├── 01-Structure-Representation.ipynb ├── 02-Function-Calculators.ipynb ├── 03-SrFit-demo-constraints-restraints.ipynb ├── 04-SrFit-two-datasets.ipynb ├── 05-Fit-NaCl-BVS-restraint.ipynb ├── 06-Fit-CdSe-nanoparticle.ipynb ├── 08-Orient-Naphthalene.ipynb ├── 09-Magnetic-PDF.ipynb ├── 10-NPDF-Fit-twothetazero.ipynb ├── 99-problems.ipynb ├── 99-solutions.ipynb ├── Au.cif ├── CdSe.gr ├── CdSe_T5.xyz ├── CdSe_zinc-blende.cif ├── MnO_struc.stru ├── MnOfit_PDFgui.fgr ├── NaCl.cif ├── NaCl.gr ├── Ni-9008476.cif ├── Ni-q27r60-xray.gr ├── Ni.cif ├── README.md ├── TiO2_rutile.cif ├── cdse_functions.py ├── naphthalene.cif ├── naphthalene.gr ├── naphthalene_functions.py ├── ni_755tthM.dat ├── quinacridone-beta.cif └── wip ├── 07-Fit-Naphthalene-PDF-simple.py ├── 08-Fit-Naphthalene-PDF-improved.py ├── Fit-Naphthalene.ipynb └── naphthalene.cif /01-Structure-Representation.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "markdown", 5 | "metadata": {}, 6 | "source": [ 7 | "# Structure Representations" 8 | ] 9 | }, 10 | { 11 | "cell_type": "markdown", 12 | "metadata": {}, 13 | "source": [ 14 | "The [DiffPy-CMI](http://www.diffpy.org/products/diffpycmi/) framework provides several options for representing atomic structures of materials. Here we demonstrate basic operations on structure models using the [diffpy.structure](https://github.com/diffpy/diffpy.structure) and [pyobjcryst](https://github.com/diffpy/pyobjcryst) Python packages included in the DiffPy-CMI software.\n", 15 | "\n", 16 | "**Contents**\n", 17 | "\n", 18 | "> [diffpy.structure](#diffpy.structure)
\n", 19 | "> [pyobjcryst](#pyobjcryst)" 20 | ] 21 | }, 22 | { 23 | "cell_type": "markdown", 24 | "metadata": {}, 25 | "source": [ 26 | "## diffpy.structure" 27 | ] 28 | }, 29 | { 30 | "cell_type": "markdown", 31 | "metadata": {}, 32 | "source": [ 33 | "In [diffpy.structure](https://github.com/diffpy.structure) the atom arrangements are represented as a collaboration of *Structure*, *Atom* and *Lattice* classes. The *Structure* class is an enhanced Python list of *Atom* objects, where each atom stores fractional coordinates, element or ion symbol, a matrix of displacement parameters and other attributes. The *Lattice* class defines fractional coordinates with respect to the absolute Cartesian coordinate system and provides functions for conversion between fractional and Cartesian coordinates and other geometric operations." 34 | ] 35 | }, 36 | { 37 | "cell_type": "code", 38 | "execution_count": 1, 39 | "metadata": {}, 40 | "outputs": [ 41 | { 42 | "name": "stdout", 43 | "output_type": "stream", 44 | "text": [ 45 | "lattice=Lattice(a=4.123, b=4.123, c=4.123, alpha=90, beta=90, gamma=90)\n", 46 | "Cs 0.000000 0.000000 0.000000 1.0000\n", 47 | "Cl 0.500000 0.500000 0.500000 1.0000\n" 48 | ] 49 | } 50 | ], 51 | "source": [ 52 | "from __future__ import print_function\n", 53 | "from diffpy.structure import Structure, Atom, Lattice\n", 54 | "\n", 55 | "acs = Atom('Cs', [0, 0, 0])\n", 56 | "acl = Atom('Cl', [0.5, 0.5, 0.5])\n", 57 | "cscl = Structure(atoms=[acs, acl],\n", 58 | " lattice=Lattice(4.123, 4.123, 4.123, 90, 90, 90))\n", 59 | "\n", 60 | "print(cscl)" 61 | ] 62 | }, 63 | { 64 | "cell_type": "markdown", 65 | "metadata": {}, 66 | "source": [ 67 | "The atoms in the `cscl` object can be accessed by integer indices starting from zero. A subset of atoms can be selected using an index range, but also using a list of indices or a mask array of boolean flags." 68 | ] 69 | }, 70 | { 71 | "cell_type": "code", 72 | "execution_count": 2, 73 | "metadata": {}, 74 | "outputs": [ 75 | { 76 | "name": "stdout", 77 | "output_type": "stream", 78 | "text": [ 79 | "Cs 0.000000 0.000000 0.000000 1.0000 \n", 80 | "---\n", 81 | "lattice=Lattice(a=4.123, b=4.123, c=4.123, alpha=90, beta=90, gamma=90)\n", 82 | "Cl 0.500000 0.500000 0.500000 1.0000\n", 83 | "Cs 0.000000 0.000000 0.000000 1.0000 \n", 84 | "---\n", 85 | "lattice=Lattice(a=4.123, b=4.123, c=4.123, alpha=90, beta=90, gamma=90)\n", 86 | "Cl 0.500000 0.500000 0.500000 1.0000 \n", 87 | "---\n", 88 | "lattice=Lattice(a=4.123, b=4.123, c=4.123, alpha=90, beta=90, gamma=90)\n", 89 | "Cs 0.000000 0.000000 0.000000 1.0000\n" 90 | ] 91 | } 92 | ], 93 | "source": [ 94 | "print(cscl[0], '\\n---') # first atom in the structure\n", 95 | "print(cscl[::-1], '\\n---') # reversed order of atoms\n", 96 | "print(cscl[[1,]], '\\n---') # substructure containing only the 2nd atom\n", 97 | "print(cscl[cscl.x < 0.2]) # substructure of atoms with x < 0.2" 98 | ] 99 | }, 100 | { 101 | "cell_type": "markdown", 102 | "metadata": {}, 103 | "source": [ 104 | "Atom positions in the structure are specified in fractional coordinates; therefore, their Cartesian positions and relative distances change with a change in lattice parameters. Here we show this behavior using the *distance* function and the integer indices of the relevant atoms." 105 | ] 106 | }, 107 | { 108 | "cell_type": "code", 109 | "execution_count": 3, 110 | "metadata": {}, 111 | "outputs": [ 112 | { 113 | "name": "stdout", 114 | "output_type": "stream", 115 | "text": [ 116 | "Cl Cartesian coordinates: [2.0615 2.0615 2.0615]\n", 117 | "Cs-Cl distance: 3.570622739803241\n", 118 | "# change cell parameter to a = 3\n", 119 | "Cl Cartesian coordinates: [1.5 1.5 1.5]\n", 120 | "Cs-Cl distance: 2.598076211353316\n" 121 | ] 122 | } 123 | ], 124 | "source": [ 125 | "print(\"Cl Cartesian coordinates:\", cscl[1].xyz_cartn)\n", 126 | "print(\"Cs-Cl distance:\", cscl.distance(0, 1))\n", 127 | "print(\"# change cell parameter to a = 3\")\n", 128 | "cscl.lattice.setLatPar(a=3, b=3, c=3)\n", 129 | "print(\"Cl Cartesian coordinates:\", cscl[1].xyz_cartn)\n", 130 | "print(\"Cs-Cl distance:\", cscl.distance(0, 1))" 131 | ] 132 | }, 133 | { 134 | "cell_type": "markdown", 135 | "metadata": {}, 136 | "source": [ 137 | "Details about each site are stored as data attributes of the *Atom* object. These attributes can be changed either individually per each atom or using mapped arrays of the owning *Structure*. Thus, rather than using a for loop, a single statement can be used to set isotropic displacement parameters for all atoms or for a subset of chlorine atoms." 