/* POV-Ray - 3.5 Scene Description File written by Ortep-3 for Windows (Version 2.02) Copyright (C) 1997-2008 Louis J. Farrugia Department of Chemistry, Glasgow University (all rights reserved) Input file : z:\home\andy\work\niobium\gaussian\tinb9o28_pos1.xyz Creation date : Thursday, 1 March 2012 Creation time : 16:08:52 */ #version 3.5 ; #include "colors.inc" #include "textures.inc" #include "metals.inc" #declare Bond_Texture = texture { pigment {color Wheat } finish { Metal } } #declare Equator_Texture = texture { pigment {color White } finish { Shiny } } #declare Cutout_Texture = texture { pigment {color SteelBlue } finish { Shiny } } #declare Texture_O = texture { pigment {color Red } finish { Shiny } } #declare Texture_Nb = texture { pigment {color Gray75 } finish { Shiny } } #declare Texture_Ti = texture { pigment {color Violet } finish { Shiny } } #declare Bond_Radius = 0.044; #declare Text_Colour = White; #declare Text_Scale = 0.21; #declare Text_Width = 0.01; #declare Text_Font = "cyrvetic.ttf"; #declare Bond_Truncate = 0; #declare View_Distance = 36.14; global_settings { assumed_gamma 2.2 ambient_light rgb < 1, 1, 1 > } camera { location < 0.0 , 0.0 , View_Distance > angle 20.0 up < 0.0 , 1.0 , 0.0 > right <-1.33, 0.0 , 0.0 > look_at < 0.0 , 0.0 , 0.0 > } background { color White } light_source { < 0.0, 0.0, 100.0 > color red 2.0 green 2.0 blue 2.0 } light_source { < 0.0, 100.0, 0.0 > color red 2.0 green 2.0 blue 2.0 } union { /* Thermal ellipsoid for atom # 1 O26 at 0.2922 -0.1601 0.4167 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -3.5877, 0.9388, -2.8602 > } /* Thermal ellipsoid for atom # 2 O18 at 0.2773 -0.0619 0.1292 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -0.9543, 0.7710, -2.4497 > } /* Thermal ellipsoid for atom # 3 O1 at 0.2880 0.1124 -0.4385 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 4.2343, 0.6832, -1.9460 > } /* Thermal ellipsoid for atom # 4 O9 at 0.2749 0.0260 -0.1513 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 1.6058, 0.6975, -2.1387 > } /* Thermal ellipsoid for atom # 5 O24 at 0.1614 0.0917 0.3225 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -2.2798, -1.1764, -2.0218 > } /* Thermal ellipsoid for atom # 6 Nb37 at 0.1715 -0.1079 0.3019 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_Nb } scale < 0.8778, 0.8778, 0.8778 > } translate < -2.6191, 0.5316, -1.7446 > } /* Thermal ellipsoid for atom # 7 O15 at 0.1414 0.1791 0.0515 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 0.1825, -1.3039, -1.5757 > } /* Thermal ellipsoid for atom # 8 O7 at 0.1514 0.2587 -0.2213 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 2.6701, -1.3022, -1.3679 > } /* Thermal ellipsoid for atom # 9 O23 at 0.0326 0.3480 0.2795 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -1.3842, -3.4440, -1.2877 > } /* Thermal ellipsoid for atom # 10 Nb29 at 0.1691 -0.0120 -0.0076 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_Nb } scale < 0.8778, 0.8778, 0.8778 > } translate < 0.2040, 0.4600, -1.4022 > } /* Thermal ellipsoid for atom # 11 Nb31 at 0.1658 0.0852 -0.3147 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_Nb } scale < 0.8778, 0.8778, 0.8778 > } translate < 3.0088, 0.3695, -1.0575 > } /* Thermal ellipsoid for atom # 12 O12 at 0.0275 0.4473 -0.0411 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 1.5367, -3.5237, -0.9106 > } /* Thermal