/* 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 : c:\documents and settings\andy\bureau\ortep.xyz Creation date : Tuesday, 7 April 2009 Creation time : 11:13:26 */ #version 3.5 ; #include "colors.inc" #include "textures.inc" #include "metals.inc" #declare Bond_Texture = texture { pigment {color Wheat } finish { Metal } } #declare Floor_Texture = texture { pigment {color CornflowerBlue } finish { Dull } } #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_Ti = texture { pigment {color Gray15 } finish { Shiny } } #declare Texture_Nb = texture { pigment {color Gray65 } finish { Shiny } } #declare Bond_Radius = 0.043; #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 = 38.22; global_settings { assumed_gamma 2.2 ambient_light rgb < 1, 1, 1 > } camera { location < 0.0 , -0.85 , 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 O28 at -0.4189 -0.0679 0.3283 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -3.3116, 0.6067, -3.1705 > } /* Thermal ellipsoid for atom # 2 O27 at -0.1221 -0.0668 0.2824 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -0.8052, 0.5898, -2.5235 > } /* Thermal ellipsoid for atom # 3 O24 at -0.2632 0.1532 0.2115 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -2.0792, -1.3064, -2.0460 > } /* Thermal ellipsoid for atom # 4 O26 at 0.1703 -0.0674 0.2528 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 1.6776, 0.5882, -2.0198 > } /* Thermal ellipsoid for atom # 5 Nb38 at -0.3063 -0.0401 0.1958 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -2.4590, 0.3594, -1.9394 > } /* Thermal ellipsoid for atom # 6 O25 at 0.4741 -0.0645 0.2362 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 4.2689, 0.5571, -1.6183 > } /* Thermal ellipsoid for atom # 7 O23 at 0.0177 0.1603 0.1693 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 0.2943, -1.3749, -1.4439 > } /* Thermal ellipsoid for atom # 8 Ti30 at 0.0142 -0.0400 0.1644 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 0.2631, 0.3512, -1.3958 > } /* Thermal ellipsoid for atom # 9 O20 at -0.1547 0.4037 0.1196 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -1.2306, -3.4719, -1.1754 > } /* Thermal ellipsoid for atom # 10 O21 at -0.2773 -0.2192 0.1180 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -2.2747, 1.8993, -1.2392 > } /* Thermal ellipsoid for atom # 11 O22 at 0.2991 0.1524 0.1518 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 2.6931, -1.3129, -1.0531 > } /* Thermal ellipsoid for atom # 12 Nb37 at 0.3366 -0.0415 0.1310 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 2.9999, 0.3563, -0.8346 > } /* Thermal ellipsoid for atom # 13 O16 at -0.4196 0.0038 0.0422 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -3.5627, -0.0227, -0.7205 > } /* Thermal ellipsoid for atom # 14 Nb36 at -0.1555 0.2326 0.0746 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -1.2735, -1.9986, -0.7829 > } /* Thermal ellipsoid for atom # 15 O18 at 0.1814 0.4040 0.0806 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 1.6184, -3.4829, -0.5536 > } /* Thermal ellipsoid for atom # 16 O19 at 0.0039 -0.2213 0.0759 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 0.1016, 1.9104, -0.6379 > } /* Thermal ellipsoid for atom # 17 O17 at 0.2892 -0.2251 0.0646 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 2.5390, 1.9374, -0.2977 > } /* Thermal ellipsoid for atom # 18 Nb35 at 0.1691 0.2327 0.0391 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 1.4807, -2.0071, -0.2010 > } /* Thermal ellipsoid for atom # 19 O15 at -0.1391 0.0009 0.0145 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -1.1808, -0.0043, -0.2430 > } /* Thermal ellipsoid for atom # 20 O12 at -0.2881 0.2232 -0.0619 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -2.5274, -1.9207, 0.2750 > } /* Thermal ellipsoid for atom # 21 Nb34 at -0.1709 -0.2317 -0.0419 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -1.4983, 1.9985, 0.2239 > } /* Thermal ellipsoid for atom # 22 O14 at 0.1387 -0.0018 -0.0141 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 1.1774, 0.0125, 0.2395 > } /* Thermal ellipsoid for atom # 23 O10 at -0.1830 -0.4025 -0.0845 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -1.6354, 3.4692, 0.5858 > } /* Thermal ellipsoid for atom # 24 O13 at 0.4192 -0.0027 -0.0424 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 3.5597, 0.0133, 0.7219 > } /* Thermal ellipsoid for atom # 25 O11 at -0.0050 0.2210 -0.0753 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -0.1101, -1.9082, 0.6318 > } /* Thermal ellipsoid for atom # 26 Nb33 at 0.1546 -0.2341 -0.0716 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 1.2681, 2.0118, 0.7562 > } /* Thermal ellipsoid for atom # 27 Nb32 at -0.3362 0.0442 -0.1308 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -2.9964, -0.3799, 0.8329 > } /* Thermal ellipsoid for atom # 28 O8 at 0.1512 -0.4049 -0.1164 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 1.2031, 3.4823, 1.1453 > } /* Thermal ellipsoid for atom # 29 O7 at -0.3011 -0.1500 -0.1536 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -2.7115, 1.2920, 1.0669 > } /* Thermal ellipsoid for atom # 30 O9 at 0.2764 0.2200 -0.1208 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 2.2644, -1.9068, 1.2623 > } /* Thermal ellipsoid for atom # 31 O3 at -0.4712 0.0781 -0.2385 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -4.2467, -0.6739, 1.6398 > } /* Thermal ellipsoid for atom # 32 Ti29 at -0.0143 0.0394 -0.1652 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -0.2648, -0.3463, 1.4029 > } /* Thermal ellipsoid for atom # 33 O6 at -0.0168 -0.1606 -0.1691 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -0.2862, 1.3776, 1.4428 > } /* Thermal ellipsoid for atom # 34 Nb31 at 0.3073 0.0362 -0.1964 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 2.4675, -0.3261, 1.9454 > } /* Thermal ellipsoid for atom # 35 O5 at 0.2647 -0.1567 -0.2083 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 2.0953, 1.3371, 2.0196 > } /* Thermal ellipsoid for atom # 36 O4 at -0.1701 0.0673 -0.2530 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < -1.6759, -0.5874, 2.0217 > } /* Thermal ellipsoid for atom # 37 O2 at 0.1230 0.0639 -0.2814 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 0.8137, -0.5653, 2.5160 > } /* Thermal ellipsoid for atom # 38 O1 at 0.4226 0.0617 -0.3274 Eigenvalues 0.0299 0.0299 