138 | ] 139 | }, 140 | { 141 | "cell_type": "code", 142 | "execution_count": 4, 143 | "metadata": {}, 144 | "outputs": [ 145 | { 146 | "name": "stdout", 147 | "output_type": "stream", 148 | "text": [ 149 | "[0.003 0.003]\n", 150 | "[0.003 0.004]\n" 151 | ] 152 | } 153 | ], 154 | "source": [ 155 | "cscl.Uisoequiv = 0.003\n", 156 | "print(cscl.Uisoequiv)\n", 157 | "cscl[cscl.element == 'Cl'].Uisoequiv = 0.004\n", 158 | "print(cscl.Uisoequiv) " 159 | ] 160 | }, 161 | { 162 | "cell_type": "markdown", 163 | "metadata": {}, 164 | "source": [ 165 | "The changes in the equivalent isotropic displacement parameter *Uisoequiv* are propagated to the tensor of displacement parameters *U*. The *anisotropy* flag specifies whether anisotropic displacements are allowed on each atom site." 166 | ] 167 | }, 168 | { 169 | "cell_type": "code", 170 | "execution_count": 5, 171 | "metadata": {}, 172 | "outputs": [ 173 | { 174 | "name": "stdout", 175 | "output_type": "stream", 176 | "text": [ 177 | "[[[0.003 0. 0. ]\n", 178 | " [0. 0.003 0. ]\n", 179 | " [0. 0. 0.003]]\n", 180 | "\n", 181 | " [[0.004 0. 0. ]\n", 182 | " [0. 0.004 0. ]\n", 183 | " [0. 0. 0.004]]] \n", 184 | "---\n", 185 | "[False False]\n" 186 | ] 187 | } 188 | ], 189 | "source": [ 190 | "print(cscl.U, '\\n---')\n", 191 | "print(cscl.anisotropy)" 192 | ] 193 | }, 194 | { 195 | "cell_type": "code", 196 | "execution_count": 6, 197 | "metadata": {}, 198 | "outputs": [ 199 | { 200 | "name": "stdout", 201 | "output_type": "stream", 202 | "text": [ 203 | "[[[0.004 0. 0. ]\n", 204 | " [0. 0.003 0. ]\n", 205 | " [0. 0. 0.003]]\n", 206 | "\n", 207 | " [[0.004 0. 0. ]\n", 208 | " [0. 0.004 0. ]\n", 209 | " [0. 0. 0.004]]] \n", 210 | "---\n", 211 | "[ True False]\n" 212 | ] 213 | } 214 | ], 215 | "source": [ 216 | "# allow anisotropy for the first atom\n", 217 | "cscl[0].anisotropy = True\n", 218 | "cscl[0].U11 = 0.004\n", 219 | "print(cscl.U, '\\n---')\n", 220 | "print(cscl.anisotropy)" 221 | ] 222 | }, 223 | { 224 | "cell_type": "markdown", 225 | "metadata": {}, 226 | "source": [ 227 | "Structure data can be loaded from several file formats such as XYZ, PDB or CIF. The *Structure* class has been designed as a simple list of atoms with no awareness of crystal symmetry. Therefore, when loading from a CIF file, the asymmetric unit gets expanded to a full unit cell as if in the P1 symmetry." 228 | ] 229 | }, 230 | { 231 | "cell_type": "code", 232 | "execution_count": 7, 233 | "metadata": {}, 234 | "outputs": [ 235 | { 236 | "name": "stdout", 237 | "output_type": "stream", 238 | "text": [ 239 | "lattice=Lattice(a=5.62, b=5.62, c=5.62, alpha=90, beta=90, gamma=90)\n", 240 | "Na1+ 0.000000 0.000000 0.000000 1.0000\n", 241 | "Na1+ 0.000000 0.500000 0.500000 1.0000\n", 242 | "Na1+ 0.500000 0.000000 0.500000 1.0000\n", 243 | "Na1+ 0.500000 0.500000 0.000000 1.0000\n", 244 | "Cl1- 0.500000 0.500000 0.500000 1.0000\n", 245 | "Cl1- 0.500000 0.000000 0.000000 1.0000\n", 246 | "Cl1- 0.000000 0.500000 0.000000 1.0000\n", 247 | "Cl1- 0.000000 0.000000 0.500000 1.0000\n" 248 | ] 249 | } 250 | ], 251 | "source": [ 252 | "from diffpy.structure import loadStructure\n", 253 | "nacl = loadStructure('NaCl.cif')\n", 254 | "print(nacl)" 255 | ] 256 | }, 257 | { 258 | "cell_type": "code", 259 | "execution_count": 8, 260 | "metadata": {}, 261 | "outputs": [ 262 | { 263 | "name": "stdout", 264 | "output_type": "stream", 265 | "text": [ 266 | "['Na1' 'Na1_2' 'Na1_3' 'Na1_4' 'Cl1' 'Cl1_2' 'Cl1_3' 'Cl1_4']\n" 267 | ] 268 | } 269 | ], 270 | "source": [ 271 | "print(nacl.label)" 272 | ] 273 | }, 274 | { 275 | "cell_type": "markdown", 276 | "metadata": {}, 277 | "source": [ 278 | "Although symmetry operations are not intrinsic to the *Structure* class, the diffpy.structure package provides functions for generating symmetry equivalent positions or symmetry constraints for the coordinates and displacement parameters. The package also provides definitions for all space groups in over 500 different symmetry settings." 279 | ] 280 | }, 281 | { 282 | "cell_type": "code", 283 | "execution_count": 9, 284 | "metadata": {}, 285 | "outputs": [ 286 | { 287 | "data": { 288 | "text/plain": [ 289 | "[[array([0., 0., 0.]),\n", 290 | " array([0. , 0.5, 0.5]),\n", 291 | " array([0.5, 0. , 0.5]),\n", 292 | " array([0.5, 0.5, 0. ])]]" 293 | ] 294 | }, 295 | "execution_count": 9, 296 | "metadata": {}, 297 | "output_type": "execute_result" 298 | } 299 | ], 300 | "source": [ 301 | "from diffpy.structure.spacegroups import GetSpaceGroup\n", 302 | "from diffpy.structure.symmetryutilities import ExpandAsymmetricUnit\n", 303 | "\n", 304 | "Fm3m = GetSpaceGroup('Fm-3m')\n", 305 | "eau = ExpandAsymmetricUnit(Fm3m, corepos=[[0, 0, 0],])\n", 306 | "eau.expandedpos" 307 | ] 308 | }, 309 | { 310 | "cell_type": "markdown", 311 | "metadata": {}, 312 | "source": [ 313 | "The *SymmetryConstraints* class can be used to determine symmetry constraints on positions and displacement tensors at the specified unit cell sites." 