ellipsoid for atom # 13 O21 at 0.1264 -0.2768 0.2076 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -2.3209, 2.0476, -0.9361 > } /* Thermal ellipsoid for atom # 14 Nb36 at 0.0217 0.1803 0.2255 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_Nb } scale < 0.8778, 0.8778, 0.8778 > } translate < -1.3834, -1.9624, -0.8336 > } /* Thermal ellipsoid for atom # 15 O27 at 0.0041 -0.1243 0.4026 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -3.6700, 0.0919, -0.4549 > } /* Thermal ellipsoid for atom # 16 O13 at 0.1114 -0.1959 -0.0620 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 0.1180, 1.9803, -0.5234 > } /* Thermal ellipsoid for atom # 17 Nb34 at 0.0153 0.2773 -0.0866 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_Nb } scale < 0.8778, 0.8778, 0.8778 > } translate < 1.4596, -2.0458, -0.4549 > } /* Thermal ellipsoid for atom # 18 O4 at 0.1245 -0.1082 -0.3321 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 2.6073, 1.9151, -0.3599 > } /* Thermal ellipsoid for atom # 19 O19 at 0.0016 -0.0403 0.1335 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -1.2139, 0.0235, -0.1542 > } /* Thermal ellipsoid for atom # 20 O10 at -0.0009 0.0411 -0.1337 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 1.2188, -0.0282, 0.1476 > } /* Thermal ellipsoid for atom # 21 O25 at -0.1202 0.1101 0.3338 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -2.6115, -1.9262, 0.3175 > } /* Thermal ellipsoid for atom # 22 O3 at -0.0047 0.1235 -0.4033 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 3.6724, -0.0848, 0.4624 > } /* Thermal ellipsoid for atom # 23 Nb35 at -0.0185 -0.2769 0.0852 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_Nb } scale < 0.8778, 0.8778, 0.8778 > } translate < -1.4497, 2.0389, 0.4834 > } /* Thermal ellipsoid for atom # 24 O17 at -0.1110 0.1959 0.0631 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -0.1266, -1.9819, 0.5189 > } /* Thermal ellipsoid for atom # 25 O16 at -0.0319 -0.4473 0.0400 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -1.5319, 3.5169, 0.9489 > } /* Thermal ellipsoid for atom # 26 Nb33 at -0.0185 -0.1794 -0.2265 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_Nb } scale < 0.8778, 0.8778, 0.8778 > } translate < 1.3975, 1.9633, 0.8063 > } /* Thermal ellipsoid for atom # 27 O8 at -0.1291 0.2758 -0.2099 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 2.3345, -2.0392, 0.9642 > } /* Thermal ellipsoid for atom # 28 Nb38 at -0.1650 -0.0819 0.3168 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_Nb } scale < 0.8778, 0.8778, 0.8778 > } translate < -3.0172, -0.4001, 1.0424 > } /* Thermal ellipsoid for atom # 29 O6 at -0.0297 -0.3467 -0.2832 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 1.4212, 3.4472, 1.2660 > } /* Thermal ellipsoid for atom # 30 O22 at -0.1543 -0.2585 0.2210 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -2.6694, 1.2957, 1.3929 > } /* Thermal ellipsoid for atom # 31 Ti30 at -0.1698 0.0127 0.0079 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_Ti } scale < 0.8778, 0.8778, 0.8778 > } translate < -0.2048, -0.4679, 1.4064 > } /* Thermal ellipsoid for atom # 32 O14 at -0.1408 -0.1787 -0.0524 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -0.1735, 1.3040, 1.5710 > } /* Thermal ellipsoid for atom # 33 O28 at -0.2846 -0.1083 0.4437 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -4.2628, -0.7221, 