Relaxed structure ======================================================================== | Chemical Shielding and Electric Field Gradient Tensors | |----------------------------------------------------------------------| | Nucleus Shielding tensor EFG Tensor | | Species Ion Iso(ppm) Aniso(ppm) Asym Cq(MHz) Eta | | O 1 -339.47 480.92 0.15 1.212E+00 0.89 | | O 2 -339.47 480.92 0.15 1.212E+00 0.89 | | O 3 -365.76 650.21 0.13 -6.645E-01 0.81 | | O 4 -365.76 650.21 0.13 -6.645E-01 0.81 | | O 5 -365.76 650.21 0.13 -6.643E-01 0.81 | | O 6 -365.76 650.21 0.13 -6.643E-01 0.81 | | O 7 -216.19 -258.74 0.90 2.188E+00 0.27 | | O 8 -216.19 -258.74 0.90 2.188E+00 0.27 | | O 9 -216.19 -258.74 0.90 2.189E+00 0.27 | | O 10 -216.19 -258.74 0.90 2.189E+00 0.27 | | Nb 1 489.16 -260.97 0.48 -3.910E+01 0.47 | | Nb 2 489.16 -260.97 0.48 -3.910E+01 0.47 | | Nb 3 489.16 -260.97 0.48 -3.910E+01 0.47 | | Nb 4 489.16 -260.97 0.48 -3.910E+01 0.47 | ======================================================================== ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 6.4405073 -2.4722622 0.0724862 0.4863879 -1.2707360 0.1242718 6.4405073 2.4722622 0.0724862 0.4863879 1.2707360 0.1242718 -1.3959759 0.0000000 5.4637166 -0.0129057 0.0000000 1.1466864 Lattice parameters(A) Cell Angles a = 6.899092 alpha = 102.762662 b = 6.899092 beta = 102.762662 c = 5.639233 gamma = 41.997310 Current cell volume = 174.493729 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 14 Total number of species in cell = 2 Max number of any one species = 10 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.113890 0.886110 0.250000 x x O 2 0.886110 0.113890 0.750000 x x O 3 0.663086 0.561153 0.483134 x x O 4 0.438847 0.336914 0.016866 x x O 5 0.336947 0.438847 0.516866 x x O 6 0.561153 0.663053 0.983134 x x O 7 0.137444 0.272358 0.128598 x x O 8 0.727642 0.862556 0.371402 x x O 9 0.862556 0.727642 0.871402 x x O 10 0.272358 0.137444 0.628598 x x Nb 1 0.101616 0.615842 0.245184 x x Nb 2 0.384158 0.898384 0.254816 x x Nb 3 0.898384 0.384158 0.754816 x x Nb 4 0.615842 0.101616 0.745184 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9994000 Nb 92.9063800 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Nb -0.3200000 Isotope 93 Files used for pseudopotentials: O Pseudopotential generated on-the-fly Nb Pseudopotential generated on-the-fly ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 4 4 4 with an offset of 0.000 0.000 0.000 Number of kpoints used = 20 ICSD Structure ======================================================================== | Chemical Shielding and Electric Field Gradient Tensors | |----------------------------------------------------------------------| | Nucleus Shielding tensor EFG Tensor | | Species Ion Iso(ppm) Aniso(ppm) Asym Cq(MHz) Eta | | O 1 -326.83 458.53 0.30 1.357E+00 0.58 | | O 2 -326.83 458.53 0.30 1.357E+00 0.58 | | O 3 -352.79 652.49 0.11 -6.540E-01 0.66 | | O 4 -352.79 652.49 0.11 -6.540E-01 0.66 | | O 5 -352.79 652.49 0.11 -6.539E-01 0.66 | | O 6 -352.79 652.49 0.11 -6.539E-01 0.66 | | O 7 -197.74 -240.40 0.74 2.020E+00 0.27 | | O 8 -197.74 -240.40 0.74 2.020E+00 0.27 | | O 9 -197.74 -240.40 0.74 2.020E+00 0.27 | | O 10 -197.74 -240.40 0.74 2.020E+00 0.27 | | Nb 1 525.66 -265.57 0.76 -4.225E+01 0.60 | | Nb 2 525.66 -265.57 0.76 -4.225E+01 0.60 | | Nb 3 525.66 -265.57 0.76 -4.225E+01 0.60 | | Nb 4 525.66 -265.57 0.76 -4.225E+01 0.60 | ======================================================================== ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 6.3700000 -2.4415000 0.0000000 0.4931857 -1.2867469 0.1323332 6.3700000 2.4415000 0.0000000 0.4931857 1.2867469 0.1323332 -1.4411417 0.0000000 5.3709142 0.0000000 0.0000000 1.1698540 Lattice parameters(A) Cell Angles a = 6.821864 alpha = 104.004041 b = 6.821864 beta = 104.004041 c = 5.560900 gamma = 41.941759 Current cell volume = 167.060729 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 14 Total number of species in cell = 2 Max number of any one species = 10 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.103500 0.896500 0.250000 x x O 2 0.896500 0.103500 0.750000 x x O 3 0.666700 0.550900 0.470900 x x O 4 0.449100 0.333300 0.029100 x x O 5 0.333333 0.449100 0.529100 x x O 6 0.550900 0.666667 0.970900 x x O 7 0.133200 0.277800 0.125600 x x O 8 0.722200 0.866800 0.374400 x x O 9 0.866800 0.722200 0.874400 x x O 10 0.277800 0.133200 0.625600 x x Nb 1 0.101060 0.618540 0.251200 x x Nb 2 0.381460 0.898940 0.248800 x x Nb 3 0.898940 0.381460 0.748800 x x Nb 4 0.618540 0.101060 0.751200 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9994000 Nb 92.9063800 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Nb -0.3200000 Isotope 93 Files used for pseudopotentials: O Pseudopotential generated on-the-fly Nb Pseudopotential generated on-the-fly ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 4 4 4 with an offset of 0.000 0.000 0.000 Number of kpoints used = 20