314 | ] 315 | }, 316 | { 317 | "cell_type": "code", 318 | "execution_count": 10, 319 | "metadata": {}, 320 | "outputs": [ 321 | { 322 | "name": "stdout", 323 | "output_type": "stream", 324 | "text": [ 325 | "asymmetric unit and the equivalent positions: {0: [0, 1, 2, 3], 4: [4, 5, 6, 7]}\n", 326 | "position parameters: []\n", 327 | "position constraints on the 1-st site: {'x': '+0', 'y': '+0', 'z': '+0'}\n", 328 | "ADP parameters: [('U110', 0.0), ('U114', 0.0)]\n", 329 | "ADP constraints on the 1-st site: {'U11': 'U110', 'U22': 'U110', 'U33': 'U110', 'U12': '0', 'U13': '0', 'U23': '0'}\n" 330 | ] 331 | } 332 | ], 333 | "source": [ 334 | "from diffpy.structure.symmetryutilities import SymmetryConstraints\n", 335 | "\n", 336 | "symcon = SymmetryConstraints(Fm3m, positions=nacl.xyz)\n", 337 | "\n", 338 | "print('asymmetric unit and the equivalent positions:', symcon.coremap)\n", 339 | "print('position parameters:', symcon.pospars)\n", 340 | "print('position constraints on the 1-st site:', symcon.poseqns[0])\n", 341 | "print('ADP parameters:', symcon.Upars)\n", 342 | "print('ADP constraints on the 1-st site:', symcon.Ueqns[0])" 343 | ] 344 | }, 345 | { 346 | "cell_type": "markdown", 347 | "metadata": {}, 348 | "source": [ 349 | "For more information about the diffpy.structure package, see the online documentation at http://www.diffpy.org/diffpy.structure." 350 | ] 351 | }, 352 | { 353 | "cell_type": "markdown", 354 | "metadata": {}, 355 | "source": [ 356 | "## pyobjcryst" 357 | ] 358 | }, 359 | { 360 | "cell_type": "markdown", 361 | "metadata": {}, 362 | "source": [ 363 | "Another option for describing material structures with DiffPy-CMI is to use the pyobjcryst package. [pyobjcryst](https://github.com/diffpy/pyobjcryst) is a Python interface to the [ObjCryst++](https://sourceforge.net/projects/objcryst/) crystallographic library developed by Vincent Favre-Nicolin. pyobjcryst provides advanced features for representing crystal structures with intrinsic crystal symmetries, chemical constraints such as rigid atom groups, and restraints on bond lengths and bond and/or torsion angles. The pyobjcryst *Crystal* class represents periodic structures as a collection of general scatterers located at fractional coordinates. Each scatterer is a single atom site in simple case; however, it can also be a collection of atom positions grouped in a *Molecule* object or described by Z-Matrix. The pyobjcryst package supports the standard CIF and a native XML format for loading and storing structure models. " 364 | ] 365 | }, 366 | { 367 | "cell_type": "code", 368 | "execution_count": 11, 369 | "metadata": {}, 370 | "outputs": [ 371 | { 372 | "name": "stdout", 373 | "output_type": "stream", 374 | "text": [ 375 | "UnitCell : Sodium chloride(F m -3 m)\n", 376 | " Cell dimensions : 5.62000 5.62000 5.62000 90.00000 90.00000 90.00000\n", 377 | "List of scattering components (atoms): 2\n", 378 | "Na1 at : 0.0000 0.0000 0.0000, Occup=1.0000 * 0.0208, ScattPow:Na1 , Biso= 0.0000\n", 379 | "Cl1 at : 0.5000 0.5000 0.5000, Occup=1.0000 * 0.0208, ScattPow:Cl1 , Biso= 0.0000\n", 380 | "\n", 381 | "Occupancy = occ * dyn, where:\n", 382 | " - occ is the 'real' occupancy\n", 383 | " - dyn is the dynamical occupancy correction, indicating either\n", 384 | " an atom on a special position, or several identical atoms \n", 385 | " overlapping (dyn=0.5 -> atom on a symetry plane / 2fold axis..\n", 386 | " -> OR 2 atoms strictly overlapping)\n", 387 | "\n", 388 | " Total number of components (atoms) in one unit cell : 8\n" 389 | ] 390 | } 391 | ], 392 | "source": [ 393 | "from pyobjcryst import loadCrystal\n", 394 | "\n", 395 | "nacl = loadCrystal('NaCl.cif')\n", 396 | "print(nacl)" 397 | ] 398 | }, 399 | { 400 | "cell_type": "markdown", 401 | "metadata": {}, 402 | "source": [ 403 | "The *CreateCrystalFromCIF* function returned an instance of the pyobjcryst *Crystal* class, which has a variety of functions for accessing and manipulating structure data. For example, the *GetSpaceGroup()* function provides access to the active space group." 404 | ] 405 | }, 406 | { 407 | "cell_type": "code", 408 | "execution_count": 12, 409 | "metadata": {}, 410 | "outputs": [ 411 | { 412 | "name": "stdout", 413 | "output_type": "stream", 414 | "text": [ 415 | "SpaceGroup:\n", 416 | " Schoenflies symbol = Oh^5\n", 417 | " Hermann-Maugin symbol = F m -3 m\n", 418 | " Hall symbol = -F 4 2 3\n", 419 | " SgNumber = 225\n", 420 | " Number of Seitz Matrix = 24\n", 421 | " Number of Translation Vectors = 4\n", 422 | " List of Seitz Matrices : \n", 423 | " x,y,z\n", 424 | " -y,x,z\n", 425 | " -x,-y,z\n", 426 | " y,-x,z\n", 427 | " x,-y,-z\n", 428 | " y,x,-z\n", 429 | " -x,y,-z\n", 430 | " -y,-x,-z\n", 431 | " z,x,y\n", 432 | " -x,z,y\n", 433 | " -z,-x,y\n", 434 | " x,-z,y\n", 435 | " z,-x,-y\n", 436 | " x,z,-y\n", 437 | " -z,x,-y\n", 438 | " -x,-z,-y\n", 439 | " y,z,x\n", 440 | " y,-z,-x\n", 441 | " z,y,-x\n", 442 | " -y,z,-x\n", 443 | " -z,-y,-x\n", 444 | " -y,-z,x\n", 445 | " z,-y,x\n", 446 | " -z,y,x\n", 447 | " There is an inversion center at 0 0 0\n", 448 | " List of Translation vectors :\n", 449 | " 0,0,0\n", 450 | " 0,0.5,0.5\n", 451 | " 0.5,0,0.5\n", 452 | " 0.5,0.5,0\n", 453 | "Extension (origin choice, rhomboedral/hexagonal):\u0000\n" 454 | ] 455 | } 456 | ], 457 | "source": [ 458 | "print(nacl.GetSpaceGroup())" 459 | ] 460 | }, 461 | { 462 | "cell_type": "markdown", 463 | "metadata": {}, 464 | "source": [ 465 | "The positions of the Na and Cl scatterers are specified in fractional coordinates; therefore, the bond distances and angles change with lattice parameters." 