1.9031 > } /* Thermal ellipsoid for atom # 34 Nb32 at -0.1721 0.1053 -0.3024 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_Nb } scale < 0.8778, 0.8778, 0.8778 > } translate < 2.6157, -0.5104, 1.7552 > } /* Thermal ellipsoid for atom # 35 O5 at -0.1581 -0.0911 -0.3216 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 2.2769, 1.1759, 1.9917 > } /* Thermal ellipsoid for atom # 36 O20 at -0.2731 -0.0238 0.1528 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < -1.6103, -0.7148, 2.1172 > } /* Thermal ellipsoid for atom # 37 O11 at -0.2774 0.0619 -0.1289 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 0.9522, -0.7721, 2.4502 > } /* Thermal ellipsoid for atom # 38 O2 at -0.2983 0.1475 -0.4175 Eigenvalues 0.0300 0.0301 0.0301 RMS displacements 0.1732 0.1734 0.1734 ORTEP ellipsoid style 705 */ /* NO EQUATOR QUADRICS FOR THIS ATOM - DEGENERATE EIGENVALUES */ object { object { quadric { < 33.3333, 33.3333, 33.3333 >, < 0.0000, 0.0000, 0.0000 >, < 0.0000, 0.0000, 0.0000 >, -2.3661 } texture { Texture_O } scale < 0.8778, 0.8778, 0.8778 > } translate < 3.5548, -0.8457, 2.9341 > } /* Bond between O26 at -3.5877 0.9388 -2.8602 and Nb37 at -2.6191 0.5316 -1.7446 Distance = 1.746 A */ cylinder {< -3.5877, 0.9388, -2.8602 > < -2.6191, 0.5316, -1.7446 > Bond_Radius texture { Bond_Texture } } /* Bond between O18 at -0.9543 0.7710 -2.4497 and Nb37 at -2.6191 0.5316 -1.7446 Distance = 2.078 A */ cylinder {< -0.9543, 0.7710, -2.4497 > < -2.6191, 0.5316, -1.7446 > Bond_Radius texture { Bond_Texture } } /* Bond between O18 at -0.9543 0.7710 -2.4497 and Nb29 at 0.2040 0.4600 -1.4022 Distance = 1.814 A */ cylinder {< -0.9543, 0.7710, -2.4497 > < 0.2040, 0.4600, -1.4022 > Bond_Radius texture { Bond_Texture } } /* Bond between O1 at 4.2343 0.6832 -1.9460 and Nb31 at 3.0088 0.3695 -1.0575 Distance = 1.761 A */ cylinder {< 4.2343, 0.6832, -1.9460 > < 3.0088, 0.3695, -1.0575 > Bond_Radius texture { Bond_Texture } } /* Bond between O9 at 1.6058 0.6975 -2.1387 and Nb29 at 0.2040 0.4600 -1.4022 Distance = 1.824 A */ cylinder {< 1.6058, 0.6975, -2.1387 > < 0.2040, 0.4600, -1.4022 > Bond_Radius texture { Bond_Texture } } /* Bond between O9 at 1.6058 0.6975 -2.1387 and Nb31 at 3.0088 0.3695 -1.0575 Distance = 2.052 A */ cylinder {< 1.6058, 0.6975, -2.1387 > < 3.0088, 0.3695, -1.0575 > Bond_Radius texture { Bond_Texture } } /* Bond between O24 at -2.2798 -1.1764 -2.0218 and Nb37 at -2.6191 0.5316 -1.7446 Distance = 2.009 A */ cylinder {< -2.2798, -1.1764, -2.0218 > < -2.6191, 0.5316, -1.7446 > Bond_Radius texture { Bond_Texture } } /* Bond between O24 at -2.2798 -1.1764 -2.0218 and Nb36 at -1.3834 -1.9624 -0.8336 Distance = 1.917 A */ cylinder {< -2.2798, -1.1764, -2.0218 > < -1.3834, -1.9624, -0.8336 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb37 at -2.6191 0.5316 -1.7446 and O21 at -2.3209 2.0476 -0.9361 Distance = 1.987 A */ cylinder {< -2.6191, 0.5316, -1.7446 > < -2.3209, 2.0476, -0.9361 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb37 at -2.6191 0.5316 -1.7446 and O27 at -3.6700 0.0919 -0.4549 Distance = 1.960 A */ cylinder {< -2.6191, 0.5316, -1.7446 > < -3.6700, 0.0919, -0.4549 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb37 at -2.6191 0.5316 -1.7446 and O19 at -1.2139 0.0235 -0.1542 Distance = 2.486 A */ cylinder {< -2.6191, 0.5316, -1.7446 > < -1.2139, 0.0235, -0.1542 > Bond_Radius texture { Bond_Texture } } /* Bond between O15 at 0.1825 -1.3039 -1.5757 and Nb29 at 0.2040 0.4600 -1.4022 Distance = 2.019 A */ cylinder {< 0.1825, -1.3039, -1.5757 > < 0.2040, 0.4600, -1.4022 > Bond_Radius texture { Bond_Texture } } /* Bond between O15 at 0.1825 -1.3039 -1.5757 and Nb36 at -1.3834 -1.9624 -0.8336 Distance = 2.112 A */ cylinder {< 0.1825, -1.3039, -1.5757 > < -1.3834, -1.9624, -0.8336 > Bond_Radius texture { Bond_Texture } } /* Bond between O15 at 0.1825 -1.3039 -1.5757 and Nb34 at 1.4596 -2.0458 -0.4549 Distance = 2.112 A */ cylinder {< 0.1825, -1.3039, -1.5757 > < 1.4596, -2.0458, -0.4549 > Bond_Radius texture { Bond_Texture } } /* Bond between O7 at 2.6701 -1.3022 -1.3679 and Nb31 at 3.0088 0.3695 -1.0575 Distance = 1.975 A */ cylinder {< 2.6701, -1.3022, -1.3679 > < 3.0088, 0.3695, -1.0575 > Bond_Radius texture { Bond_Texture } } /* Bond between O7 at 2.6701 -1.3022 -1.3679 and Nb34 at 1.4596 -2.0458 -0.4549 Distance = 1.924 A */ cylinder {< 2.6701, -1.3022, -1.3679 > < 1.4596, -2.0458, -0.4549 > Bond_Radius texture { Bond_Texture } } /* Bond between O23 at -1.3842 -3.4440 -1.2877 and Nb36 at -1.3834 -1.9624 -0.8336 Distance = 1.765 A */ cylinder {< -1.3842, -3.4440, -1.2877 > < -1.3834, -1.9624, -0.8336 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb29 at 0.2040 0.4600 -1.4022 and O13 at 0.1180 1.9803 -0.5234 Distance = 2.003 A */ cylinder {< 0.2040, 0.4600, -1.4022 > < 0.1180, 1.9803, -0.5234 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb29 at 0.2040 0.4600 -1.4022 and O19 at -1.2139 0.0235 -0.1542 Distance = 2.209 A */ cylinder {< 0.2040, 0.4600, -1.4022 > < -1.2139, 0.0235, -0.1542 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb29 at 0.2040 0.4600 -1.4022 and O10 at 1.2188 -0.0282 0.1476 Distance = 2.182 A */ cylinder {< 0.2040, 0.4600, -1.4022 > < 1.2188, -0.0282, 0.1476 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb31 at 3.0088 0.3695 -1.0575 and O4 at 2.6073 1.9151 -0.3599 Distance = 1.985 A */ cylinder {< 3.0088, 0.3695, -1.0575 > < 2.6073, 1.9151, -0.3599 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb31 at 3.0088 0.3695 -1.0575 and O10 at 1.2188 -0.0282 0.1476 Distance = 2.500 A */ cylinder {< 3.0088, 0.3695, -1.0575 > < 1.2188, -0.0282, 0.1476 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb31 at 3.0088 0.3695 -1.0575 and O3 at 3.6724 -0.0848 0.4624 Distance = 1.959 A */ cylinder {< 3.0088, 0.3695, -1.0575 > < 3.6724, -0.0848, 0.4624 > Bond_Radius texture { Bond_Texture } } /* Bond between O12 at 1.5367 -3.5237 -0.9106 and Nb34 at 1.4596 -2.0458 -0.4549 Distance = 1.764 A */ cylinder {< 1.5367, -3.5237, -0.9106 > < 1.4596, -2.0458, -0.4549 > Bond_Radius texture { Bond_Texture } } /* Bond between O21 at -2.3209 2.0476 -0.9361 and Nb35 at -1.4497 2.0389 0.4834 Distance = 1.897 A */ cylinder {< -2.3209, 2.0476, -0.9361 > < -1.4497, 2.0389, 0.4834 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb36 at -1.3834 -1.9624 -0.8336 and O19 at -1.2139 0.0235 -0.1542 Distance = 2.399 A */ cylinder {< -1.3834, -1.9624, -0.8336 > < -1.2139, 0.0235, -0.1542 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb36 at -1.3834 -1.9624 -0.8336 and O25 at -2.6115 -1.9262 0.3175 Distance = 1.918 A */ cylinder {< -1.3834, -1.9624, -0.8336 > < -2.6115, -1.9262, 0.3175 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb36 at -1.3834 -1.9624 -0.8336 and O17 at -0.1266 -1.9819 