516070000000 ] mass: 12.010700 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.427564745000000, 0.086196980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.427564745000000, 0.086196980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.927564745000000, 0.086196980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.927564745000000, 0.086196980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.072435255000000, 0.586196980000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.072435255000000, 0.586196980000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.572435255000000, 0.586196980000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.572435255000000, 0.586196980000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.143314170000000, 0.244867985000000, 0.456799390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.643314170000000, 0.244867985000000, 0.456799390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.143314170000000, 0.744867985000000, 0.456799390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.643314170000000, 0.744867985000000, 0.456799390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.109838380000000, 0.439623905000000, 0.709045040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.609838380000000, 0.439623905000000, 0.709045040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.109838380000000, 0.939623905000000, 0.709045040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.609838380000000, 0.939623905000000, 0.709045040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.109838380000000, 0.060376095000000, 0.209045040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.609838380000000, 0.060376095000000, 0.209045040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.109838380000000, 0.560376095000000, 0.209045040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.609838380000000, 0.560376095000000, 0.209045040000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.356685830000000, 0.244867985000000, 0.456799390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.856685830000000, 0.244867985000000, 0.456799390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.356685830000000, 0.744867985000000, 0.456799390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.856685830000000, 0.744867985000000, 0.456799390000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.115915840000000, 0.840641450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.115915840000000, 0.840641450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.615915840000000, 0.840641450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.615915840000000, 0.840641450000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.356685830000000, 0.255132015000000, 0.956799390000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.856685830000000, 0.255132015000000, 0.956799390000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.356685830000000, 0.755132015000000, 0.956799390000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.856685830000000, 0.755132015000000, 0.956799390000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.390161620000000, 0.439623905000000, 0.709045040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.890161620000000, 0.439623905000000, 0.709045040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.390161620000000, 0.939623905000000, 0.709045040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.890161620000000, 0.939623905000000, 0.709045040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.390161620000000, 0.060376095000000, 0.209045040000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.890161620000000, 0.060376095000000, 0.209045040000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.390161620000000, 0.560376095000000, 0.209045040000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.890161620000000, 0.560376095000000, 0.209045040000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.384084160000000, 0.340641450000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.384084160000000, 0.340641450000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.884084160000000, 0.340641450000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.884084160000000, 0.340641450000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.143314170000000, 0.255132015000000, 0.956799390000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.643314170000000, 0.255132015000000, 0.956799390000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.143314170000000, 0.755132015000000, 0.956799390000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.643314170000000, 0.755132015000000, 0.956799390000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Na) - [ 1.205848980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.183218380000000, 0.075369320000000 ] - [ 0.000000000000000, 0.008484170000000, 1.051560140000000 ]- # 2 (Na) - [ 1.205848980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.183218380000000, -0.075369320000000 ] - [ 0.000000000000000, -0.008484170000000, 1.051560140000000 ]- # 3 (La) - [ 4.195621740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.075804950000000, 0.588043940000000 ] - [ 0.000000000000000, -0.148165550000000, 4.193793490000000 ]- # 4 (La) - [ 4.195621740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.075804950000000, -0.588043940000000 ] - [ 0.000000000000000, 0.148165550000000, 4.193793490000000 ]- # 5 (C) - [ 3.800071740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.896232850000000, 0.835583160000000 ] - [ 0.000000000000000, 1.309667780000000, 0.855481410000000 ]- # 6 (C) - [ 2.319027830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.392944180000000, 1.458905630000000 ] - [ 0.000000000000000, 1.374529390000000, 0.881328730000000 ]- # 7 (C) - [ 3.800071740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.896232850000000, -0.835583160000000 ] - [ 0.000000000000000, -1.309667780000000, 0.855481410000000 ]- # 8 (C) - [ 2.319027830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.392944180000000, -1.458905630000000 ] - [ 0.000000000000000, -1.374529390000000, 0.881328730000000 ]- # 9 (O) - [ -2.012610420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.513008610000000, -0.443874910000000 ] - [ 0.000000000000000, -0.741986440000000, -1.016337340000000 ]- # 10 (O) - [ -2.012610420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.513008610000000, 0.443874910000000 ] - [ 0.000000000000000, 0.741986440000000, -1.016337340000000 ]- # 11 (O) - [ -1.665023680000000, -0.282952880000000, 0.177751870000000 ] - [ -0.362293820000000, -1.872661120000000, 0.355286250000000 ] - [ 0.211505990000000, 0.414627980000000, -0.798915510000000 ]- # 12 (O) - [ -2.679355200000000, 0.485160820000000, -0.460096340000000 ] - [ 0.357467670000000, -1.150424470000000, 0.388125890000000 ] - [ -0.451260370000000, 0.459974130000000, -1.304063470000000 ]- # 13 (O) - [ -2.679355200000000, -0.485160820000000, -0.460096340000000 ] - [ -0.357467670000000, -1.150424470000000, -0.388125890000000 ] - [ -0.451260370000000, -0.459974130000000, -1.304063470000000 ]- # 14 (O) - [ -1.665023680000000, 0.282952880000000, -0.177751870000000 ] - [ 0.362293820000000, -1.872661120000000, 0.355286250000000 ] - [ -0.211505990000000, 0.414627980000000, -0.798915510000000 ]- # 15 (O) - [ -0.819202110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.989020560000000, -0.895473240000000 ] - [ 0.000000000000000, -0.738977260000000, -1.759868460000000 ]- # 16 (O) - [ -1.665023680000000, -0.282952880000000, -0.177751870000000 ] - [ -0.362293820000000, -1.872661120000000, -0.355286250000000 ] - [ -0.211505990000000, -0.414627980000000, -0.798915510000000 ]- # 17 (O) - [ -2.679355200000000, -0.485160820000000, 0.460096340000000 ] - [ -0.357467670000000, -1.150424470000000, 0.388125890000000 ] - [ 0.451260370000000, 0.459974130000000, -1.304063470000000 ]- # 18 (O) - [ -2.679355200000000, 0.485160820000000, 0.460096340000000 ] - [ 0.357467670000000, -1.150424470000000, -0.388125890000000 ] - [ 0.451260370000000, -0.459974130000000, -1.304063470000000 ]- # 19 (O) - [ -0.819202110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.989020560000000, 0.895473240000000 ] - [ 0.000000000000000, 0.738977260000000, -1.759868460000000 ]- # 20 (O) - [ -1.665023680000000, 0.282952880000000, 0.177751870000000 ] - [ 0.362293820000000, -1.872661120000000, -0.355286250000000 ] - [ 0.211505990000000, -0.414627980000000, -0.798915510000000 ]dielectric_constant: - [ 3.314620560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.224873300000000, 0.000000000000000 ] - 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