466 | ] 467 | }, 468 | { 469 | "cell_type": "code", 470 | "execution_count": 13, 471 | "metadata": {}, 472 | "outputs": [ 473 | { 474 | "name": "stdout", 475 | "output_type": "stream", 476 | "text": [ 477 | "ORIGINAL:\n", 478 | "0 0 0 1 0.0208333 0x7f8cd3936660 Na1\n", 479 | "0.5 0.5 0.5 1 0.0208333 0x7f8cd3936c60 Cl1\n", 480 | "Na-Cl distance: 2.81\n", 481 | "EXPANDED:\n", 482 | "0 0 0 1 0.0208333 0x7f8cd3936660 Na1\n", 483 | "0.5 0.5 0.5 1 0.0208333 0x7f8cd3936c60 Cl1\n", 484 | "Na-Cl distance: 3.5\n" 485 | ] 486 | } 487 | ], 488 | "source": [ 489 | "from pyobjcryst.crystal import Crystal\n", 490 | "\n", 491 | "print(\"ORIGINAL:\")\n", 492 | "for sc in nacl.GetScatteringComponentList():\n", 493 | " print(sc)\n", 494 | "print(\"Na-Cl distance:\", nacl.GetMinDistanceTable()[0, 1])\n", 495 | "a2 = 7\n", 496 | "nacl.a, nacl.b, nacl.c = a2, a2, a2\n", 497 | "print(\"EXPANDED:\")\n", 498 | "for sc in nacl.GetScatteringComponentList():\n", 499 | " print(sc)\n", 500 | "print(\"Na-Cl distance:\", nacl.GetMinDistanceTable()[0, 1])" 501 | ] 502 | }, 503 | { 504 | "cell_type": "markdown", 505 | "metadata": {}, 506 | "source": [ 507 | "Sometimes it is preferable to have bond distances and angles independent of lattice parameters - for example when searching for crystal packing of molecules of a known shape. The pyobjcryst library allows this by using an entire molecule as a scattering unit." 508 | ] 509 | }, 510 | { 511 | "cell_type": "code", 512 | "execution_count": 14, 513 | "metadata": {}, 514 | "outputs": [ 515 | { 516 | "name": "stdout", 517 | "output_type": "stream", 518 | "text": [ 519 | "ORIGINAL:\n", 520 | "-0.25 0 0 1 1 0x7f8cd39d1670 Carbon\n", 521 | "0.25 0 0 1 1 0x7f8cd39d1670 Carbon\n", 522 | "C1-C2 distance: 2.0\n", 523 | "EXPANDED:\n", 524 | "-0.125 0 0 1 1 0x7f8cd39d1670 Carbon\n", 525 | "0.125 0 0 1 1 0x7f8cd39d1670 Carbon\n", 526 | "C1-C2 distance: 2.0\n" 527 | ] 528 | } 529 | ], 530 | "source": [ 531 | "from pyobjcryst.crystal import Crystal\n", 532 | "from pyobjcryst.molecule import Molecule\n", 533 | "from pyobjcryst.scatteringpower import ScatteringPowerAtom\n", 534 | "\n", 535 | "crst = Crystal(4, 4, 4, 'P1')\n", 536 | "# atom scattering properties are defined by the\n", 537 | "# ScatteringPower object. The same ScatteringPower may\n", 538 | "# be shared among several atom sites.\n", 539 | "spC = ScatteringPowerAtom('Carbon', 'C')\n", 540 | "crst.AddScatteringPower(spC)\n", 541 | "# molecules in ObjCryst++ are owned by a Crystal object and\n", 542 | "# thus need to be created with a reference to their owner.\n", 543 | "mol = Molecule(crst, \"mol\")\n", 544 | "# atom positions are specified in Cartesian coordinates\n", 545 | "# anchored at the center of mass of the Molecule.\n", 546 | "mol.AddAtom(-1, 0, 0, spC, 'C1')\n", 547 | "mol.AddAtom(+1, 0, 0, spC, 'C2')\n", 548 | "# activate the Molecule as a scattering entity within the Crystal.\n", 549 | "crst.AddScatterer(mol)\n", 550 | "\n", 551 | "print(\"ORIGINAL:\")\n", 552 | "for sc in crst.GetScatteringComponentList():\n", 553 | " print(sc)\n", 554 | "print(\"C1-C2 distance:\", crst.GetMinDistanceTable()[0, 1])\n", 555 | "\n", 556 | "# enlarge lattice parameters\n", 557 | "crst.a, crst.b, crst.c = 8, 8, 8\n", 558 | "print(\"EXPANDED:\")\n", 559 | "for sc in crst.GetScatteringComponentList():\n", 560 | " print(sc)\n", 561 | "print(\"C1-C2 distance:\", crst.GetMinDistanceTable()[0, 1])" 562 | ] 563 | }, 564 | { 565 | "cell_type": "markdown", 566 | "metadata": {}, 567 | "source": [ 568 | "The fractional coordinates of the carbon atoms were adjusted to preserve the same interatomic distances within the Molecule. The position of a *Molecule* object within a *Crystal* is specified in fractional coordinate; changing this coordinate will affect all atoms in the molecule. Molecules can also be rotated by changing their orientation Quaternion." 569 | ] 570 | }, 571 | { 572 | "cell_type": "code", 573 | "execution_count": 15, 574 | "metadata": {}, 575 | "outputs": [ 576 | { 577 | "name": "stdout", 578 | "output_type": "stream", 579 | "text": [ 580 | "MOVED:\n", 581 | "-0.125 0.5 0 1 1 0x7f8cd39d1670 Carbon\n", 582 | "0.125 0.5 0 1 1 0x7f8cd39d1670 Carbon\n", 583 | "ROTATED:\n", 584 | "-6.25e-09 0.375 0 1 1 0x7f8cd39d1670 Carbon\n", 585 | "6.25e-09 0.625 0 1 1 0x7f8cd39d1670 Carbon\n" 586 | ] 587 | } 588 | ], 589 | "source": [ 590 | "from math import pi\n", 591 | "from pyobjcryst.molecule import Quaternion\n", 592 | "\n", 593 | "# quaternions for a null rotation and for a 90deg rotation by the z-axis\n", 594 | "qnone = Quaternion.RotationQuaternion(0, 0, 0, 1)\n", 595 | "qz90 = Quaternion.RotationQuaternion(0.5 * pi, 0, 0, 1)\n", 596 | "\n", 597 | "# (1) move the Molecule mol along the Y-axis\n", 598 | "mol.Y = 0.5\n", 599 | "mol.Q0, mol.Q1, mol.Q2, mol.Q3 = qnone.Q0, qnone.Q1, qnone.Q2, qnone.Q3\n", 600 | "print(\"MOVED:\")\n", 601 | "for sc in crst.GetScatteringComponentList():\n", 602 | " print(sc)\n", 603 | " \n", 604 | "# (2) rotate the molecule by 90 degrees around the Z-axis\n", 605 | "mol.Q0, mol.Q1, mol.Q2, mol.Q3 = qz90.Q0, qz90.Q1, qz90.Q2, qz90.Q3\n", 606 | "print(\"ROTATED:\")\n", 607 | "for sc in crst.GetScatteringComponentList():\n", 608 | " print(sc)" 609 | ] 610 | }, 611 | { 612 | "cell_type": "markdown", 613 | "metadata": {}, 614 | "source": [ 615 | "---\n", 616 | "\n", 617 | "For more information about the pyobjcryst package see http://www.diffpy.org/pyobjcryst/.