0.0300 RMS displacements 0.1730 0.1730 0.1732 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 < 0.8620, 0.8620, 0.8620 > } translate < 3.3442, -0.5538, 3.1663 > } /* Bond between O28 at -3.3116 0.6067 -3.1705 and Nb38 at -2.4590 0.3594 -1.9394 Distance = 1.761 A */ cylinder {< -3.3116, 0.6067, -3.1705 > < -2.4590, 0.3594, -1.9394 > Bond_Radius texture { Bond_Texture } } /* Bond between O27 at -0.8052 0.5898 -2.5235 and Nb38 at -2.4590 0.3594 -1.9394 Distance = 2.052 A */ cylinder {< -0.8052, 0.5898, -2.5235 > < -2.4590, 0.3594, -1.9394 > Bond_Radius texture { Bond_Texture } } /* Bond between O27 at -0.8052 0.5898 -2.5235 and Ti30 at 0.2631 0.3512 -1.3958 Distance = 1.823 A */ cylinder {< -0.8052, 0.5898, -2.5235 > < 0.2631, 0.3512, -1.3958 > Bond_Radius texture { Bond_Texture } } /* Bond between O24 at -2.0792 -1.3064 -2.0460 and Nb38 at -2.4590 0.3594 -1.9394 Distance = 1.986 A */ cylinder {< -2.0792, -1.3064, -2.0460 > < -2.4590, 0.3594, -1.9394 > Bond_Radius texture { Bond_Texture } } /* Bond between O24 at -2.0792 -1.3064 -2.0460 and Nb36 at -1.2735 -1.9986 -0.7829 Distance = 1.915 A */ cylinder {< -2.0792, -1.3064, -2.0460 > < -1.2735, -1.9986, -0.7829 > Bond_Radius texture { Bond_Texture } } /* Bond between O26 at 1.6776 0.5882 -2.0198 and Ti30 at 0.2631 0.3512 -1.3958 Distance = 1.815 A */ cylinder {< 1.6776, 0.5882, -2.0198 > < 0.2631, 0.3512, -1.3958 > Bond_Radius texture { Bond_Texture } } /* Bond between O26 at 1.6776 0.5882 -2.0198 and Nb37 at 2.9999 0.3563 -0.8346 Distance = 2.078 A */ cylinder {< 1.6776, 0.5882, -2.0198 > < 2.9999, 0.3563, -0.8346 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb38 at -2.4590 0.3594 -1.9394 and O21 at -2.2747 1.8993 -1.2392 Distance = 1.974 A */ cylinder {< -2.4590, 0.3594, -1.9394 > < -2.2747, 1.8993, -1.2392 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb38 at -2.4590 0.3594 -1.9394 and O16 at -3.5627 -0.0227 -0.7205 Distance = 1.958 A */ cylinder {< -2.4590, 0.3594, -1.9394 > < -3.5627, -0.0227, -0.7205 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb38 at -2.4590 0.3594 -1.9394 and O15 at -1.1808 -0.0043 -0.2430 Distance = 2.500 A */ cylinder {< -2.4590, 0.3594, -1.9394 > < -1.1808, -0.0043, -0.2430 > Bond_Radius texture { Bond_Texture } } /* Bond between O25 at 4.2689 0.5571 -1.6183 and Nb37 at 2.9999 0.3563 -0.8346 Distance = 1.746 A */ cylinder {< 4.2689, 0.5571, -1.6183 > < 2.9999, 0.3563, -0.8346 > Bond_Radius texture { Bond_Texture } } /* Bond between O23 at 0.2943 -1.3749 -1.4439 and Ti30 at 0.2631 0.3512 -1.3958 Distance = 2.004 A */ cylinder {< 0.2943, -1.3749, -1.4439 > < 0.2631, 0.3512, -1.3958 > Bond_Radius texture { Bond_Texture } } /* Bond between O23 at 0.2943 -1.3749 -1.4439 and Nb36 at -1.2735 -1.9986 -0.7829 Distance = 2.102 A */ cylinder {< 0.2943, -1.3749, -1.4439 > < -1.2735, -1.9986, -0.7829 > Bond_Radius texture { Bond_Texture } } /* Bond between O23 at 0.2943 -1.3749 -1.4439 and Nb35 at 1.4807 -2.0071 -0.2010 Distance = 2.124 A */ cylinder {< 0.2943, -1.3749, -1.4439 > < 1.4807, -2.0071, -0.2010 > Bond_Radius texture { Bond_Texture } } /* Bond between Ti30 at 0.2631 0.3512 -1.3958 and O19 at 0.1016 1.9104 -0.6379 Distance = 2.020 A */ cylinder {< 0.2631, 0.3512, -1.3958 > < 0.1016, 1.9104, -0.6379 > Bond_Radius texture { Bond_Texture } } /* Bond between Ti30 at 0.2631 0.3512 -1.3958 and O15 at -1.1808 -0.0043 -0.2430 Distance = 2.183 A */ cylinder {< 0.2631, 0.3512, -1.3958 > < -1.1808, -0.0043, -0.2430 > Bond_Radius texture { Bond_Texture } } /* Bond between Ti30 at 0.2631 0.3512 -1.3958 and O14 at 1.1774 0.0125 0.2395 Distance = 2.209 A */ cylinder {< 0.2631, 0.3512, -1.3958 > < 1.1774, 0.0125, 0.2395 > Bond_Radius texture { Bond_Texture } } /* Bond between O20 at -1.2306 -3.4719 -1.1754 and Nb36 at -1.2735 -1.9986 -0.7829 Distance = 1.769 A */ cylinder {< -1.2306, -3.4719, -1.1754 > < -1.2735, -1.9986, -0.7829 > Bond_Radius texture { Bond_Texture } } /* Bond between O21 at -2.2747 1.8993 -1.2392 and Nb34 at -1.4983 1.9985 0.2239 Distance = 1.925 A */ cylinder {< -2.2747, 1.8993, -1.2392 > < -1.4983, 1.9985, 0.2239 > Bond_Radius texture { Bond_Texture } } /* Bond between O22 at 2.6931 -1.3129 -1.0531 and Nb37 at 2.9999 0.3563 -0.8346 Distance = 1.985 A */ cylinder {< 2.6931, -1.3129, -1.0531 > < 2.9999, 0.3563, -0.8346 > Bond_Radius texture { Bond_Texture } } /* Bond between O22 at 2.6931 -1.3129 -1.0531 and Nb35 at 1.4807 -2.0071 -0.2010 Distance = 1.898 A */ cylinder {< 2.6931, -1.3129, -1.0531 > < 1.4807, -2.0071, -0.2010 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb37 at 2.9999 0.3563 -0.8346 and O17 at 2.5390 1.9374 -0.2977 Distance = 2.009 A */ cylinder {< 2.9999, 0.3563, -0.8346 > < 2.5390, 1.9374, -0.2977 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb37 at 2.9999 0.3563 -0.8346 and O14 at 1.1774 0.0125 0.2395 Distance = 2.486 A */ cylinder {< 2.9999, 0.3563, -0.8346 > < 1.1774, 0.0125, 0.2395 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb37 at 2.9999 0.3563 -0.8346 and O13 at 3.5597 0.0133 0.7219 Distance = 1.960 A */ cylinder {< 2.9999, 0.3563, -0.8346 > < 3.5597, 0.0133, 0.7219 > Bond_Radius texture { Bond_Texture } } /* Bond between O16 at -3.5627 -0.0227 -0.7205 and Nb32 at -2.9964 -0.3799 0.8329 Distance = 1.962 A */ cylinder {< -3.5627, -0.0227, -0.7205 > < -2.9964, -0.3799, 0.8329 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb36 at -1.2735 -1.9986 -0.7829 and O15 at -1.1808 -0.0043 -0.2430 Distance = 2.399 A */ cylinder {< -1.2735, -1.9986, -0.7829 > < -1.1808, -0.0043, -0.2430 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb36 at -1.2735 -1.9986 -0.7829 and O12 at -2.5274 -1.9207 0.2750 Distance = 1.905 A */ cylinder {< -1.2735, -1.9986, -0.7829 > < -2.5274, -1.9207, 0.2750 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb36 at -1.2735 -1.9986 -0.7829 and O11 at -0.1101 -1.9082 0.6318 Distance = 2.127 A */ cylinder {< -1.2735, -1.9986, -0.7829 > < -0.1101, -1.9082, 0.6318 > Bond_Radius texture { Bond_Texture } } /* Bond between O18 at 1.6184 -3.4829 -0.5536 and Nb35 at 1.4807 -2.0071 -0.2010 Distance = 1.768 A */ cylinder {< 1.6184, -3.4829, -0.5536 > < 1.4807, -2.0071, -0.2010 > Bond_Radius texture { Bond_Texture } } /* Bond between O19 at 0.1016 1.9104 -0.6379 and Nb34 at -1.4983 1.9985 0.2239 Distance = 2.111 A */ cylinder {< 0.1016, 1.9104, -0.6379 > < -1.4983, 1.9985, 0.2239 > Bond_Radius texture { Bond_Texture } } /* Bond between O19 at 0.1016 1.9104 -0.6379 and Nb33 at 1.2681 2.0118 0.7562 Distance = 2.112 A */ cylinder {< 0.1016, 1.9104, -0.6379 > < 1.2681, 2.0118, 0.7562 > Bond_Radius texture { Bond_Texture } } /* Bond between O17 at 2.5390 1.9374 -0.2977 and Nb33 at 1.2681 2.0118 0.7562 Distance = 1.917 A */ cylinder {< 2.5390, 1.9374, -0.2977 > < 1.2681, 2.0118, 0.7562 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb35 at 1.4807 -2.0071 -0.2010 and O14 at 1.1774 0.0125 0.2395 Distance = 2.424 A */ cylinder {< 1.4807, -2.0071, -0.2010 > < 1.1774, 0.0125, 0.2395 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb35 at 1.4807 -2.0071 -0.2010 and O11 at -0.1101 -1.9082 0.6318 Distance = 2.086 A */ cylinder {< 1.4807, -2.0071, -0.2010 > < -0.1101, -1.9082, 0.6318 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb35 at 1.4807 -2.0071 -0.2010 and O9 at 2.2644 -1.9068 1.2623 Distance = 1.929 A */ cylinder {< 1.4807, -2.0071, -0.2010 > < 2.2644, -1.9068, 1.2623 > Bond_Radius texture { Bond_Texture } } /* Bond between O15 at -1.1808 -0.0043 -0.2430 and Nb34 at -1.4983 1.9985 0.2239 Distance = 2.414 A */ cylinder {< -1.1808, -0.0043, -0.2430 > < -1.4983, 1.9985, 0.2239 > Bond_Radius texture { Bond_Texture } } /* Bond between O15 at -1.1808 -0.0043 -0.2430 and Nb32 at -2.9964 -0.3799 0.8329 Distance = 2.487 A */ cylinder {< -1.1808, -0.0043, -0.2430 > < -2.9964, -0.3799, 0.8329 > Bond_Radius texture { Bond_Texture } } /* Bond between O15 at -1.1808 -0.0043 -0.2430 and Ti29 at -0.2648 -0.3463 1.4029 Distance = 2.221 A */ cylinder {< -1.1808, -0.0043, -0.2430 > < -0.2648, -0.3463, 1.4029 > Bond_Radius texture { Bond_Texture } } /* Bond between O12 at -2.5274 -1.9207 0.2750 and Nb32 at -2.9964 -0.3799 0.8329 Distance = 1.977 A */ cylinder {< -2.5274, -1.9207, 0.2750 > < -2.9964, -0.3799, 0.8329 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb34 at -1.4983 1.9985 0.2239 and O10 at -1.6354 3.4692 0.5858 Distance = 1.764 A */ cylinder {< -1.4983, 1.9985, 0.2239 > < -1.6354, 3.4692, 0.5858 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb34 at -1.4983 1.9985 0.2239 and O7 at -2.7115 1.2920 1.0669 Distance = 1.900 A */ cylinder {< -1.4983, 1.9985, 0.2239 > < -2.7115, 1.2920, 1.0669 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb34 at -1.4983 1.9985 0.2239 and O6 at -0.2862 1.3776 1.4428 Distance = 2.120 A */ cylinder {< -1.4983, 1.9985, 0.2239 > < -0.2862, 1.3776, 1.4428 > Bond_Radius texture { Bond_Texture } } /* Bond between O14 at 1.1774 0.0125 0.2395 and Nb33 at 1.2681 2.0118 0.7562 Distance = 2.398 A */ cylinder {< 1.1774, 0.0125, 0.2395 > < 1.2681, 2.0118, 0.7562 > Bond_Radius texture { Bond_Texture } } /* Bond between O14 at 1.1774 0.0125 0.2395 and Ti29 at -0.2648 -0.3463 1.4029 Distance = 2.190 A */ cylinder {< 1.1774, 0.0125, 0.2395 > < -0.2648, -0.3463, 1.4029 > Bond_Radius texture { Bond_Texture } } /* Bond between O14 at 1.1774 0.0125 0.2395 and Nb31 at 2.4675 -0.3261 1.9454 Distance = 2.512 A */ cylinder {< 1.1774, 0.0125, 0.2395 > < 2.4675, -0.3261, 1.9454 > Bond_Radius texture { Bond_Texture } } /* Bond between O13 