0.5189 Distance = 2.103 A */ cylinder {< -1.3834, -1.9624, -0.8336 > < -0.1266, -1.9819, 0.5189 > Bond_Radius texture { Bond_Texture } } /* Bond between O27 at -3.6700 0.0919 -0.4549 and Nb38 at -3.0172 -0.4001 1.0424 Distance = 1.943 A */ cylinder {< -3.6700, 0.0919, -0.4549 > < -3.0172, -0.4001, 1.0424 > Bond_Radius texture { Bond_Texture } } /* Bond between O13 at 0.1180 1.9803 -0.5234 and Nb35 at -1.4497 2.0389 0.4834 Distance = 2.124 A */ cylinder {< 0.1180, 1.9803, -0.5234 > < -1.4497, 2.0389, 0.4834 > Bond_Radius texture { Bond_Texture } } /* Bond between O13 at 0.1180 1.9803 -0.5234 and Nb33 at 1.3975 1.9633 0.8063 Distance = 2.102 A */ cylinder {< 0.1180, 1.9803, -0.5234 > < 1.3975, 1.9633, 0.8063 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb34 at 1.4596 -2.0458 -0.4549 and O10 at 1.2188 -0.0282 0.1476 Distance = 2.414 A */ cylinder {< 1.4596, -2.0458, -0.4549 > < 1.2188, -0.0282, 0.1476 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb34 at 1.4596 -2.0458 -0.4549 and O17 at -0.1266 -1.9819 0.5189 Distance = 2.122 A */ cylinder {< 1.4596, -2.0458, -0.4549 > < -0.1266, -1.9819, 0.5189 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb34 at 1.4596 -2.0458 -0.4549 and O8 at 2.3345 -2.0392 0.9642 Distance = 1.899 A */ cylinder {< 1.4596, -2.0458, -0.4549 > < 2.3345, -2.0392, 0.9642 > Bond_Radius texture { Bond_Texture } } /* Bond between O4 at 2.6073 1.9151 -0.3599 and Nb33 at 1.3975 1.9633 0.8063 Distance = 1.915 A */ cylinder {< 2.6073, 1.9151, -0.3599 > < 1.3975, 1.9633, 0.8063 > Bond_Radius texture { Bond_Texture } } /* Bond between O19 at -1.2139 0.0235 -0.1542 and Nb35 at -1.4497 2.0389 0.4834 Distance = 2.423 A */ cylinder {< -1.2139, 0.0235, -0.1542 > < -1.4497, 2.0389, 0.4834 > Bond_Radius texture { Bond_Texture } } /* Bond between O19 at -1.2139 0.0235 -0.1542 and Nb38 at -3.0172 -0.4001 1.0424 Distance = 2.512 A */ cylinder {< -1.2139, 0.0235, -0.1542 > < -3.0172, -0.4001, 1.0424 > Bond_Radius texture { Bond_Texture } } /* Bond between O19 at -1.2139 0.0235 -0.1542 and Ti30 at -0.2048 -0.4679 1.4064 Distance = 2.190 A */ cylinder {< -1.2139, 0.0235, -0.1542 > < -0.2048, -0.4679, 1.4064 > Bond_Radius texture { Bond_Texture } } /* Bond between O10 at 1.2188 -0.0282 0.1476 and Nb33 at 1.3975 1.9633 0.8063 Distance = 2.398 A */ cylinder {< 1.2188, -0.0282, 0.1476 > < 1.3975, 1.9633, 0.8063 > Bond_Radius texture { Bond_Texture } } /* Bond between O10 at 1.2188 -0.0282 0.1476 and Ti30 at -0.2048 -0.4679 1.4064 Distance = 2.222 A */ cylinder {< 1.2188, -0.0282, 0.1476 > < -0.2048, -0.4679, 1.4064 > Bond_Radius texture { Bond_Texture } } /* Bond between O10 at 1.2188 -0.0282 0.1476 and Nb32 at 2.6157 -0.5104 1.7552 Distance = 2.488 A */ cylinder {< 1.2188, -0.0282, 0.1476 > < 2.6157, -0.5104, 1.7552 > Bond_Radius texture { Bond_Texture } } /* Bond between O25 at -2.6115 -1.9262 0.3175 and Nb38 at -3.0172 -0.4001 1.0424 Distance = 1.979 A */ cylinder {< -2.6115, -1.9262, 0.3175 > < -3.0172, -0.4001, 1.0424 > Bond_Radius texture { Bond_Texture } } /* Bond between O3 at 3.6724 -0.0848 0.4624 and Nb32 at 2.6157 -0.5104 1.7552 Distance = 1.963 A */ cylinder {< 3.6724, -0.0848, 0.4624 > < 2.6157, -0.5104, 1.7552 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb35 at -1.4497 2.0389 0.4834 and O16 at -1.5319 3.5169 0.9489 Distance = 1.768 A */ cylinder {< -1.4497, 2.0389, 0.4834 > < -1.5319, 