\n", 618 | "The underlying ObjCryst++ library is documented at http://vincefn.net/ObjCryst/." 619 | ] 620 | } 621 | ], 622 | "metadata": { 623 | "kernelspec": { 624 | "display_name": "Python 3", 625 | "language": "python", 626 | "name": "python3" 627 | }, 628 | "language_info": { 629 | "codemirror_mode": { 630 | "name": "ipython", 631 | "version": 3 632 | }, 633 | "file_extension": ".py", 634 | "mimetype": "text/x-python", 635 | "name": "python", 636 | "nbconvert_exporter": "python", 637 | "pygments_lexer": "ipython3", 638 | "version": "3.6.8" 639 | } 640 | }, 641 | "nbformat": 4, 642 | "nbformat_minor": 1 643 | } 644 | -------------------------------------------------------------------------------- /04-SrFit-two-datasets.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "markdown", 5 | "metadata": {}, 6 | "source": [ 7 | "# SrFit" 8 | ] 9 | }, 10 | { 11 | "cell_type": "markdown", 12 | "metadata": {}, 13 | "source": [ 14 | "The diffpy.srfit package provides a top-level framework for setting up multi-component fits. The SrFit recipes tune parameters in the optimized complexes and link them to refinable variables, which can then be tied to functional constraints or restraints or fixed at a constant values.\n", 15 | "\n", 16 | "This notebook will demonstrate these features by setting up a SrFit recipe to manage a two-component fit. To start with we'll generate a single data stream with some noisy linear data and pass it to a *Profile* object, a SrFit class for representing observed data." 17 | ] 18 | }, 19 | { 20 | "cell_type": "code", 21 | "execution_count": 1, 22 | "metadata": {}, 23 | "outputs": [], 24 | "source": [ 25 | "from __future__ import print_function\n", 26 | "import numpy as np\n", 27 | "A = 3\n", 28 | "B = 5\n", 29 | "noise_level = 3.0\n", 30 | "xobs0 = np.linspace(0, 10.0, 21)\n", 31 | "yobs0 = A * xobs0 + B + noise_level * np.random.randn(xobs0.size)\n", 32 | "dyobs0 = noise_level * np.ones_like(xobs0)\n", 33 | "from diffpy.srfit.fitbase import Profile\n", 34 | "linedata = Profile()\n", 35 | "linedata.setObservedProfile(xobs0, yobs0, dyobs0)" 36 | ] 37 | }, 38 | { 39 | "cell_type": "markdown", 40 | "metadata": {}, 41 | "source": [ 42 | "The next step is to create a fit contribution object, which will contain both the measured data and a\n", 43 | "function calculator to simulate the data." 44 | ] 45 | }, 46 | { 47 | "cell_type": "code", 48 | "execution_count": 2, 49 | "metadata": {}, 50 | "outputs": [], 51 | "source": [ 52 | "from diffpy.srfit.fitbase import FitContribution\n", 53 | "linefit = FitContribution('linefit')\n", 54 | "linefit.setProfile(linedata)\n", 55 | "linefit.setEquation(\"A * x + B\")" 56 | ] 57 | }, 58 | { 59 | "cell_type": "markdown", 60 | "metadata": {}, 61 | "source": [ 62 | "By defining the function calculator with the setEquation method, SrFit automatically recognizes A and B\n", 63 | "as parameters that will be used to model the data. We now create a fit recipe to hold our fit contribution\n", 64 | "and tell the recipe that A and B are the variables we want to refine." 65 | ] 66 | }, 67 | { 68 | "cell_type": "code", 69 | "execution_count": 3, 70 | "metadata": {}, 71 | "outputs": [], 72 | "source": [ 73 | "from diffpy.srfit.fitbase import FitRecipe\n", 74 | "recipe = FitRecipe()\n", 75 | "recipe.addContribution(linefit);\n", 76 | "recipe.addVar(recipe.linefit.A);\n", 77 | "recipe.addVar(recipe.linefit.B);" 78 | ] 79 | }, 80 | { 81 | "cell_type": "markdown", 82 | "metadata": {}, 83 | "source": [ 84 | "Once defined, the fit recipe acts like a simple python function that takes the values of the variables as input \n", 85 | "and returns the fit residual as output. Thus, it can be plugged into a variety of available \n", 86 | "optimization programs. We'll use the least squares optimizer from the scipy.optimize module with some\n", 87 | "reasonable starting values for A and B." 88 | ] 89 | }, 90 | { 91 | "cell_type": "code", 92 | "execution_count": 4, 93 | "metadata": {}, 94 | "outputs": [ 95 | { 96 | "name": "stdout", 97 | "output_type": "stream", 98 | "text": [ 99 | "recipe.A = 2.8407684402216278\n", 100 | "recipe.B = 4.905964647496833\n" 101 | ] 102 | } 103 | ], 104 | "source": [ 105 | "from scipy.optimize import leastsq\n", 106 | "recipe.A = 1.0\n", 107 | "recipe.B = 2.0\n", 108 | "recipe.clearFitHooks()\n", 109 | "leastsq(recipe.residual, recipe.values)\n", 110 | "\n", 111 | "print(\"recipe.A = \", recipe.A.value)\n", 112 | "print(\"recipe.B = \", recipe.B.value)" 113 | ] 114 | }, 115 | { 116 | "cell_type": "markdown", 117 | "metadata": {}, 118 | "source": [ 119 | "The fit converged and gave us values of A and B that are somewhat close to our original starting values. Here's\n", 120 | "where things get interesting. Suppose we have a second data set and model that also depend on A and B. We can\n", 121 | "add another fit contribution to the recipe and run a co-refinement. Let's now generate more data--this time\n", 122 | "we'll use a a quadratic form and, just for fun, we'll add another parameter, C." 123 | ] 124 | }, 125 | { 126 | "cell_type": "code", 127 | "execution_count": 5, 128 | "metadata": {}, 129 | "outputs": [], 130 | "source": [ 131 | "C = 8.0\n", 132 | "xobs1 = np.linspace(-3.0, 3.0, 31)\n", 133 | "yobs1 = A * xobs1 ** 2 + B * xobs1 + C + noise_level * np.random.randn(xobs1.size)\n", 134 | "dyobs1 = noise_level * np.ones_like(xobs0)" 135 | ] 136 | }, 137 | { 138 | "cell_type": "markdown", 139 | "metadata": {}, 140 | "source": [ 141 | "As before we create a fit contribution object to hold our measured data and the corresponding model." 