at 3.5597 0.0133 0.7219 and Nb31 at 2.4675 -0.3261 1.9454 Distance = 1.943 A */ cylinder {< 3.5597, 0.0133, 0.7219 > < 2.4675, -0.3261, 1.9454 > Bond_Radius texture { Bond_Texture } } /* Bond between O11 at -0.1101 -1.9082 0.6318 and Ti29 at -0.2648 -0.3463 1.4029 Distance = 2.029 A */ cylinder {< -0.1101, -1.9082, 0.6318 > < -0.2648, -0.3463, 1.4029 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb33 at 1.2681 2.0118 0.7562 and O8 at 1.2031 3.4823 1.1453 Distance = 1.766 A */ cylinder {< 1.2681, 2.0118, 0.7562 > < 1.2031, 3.4823, 1.1453 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb33 at 1.2681 2.0118 0.7562 and O6 at -0.2862 1.3776 1.4428 Distance = 2.104 A */ cylinder {< 1.2681, 2.0118, 0.7562 > < -0.2862, 1.3776, 1.4428 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb33 at 1.2681 2.0118 0.7562 and O5 at 2.0953 1.3371 2.0196 Distance = 1.919 A */ cylinder {< 1.2681, 2.0118, 0.7562 > < 2.0953, 1.3371, 2.0196 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb32 at -2.9964 -0.3799 0.8329 and O7 at -2.7115 1.2920 1.0669 Distance = 1.986 A */ cylinder {< -2.9964, -0.3799, 0.8329 > < -2.7115, 1.2920, 1.0669 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb32 at -2.9964 -0.3799 0.8329 and O3 at -4.2467 -0.6739 1.6398 Distance = 1.760 A */ cylinder {< -2.9964, -0.3799, 0.8329 > < -4.2467, -0.6739, 1.6398 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb32 at -2.9964 -0.3799 0.8329 and O4 at -1.6759 -0.5874 2.0217 Distance = 2.075 A */ cylinder {< -2.9964, -0.3799, 0.8329 > < -1.6759, -0.5874, 2.0217 > Bond_Radius texture { Bond_Texture } } /* Bond between O9 at 2.2644 -1.9068 1.2623 and Nb31 at 2.4675 -0.3261 1.9454 Distance = 2.012 A */ cylinder {< 2.2644, -1.9068, 1.2623 > < 2.4675, -0.3261, 1.9454 > Bond_Radius texture { Bond_Texture } } /* Bond between Ti29 at -0.2648 -0.3463 1.4029 and O6 at -0.2862 1.3776 1.4428 Distance = 2.001 A */ cylinder {< -0.2648, -0.3463, 1.4029 > < -0.2862, 1.3776, 1.4428 > Bond_Radius texture { Bond_Texture } } /* Bond between Ti29 at -0.2648 -0.3463 1.4029 and O4 at -1.6759 -0.5874 2.0217 Distance = 1.809 A */ cylinder {< -0.2648, -0.3463, 1.4029 > < -1.6759, -0.5874, 2.0217 > Bond_Radius texture { Bond_Texture } } /* Bond between Ti29 at -0.2648 -0.3463 1.4029 and O2 at 0.8137 -0.5653 2.5160 Distance = 1.816 A */ cylinder {< -0.2648, -0.3463, 1.4029 > < 0.8137, -0.5653, 2.5160 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb31 at 2.4675 -0.3261 1.9454 and O5 at 2.0953 1.3371 2.0196 Distance = 1.979 A */ cylinder {< 2.4675, -0.3261, 1.9454 > < 2.0953, 1.3371, 2.0196 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb31 at 2.4675 -0.3261 1.9454 and O2 at 0.8137 -0.5653 2.5160 Distance = 2.048 A */ cylinder {< 2.4675, -0.3261, 1.9454 > < 0.8137, -0.5653, 2.5160 > Bond_Radius texture { Bond_Texture } } /* Bond between Nb31 at 2.4675 -0.3261 1.9454 and O1 at 3.3442 -0.5538 3.1663 Distance = 1.764 A */ cylinder {< 2.4675, -0.3261, 1.9454 > < 3.3442, -0.5538, 3.1663 > Bond_Radius texture { Bond_Texture } } rotate < 0.0000, 0.0000, 0.0000 > translate < 0.0000, 0.0000, 0.0000 > } /** object { plane {y, -4.48295 } texture { Floor_Texture }} **/