3.5169, 0.9489 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb35 at -1.4497 2.0389 0.4834 and O22 at -2.6694 1.2957 1.3929 Distance = 1.929 A */ cylinder {< -1.4497, 2.0389, 0.4834 > < -2.6694, 1.2957, 1.3929 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb35 at -1.4497 2.0389 0.4834 and O14 at -0.1735 1.3040 1.5710 Distance = 2.086 A */ cylinder {< -1.4497, 2.0389, 0.4834 > < -0.1735, 1.3040, 1.5710 > Bond_Radius texture { Bond_Texture } } /* Bond between O17 at -0.1266 -1.9819 0.5189 and Ti30 at -0.2048 -0.4679 1.4064 Distance = 2.001 A */ cylinder {< -0.1266, -1.9819, 0.5189 > < -0.2048, -0.4679, 1.4064 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb33 at 1.3975 1.9633 0.8063 and O6 at 1.4212 3.4472 1.2660 Distance = 1.770 A */ cylinder {< 1.3975, 1.9633, 0.8063 > < 1.4212, 3.4472, 1.2660 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb33 at 1.3975 1.9633 0.8063 and O14 at -0.1735 1.3040 1.5710 Distance = 2.127 A */ cylinder {< 1.3975, 1.9633, 0.8063 > < -0.1735, 1.3040, 1.5710 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb33 at 1.3975 1.9633 0.8063 and O5 at 2.2769 1.1759 1.9917 Distance = 1.906 A */ cylinder {< 1.3975, 1.9633, 0.8063 > < 2.2769, 1.1759, 1.9917 > Bond_Radius texture { Bond_Texture } } /* Bond between O8 at 2.3345 -2.0392 0.9642 and Nb32 at 2.6157 -0.5104 1.7552 Distance = 1.987 A */ cylinder {< 2.3345, -2.0392, 0.9642 > < 2.6157, -0.5104, 1.7552 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb38 at -3.0172 -0.4001 1.0424 and O22 at -2.6694 1.2957 1.3929 Distance = 2.012 A */ cylinder {< -3.0172, -0.4001, 1.0424 > < -2.6694, 1.2957, 1.3929 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb38 at -3.0172 -0.4001 1.0424 and O28 at -4.2628 -0.7221 1.9031 Distance = 1.763 A */ cylinder {< -3.0172, -0.4001, 1.0424 > < -4.2628, -0.7221, 1.9031 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb38 at -3.0172 -0.4001 1.0424 and O20 at -1.6103 -0.7148 2.1172 Distance = 2.048 A */ cylinder {< -3.0172, -0.4001, 1.0424 > < -1.6103, -0.7148, 2.1172 > Bond_Radius texture { Bond_Texture } } /* Bond between Ti30 at -0.2048 -0.4679 1.4064 and O14 at -0.1735 1.3040 1.5710 Distance = 2.028 A */ cylinder {< -0.2048, -0.4679, 1.4064 > < -0.1735, 1.3040, 1.5710 > Bond_Radius texture { Bond_Texture } } /* Bond between Ti30 at -0.2048 -0.4679 1.4064 and O20 at -1.6103 -0.7148 2.1172 Distance = 1.816 A */ cylinder {< -0.2048, -0.4679, 1.4064 > < -1.6103, -0.7148, 2.1172 > Bond_Radius texture { Bond_Texture } } /* Bond between Ti30 at -0.2048 -0.4679 1.4064 and O11 at 0.9522 -0.7721 2.4502 Distance = 1.809 A */ cylinder {< -0.2048, -0.4679, 1.4064 > < 0.9522, -0.7721, 2.4502 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb32 at 2.6157 -0.5104 1.7552 and O5 at 2.2769 1.1759 1.9917 Distance = 1.978 A */ cylinder {< 2.6157, -0.5104, 1.7552 > < 2.2769, 1.1759, 1.9917 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb32 at 2.6157 -0.5104 1.7552 and O11 at 0.9522 -0.7721 2.4502 Distance = 2.075 A */ cylinder {< 2.6157, -0.5104, 1.7552 > < 0.9522, -0.7721, 2.4502 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb32 at 2.6157 -0.5104 1.7552 and O2 at 3.5548 -0.8457 2.9341 Distance = 1.759 A */ cylinder {< 2.6157, -0.5104, 1.7552 > < 3.5548, -0.8457, 2.9341 > Bond_Radius texture { Bond_Texture } } rotate < 0.0000, 0.0000, 0.0000 > translate < 0.0000, 0.0000, 0.0000 > }