142 | ] 143 | }, 144 | { 145 | "cell_type": "code", 146 | "execution_count": 6, 147 | "metadata": {}, 148 | "outputs": [], 149 | "source": [ 150 | "quadfit = FitContribution('quadfit')\n", 151 | "quaddata = Profile()\n", 152 | "quaddata.setObservedProfile(xobs1, yobs1)\n", 153 | "quadfit.setProfile(quaddata)\n", 154 | "quadfit.setEquation(\"A * x**2 + B * x + C\")" 155 | ] 156 | }, 157 | { 158 | "cell_type": "markdown", 159 | "metadata": {}, 160 | "source": [ 161 | "Now, creating a co-refinement is as simple as adding this second fit contribution to our existing recipe and\n", 162 | "constraining the parameters A and B in our new equation to the existing variables A and B in our recipe." 163 | ] 164 | }, 165 | { 166 | "cell_type": "code", 167 | "execution_count": 7, 168 | "metadata": {}, 169 | "outputs": [], 170 | "source": [ 171 | "recipe.addContribution(quadfit)\n", 172 | "recipe.constrain(recipe.quadfit.A, recipe.A)\n", 173 | "recipe.constrain(recipe.quadfit.B, recipe.B)\n", 174 | "recipe.addVar(recipe.quadfit.C);" 175 | ] 176 | }, 177 | { 178 | "cell_type": "markdown", 179 | "metadata": {}, 180 | "source": [ 181 | "Once again we use scipy's least squares optimization engine to fit our data." 182 | ] 183 | }, 184 | { 185 | "cell_type": "code", 186 | "execution_count": 8, 187 | "metadata": {}, 188 | "outputs": [ 189 | { 190 | "name": "stdout", 191 | "output_type": "stream", 192 | "text": [ 193 | "recipe.A = 2.8529436829871115\n", 194 | "recipe.B = 5.03015354415433\n", 195 | "recipe.C = 7.859159101901894\n" 196 | ] 197 | } 198 | ], 199 | "source": [ 200 | "recipe.C = 1.0\n", 201 | "leastsq(recipe.residual, recipe.values)\n", 202 | "print(\"recipe.A = \", recipe.A.value)\n", 203 | "print(\"recipe.B = \", recipe.B.value)\n", 204 | "print(\"recipe.C = \", recipe.C.value)" 205 | ] 206 | }, 207 | { 208 | "cell_type": "markdown", 209 | "metadata": {}, 210 | "source": [ 211 | "With the added data we achieve a better agreement between our original parameters and the fit to the model." 212 | ] 213 | } 214 | ], 215 | "metadata": { 216 | "kernelspec": { 217 | "display_name": "Python 3", 218 | "language": "python", 219 | "name": "python3" 220 | }, 221 | "language_info": { 222 | "codemirror_mode": { 223 | "name": "ipython", 224 | "version": 3 225 | }, 226 | "file_extension": ".py", 227 | "mimetype": "text/x-python", 228 | "name": "python", 229 | "nbconvert_exporter": "python", 230 | "pygments_lexer": "ipython3", 231 | "version": "3.6.8" 232 | } 233 | }, 234 | "nbformat": 4, 235 | "nbformat_minor": 1 236 | } 237 | -------------------------------------------------------------------------------- /99-problems.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "markdown", 5 | "metadata": {}, 6 | "source": [ 7 | "# Exercise" 8 | ] 9 | }, 10 | { 11 | "cell_type": "markdown", 12 | "metadata": {}, 13 | "source": [ 14 | "## super cell expansion\n", 15 | "\n", 16 | "- load Au.cif cif file and convert it to a 2x2x2 supercell" 17 | ] 18 | }, 19 | { 20 | "cell_type": "code", 21 | "execution_count": 1, 22 | "metadata": {}, 23 | "outputs": [], 24 | "source": [ 25 | "# hints:\n", 26 | "# see diffpy.structure.loadStructure function and\n", 27 | "# diffpy.structure.expansion module." 28 | ] 29 | }, 30 | { 31 | "cell_type": "markdown", 32 | "metadata": {}, 33 | "source": [ 34 | "## particle generation from crystal structure\n", 35 | "\n", 36 | "- create a spherical cutout (radius = 8A) from Au.cif crystal structure" 37 | ] 38 | }, 39 | { 40 | "cell_type": "code", 41 | "execution_count": 2, 42 | "metadata": {}, 43 | "outputs": [], 44 | "source": [ 45 | "# hints: see diffpy.structure.expansion module" 46 | ] 47 | }, 48 | { 49 | "cell_type": "markdown", 50 | "metadata": {}, 51 | "source": [ 52 | "## make cylindrical layer\n", 53 | "\n", 54 | "- load Au.cif cif file and expand it to a cylindrical layer with R=30A, d=4A." 55 | ] 56 | }, 57 | { 58 | "cell_type": "code", 59 | "execution_count": null, 60 | "metadata": {}, 61 | "outputs": [], 62 | "source": [] 63 | }, 64 | { 65 | "cell_type": "markdown", 66 | "metadata": {}, 67 | "source": [ 68 | "## extract molecule from a CIF file\n", 69 | "\n", 70 | "- extract single quinacridone molecule from the quinacridone-beta.cif structure" 71 | ] 72 | }, 73 | { 74 | "cell_type": "code", 75 | "execution_count": null, 76 | "metadata": {}, 77 | "outputs": [], 78 | "source": [] 79 | } 80 | ], 81 | "metadata": { 82 | "kernelspec": { 83 | "display_name": "Python 3", 84 | "language": "python", 85 | "name": "python3" 86 | }, 87 | "language_info": { 88 | "codemirror_mode": { 89 | "name": "ipython", 90 | "version": 3 91 | }, 92 | "file_extension": ".py", 93 | "mimetype": "text/x-python", 94 | "name": "python", 95 | "nbconvert_exporter": "python", 96 | "pygments_lexer": "ipython3", 97 | "version": "3.6.8" 98 | } 99 | }, 100 | "nbformat": 4, 101 | "nbformat_minor": 2 102 | } 103 | -------------------------------------------------------------------------------- /99-solutions.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "markdown", 5 | "metadata": {}, 6 | "source": [ 7 | "# Exercise" 8 | ] 9 | }, 10 | { 11 | "cell_type": "markdown", 12 | "metadata": {}, 13 | "source": [ 14 | "## super cell expansion\n", 15 | "\n", 16 | "- load Au.cif cif file and convert it to a 2x2x2 supercell" 17 | ] 18 | }, 19 | { 20 | "cell_type": "code", 21 | "execution_count": null, 22 | "metadata": {}, 23 | "outputs": [], 24 | "source": [ 25 | "# hints:\n", 26 | "# see diffpy.structure.loadStructure function and\n", 27 | "# diffpy.structure.expansion module." 28 | ] 29 | }, 30 | { 31 | "cell_type": "markdown", 32 | "metadata": {}, 33 | "source": [ 34 | "## particle generation from crystal structure\n", 35 | "\n", 36 | "- create a spherical cutout (radius = 8A) from Au.cif crystal structure" 37 | ] 38 | }, 39 | { 40 | "cell_type": "code", 41 | "execution_count": null, 42 | "metadata": {}, 43 | "outputs": [], 44 | "source": [ 45 | "# hints: see diffpy.structure.expansion module\n", 46 | "from diffpy.structure import loadStructure\n", 47 | "from diffpy.structure.expansion.makeellipsoid import makeSphere\n", 48 | "\n", 49 | "aubulk = loadStructure('Au.cif')\n", 50 | "goldsphere = makeSphere(aubulk, 8)\n", 51 | "goldsphere.write('goldsphere.xyz', 'xyz')\n", 52 | "print(len(goldsphere))" 53 | ] 54 | }, 55 | { 56 | "cell_type": "markdown", 57 | "metadata": {}, 58 | "source": [ 59 | "## make cylindrical layer\n", 60 | "\n", 61 | "- load Au.cif cif file and expand it to a cylindrical layer with R=30A, thickness=5A.\n", 62 | "- no direct function to do this - we need to create a big enough block and remove atoms outside of the desired cylinder volume" 63 | ] 64 | }, 65 | { 66 | "cell_type": "code", 67 | "execution_count": null, 68 | "metadata": {}, 69 | "outputs": [], 70 | "source": [ 71 | "# three step process\n", 72 | "# (1) create a supercell block of sufficient size\n", 73 | "# (2) find atom nearest to the center of mass\n", 74 | "# (3) remove any atoms outside of the desired cylinder\n", 75 | "import numpy as np\n", 76 | "a = aubulk.lattice.a\n", 77 | "radius = 30\n", 78 | "thickness = 4\n", 79 | "MXY = 2 * int(np.ceil(radius / a))\n", 80 | "MZ = int(np.ceil(thickness / a + 1))\n", 81 | "print(\"block multipliers along xy and z\", MXY, MZ)\n", 82 | "\n", 83 | "block = supercell(aubulk, [MXY, MXY, MZ])\n", 84 | "center_cartn = block.xyz_cartn.mean(axis=0)\n", 85 | "print(\"center:\", center_cartn)\n", 86 | "vfromcenter = block.xyz_cartn - center_cartn\n", 87 | "zoffset = vfromcenter[:, 2]\n", 88 | "roffset = np.power(vfromcenter[:,:2], 2).sum(axis=1)**0.5\n", 89 | "isoutside = (np.abs(zoffset) > thickness / 2)\n", 90 | "isoutside = np.logical_or(isoutside, (roffset > radius))\n", 91 | "print(\"full block atom count:\", len(block))\n", 92 | "cylinder = block - block[isoutside]\n", 93 | "print(\"cylinder atom count:\", len(cylinder))\n", 94 | "cylinder.write('cylinder.xyz', 'xyz')" 95 | ] 96 | }, 97 | { 98 | "cell_type": "markdown", 99 | "metadata": {}, 100 | "source": [ 101 | "## extract molecule from a CIF file\n", 102 | "\n", 103 | "- extract single quinacridone molecule from the quinacridone-beta.cif structure" 104 | ] 105 | }, 106 | { 107 | "cell_type": "code", 108 | "execution_count": null, 109 | "metadata": {}, 110 | "outputs": [], 111 | "source": [ 112 | "%matplotlib notebook\n", 113 | "import matplotlib\n", 114 | "matplotlib.rc('figure', figsize=(5, 3.75))\n", 115 | "from matplotlib.pyplot import subplots\n", 116 | "from diffpy.srreal.overlapcalculator import OverlapCalculator\n", 117 | "from diffpy.srreal.pdfcalculator import PDFCalculator\n", 118 | "from diffpy.srreal.structureadapter import nosymmetry\n", 119 | "from diffpy.structure import loadStructure\n", 120 | "from diffpy.structure.expansion import supercell\n", 121 | "\n", 122 | "pc = PDFCalculator()\n", 123 | "pc.baseline = 'zero'\n", 124 | "qb = loadStructure('quinacridone-beta.cif')\n", 125 | "qb222 = supercell(qb, [2,2,2])\n", 126 | "\n", 127 | "qb.Uisoequiv = 0.003\n", 128 | "oc = OverlapCalculator()\n", 129 | "oc.atomradiitable.setDefault(0.75)\n", 130 | "oc(nosymmetry(qb222))\n", 131 | "print([len(n) for n in oc.neighborhoods])\n" 132 | ] 133 | }, 134 | { 135 | "cell_type": "code", 136 | "execution_count": null, 137 | "metadata": {}, 138 | "outputs": [], 139 | "source": [] 140 | } 141 | ], 142 | "metadata": { 143 | "kernelspec": { 144 | "display_name": "Python 3", 145 | "language": "python", 146 | "name": "python3" 147 | }, 148 | "language_info": { 149 | "codemirror_mode": { 150 | "name": "ipython", 151 | "version": 3 152 | }, 153 | "file_extension": ".py", 154 | "mimetype": "text/x-python", 155 | "name": "python", 156 | "nbconvert_exporter": "python", 157 | "pygments_lexer": "ipython3", 158 | "version": "3.6.8" 159 | } 160 | }, 161 | "nbformat": 4, 162 | "nbformat_minor": 2 163 | } 164 | -------------------------------------------------------------------------------- /Au.cif: -------------------------------------------------------------------------------- 1 | #(C) 2011 by Fachinformationszentrum Karlsruhe. All rights reserved. 2 | data_64701-ICSD 3 | _database_code_ICSD 64701 4 | _audit_creation_date 1997-11-10 5 | _audit_update_record 2008-02-01 6 | _chemical_name_systematic Gold 7 | _chemical_formula_structural Au 8 | _chemical_formula_sum Au1 9 | _chemical_name_structure_type Cu 10 | _chemical_name_mineral Gold 11 | _exptl_crystal_density_diffrn 19.28 12 | _publ_section_title 'Standard X-ray diffraction powder patterns' 13 | loop_ 14 | _citation_id 15 | _citation_journal_full 16 | _citation_year 17 | _citation_journal_volume 18 | _citation_page_first 19 | _citation_page_last 20 | _citation_journal_id_ASTM 21 | primary 22 | 23 | ; 24 | Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, 25 | Kristallchemie (-144,1977) 26 | ; 1956 107 357 361 ZEKGAX 27 | loop_ 28 | _publ_author_name 29 | 'Swanson, H.E.' 30 | 'Tatge, E.' 31 | _cell_length_a 4.0786 32 | _cell_length_b 4.0786 33 | _cell_length_c 4.0786 34 | _cell_angle_alpha 90. 35 | _cell_angle_beta 90. 36 | _cell_angle_gamma 90. 37 | _cell_volume 67.85 38 | _cell_formula_units_Z 4 39 | _symmetry_space_group_name_H-M 'F m -3 m' 40 | _symmetry_Int_Tables_number 225 41 | loop_ 42 | _symmetry_equiv_pos_site_id 43 | _symmetry_equiv_pos_as_xyz 44 | 1 'z, y, -x' 45 | 2 'y, x, -z' 46 | 3 'x, z, -y' 47 | 4 'z, x, -y' 48 | 5 'y, z, -x' 49 | 6 'x, y, -z' 50 | 7 'z, -y, x' 51 | 8 'y, -x, z' 52 | 9 'x, -z, y' 53 | 10 'z, -x, y' 54 | 11 'y, -z, x' 55 | 12 'x, -y, z' 56 | 13 '-z, y, x' 57 | 14 '-y, x, z' 58 | 15 '-x, z, y' 59 | 16 '-z, x, y' 60 | 17 '-y, z, x' 61 | 18 '-x, y, z' 62 | 19 '-z, -y, -x' 63 | 20 '-y, -x, -z' 64 | 21 '-x, -z, -y' 65 | 22 '-z, -x, -y' 66 | 23 '-y, -z, -x' 67 | 24 '-x, -y, -z' 68 | 25 '-z, -y, x' 69 | 26 '-y, -x, z' 70 | 27 '-x, -z, y' 71 | 28 '-z, -x, y' 72 | 29 '-y, -z, x' 73 | 30 '-x, -y, z' 74 | 31 '-z, y, -x' 75 | 32 '-y, x, -z' 76 | 33 '-x, z, -y' 77 | 34 '-z, x, -y' 78 | 35 '-y, z, -x' 79 | 36 '-x, y, -z' 80 | 37 'z, -y, -x' 81 | 38 'y, -x, -z' 82 | 39 'x, -z, -y' 83 | 40 'z, -x, -y' 84 | 41 'y, -z, -x' 85 | 42 'x, -y, -z' 86 | 43 'z, y, x' 87 | 44 'y, x, z' 88 | 45 'x, z, y' 89 | 46 'z, x, y' 90 | 47 'y, z, x' 91 | 48 'x, y, z' 92 | 49 'z, y+1/2, -x+1/2' 93 | 50 'y, x+1/2, -z+1/2' 94 | 51 'x, z+1/2, -y+1/2' 95 | 52 'z, x+1/2, -y+1/2' 96 | 53 'y, z+1/2, -x+1/2' 97 | 54 'x, y+1/2, -z+1/2' 98 | 55 'z, -y+1/2, x+1/2' 99 | 56 'y, -x+1/2, z+1/2' 100 | 57 'x, -z+1/2, y+1/2' 101 | 58 'z, -x+1/2, y+1/2' 102 | 59 'y, -z+1/2, x+1/2' 103 | 60 'x, -y+1/2, z+1/2' 104 | 61 '-z, y+1/2, x+1/2' 105 | 62 '-y, x+1/2, z+1/2' 106 | 63 '-x, z+1/2, y+1/2' 107 | 64 '-z, x+1/2, y+1/2' 108 | 65 '-y, z+1/2, x+1/2' 109 | 66 '-x, y+1/2, z+1/2' 110 | 67 '-z, -y+1/2, -x+1/2' 111 | 68 '-y, -x+1/2, -z+1/2' 112 | 69 '-x, -z+1/2, -y+1/2' 113 | 70 '-z, -x+1/2, -y+1/2' 114 | 71 '-y, -z+1/2, -x+1/2' 115 | 72 '-x, -y+1/2, -z+1/2' 116 | 73 '-z, -y+1/2, x+1/2' 117 | 74 '-y, -x+1/2, z+1/2' 118 | 75 '-x, -z+1/2, y+1/2' 119 | 76 '-z, -x+1/2, y+1/2' 120 | 77 '-y, -z+1/2, x+1/2' 121 | 78 '-x, -y+1/2, z+1/2' 122 | 79 '-z, y+1/2, -x+1/2' 123 | 80 '-y, x+1/2, -z+1/2' 124 | 81 '-x, z+1/2, -y+1/2' 125 | 82 '-z, x+1/2, -y+1/2' 126 | 83 '-y, z+1/2, -x+1/2' 127 | 84 '-x, y+1/2, -z+1/2' 128 | 85 'z, -y+1/2, -x+1/2' 129 | 86 'y, -x+1/2, -z+1/2' 130 | 87 'x, -z+1/2, -y+1/2' 131 | 88 'z, -x+1/2, -y+1/2' 132 | 89 'y, -z+1/2, -x+1/2' 133 | 90 'x, -y+1/2, -z+1/2' 134 | 91 'z, y+1/2, x+1/2' 135 | 92 'y, x+1/2, z+1/2' 136 | 93 'x, z+1/2, y+1/2' 137 | 94 'z, x+1/2, y+1/2' 138 | 95 'y, z+1/2, x+1/2' 139 | 96 'x, y+1/2, z+1/2' 140 | 97 'z+1/2, y, -x+1/2' 141 | 98 'y+1/2, x, -z+1/2' 142 | 99 'x+1/2, z, -y+1/2' 143 | 100 'z+1/2, x, -y+1/2' 144 | 101 'y+1/2, z, -x+1/2' 145 | 102 'x+1/2, y, -z+1/2' 146 | 103 'z+1/2, -y, x+1/2' 147 | 104 'y+1/2, -x, z+1/2' 148 | 105 'x+1/2, -z, y+1/2' 149 | 106 'z+1/2, -x, y+1/2' 150 | 107 'y+1/2, -z, x+1/2' 151 | 108 'x+1/2, -y, z+1/2' 152 | 109 '-z+1/2, y, x+1/2' 153 | 110 '-y+1/2, x, z+1/2' 154 | 111 '-x+1/2, z, y+1/2' 155 | 112 '-z+1/2, x, y+1/2' 156 | 113 '-y+1/2, z, x+1/2' 157 | 114 '-x+1/2, y, z+1/2' 158 | 115 '-z+1/2, -y, -x+1/2' 159 | 116 '-y+1/2, -x, -z+1/2' 160 | 117 '-x+1/2, -z, -y+1/2' 161 | 118 '-z+1/2, -x, -y+1/2' 162 | 119 '-y+1/2, -z, -x+1/2' 163 | 120 '-x+1/2, -y, -z+1/2' 164 | 121 '-z+1/2, -y, x+1/2' 165 | 122 '-y+1/2, -x, z+1/2' 166 | 123 '-x+1/2, -z, y+1/2' 167 | 124 '-z+1/2, -x, y+1/2' 168 | 125 '-y+1/2, -z, x+1/2' 169 | 126 '-x+1/2, -y, z+1/2' 170 | 127 '-z+1/2, y, -x+1/2' 171 | 128 '-y+1/2, x, -z+1/2' 172 | 129 '-x+1/2, z, -y+1/2' 173 | 130 '-z+1/2, x, -y+1/2' 174 | 131 '-y+1/2, z, -x+1/2' 175 | 132 '-x+1/2, y, -z+1/2' 176 | 133 'z+1/2, -y, -x+1/2' 177 | 134 'y+1/2, -x, -z+1/2' 178 | 135 'x+1/2, -z, -y+1/2' 179 | 136 'z+1/2, -x, -y+1/2' 180 | 137 'y+1/2, -z, -x+1/2' 181 | 138 'x+1/2, -y, -z+1/2' 182 | 139 'z+1/2, y, x+1/2' 183 | 140 'y+1/2, x, z+1/2' 184 | 141 'x+1/2, z, y+1/2' 185 | 142 'z+1/2, x, y+1/2' 186 | 143 'y+1/2, z, x+1/2' 187 | 144 'x+1/2, y, z+1/2' 188 | 145 'z+1/2, y+1/2, -x' 189 | 146 'y+1/2, x+1/2, -z' 190 | 147 'x+1/2, z+1/2, -y' 191 | 148 'z+1/2, x+1/2, -y' 192 | 149 'y+1/2, z+1/2, -x' 193 | 150 'x+1/2, y+1/2, -z' 194 | 151 'z+1/2, -y+1/2, x' 195 | 152 'y+1/2, -x+1/2, z' 196 | 153 'x+1/2, -z+1/2, y' 197 | 154 'z+1/2, -x+1/2, y' 198 | 155 'y+1/2, -z+1/2, x' 199 | 156 'x+1/2, -y+1/2, z' 200 | 157 '-z+1/2, y+1/2, x' 201 | 158 '-y+1/2, x+1/2, z' 202 | 159 '-x+1/2, z+1/2, y' 203 | 160 '-z+1/2, x+1/2, y' 204 | 161 '-y+1/2, z+1/2, x' 205 | 162 '-x+1/2, y+1/2, z' 206 | 163 '-z+1/2, -y+1/2, -x' 207 | 164 '-y+1/2, -x+1/2, -z' 208 | 165 '-x+1/2, -z+1/2, -y' 209 | 166 '-z+1/2, -x+1/2, -y' 210 | 167 '-y+1/2, -z+1/2, -x' 211 | 168 '-x+1/2, -y+1/2, -z' 212 | 169 '-z+1/2, -y+1/2, x' 213 | 170 '-y+1/2, -x+1/2, z' 214 | 171 '-x+1/2, -z+1/2, y' 215 | 172 '-z+1/2, -x+1/2, y' 216 | 173 '-y+1/2, -z+1/2, x' 217 | 174 '-x+1/2, -y+1/2, z' 218 | 175 '-z+1/2, y+1/2, -x' 219 | 176 '-y+1/2, x+1/2, -z' 220 | 177 '-x+1/2, z+1/2, -y' 221 | 178 '-z+1/2, x+1/2, -y' 222 | 179 '-y+1/2, z+1/2, -x' 223 | 180 '-x+1/2, y+1/2, -z' 224 | 181 'z+1/2, -y+1/2, -x' 225 | 182 'y+1/2, -x+1/2, -z' 226 | 183 'x+1/2, -z+1/2, -y' 227 | 184 'z+1/2, -x+1/2, -y' 228 | 185 'y+1/2, -z+1/2, -x' 229 | 186 'x+1/2, -y+1/2, -z' 230 | 187 'z+1/2, y+1/2, x' 231 | 188 'y+1/2, x+1/2, z' 232 | 189 'x+1/2, z+1/2, y' 233 | 190 'z+1/2, x+1/2, y' 234 | 191 'y+1/2, z+1/2, x' 235 | 192 'x+1/2, y+1/2, z' 236 | loop_ 237 | _atom_type_symbol 238 | _atom_type_oxidation_number 239 | Au0+ 0 240 | loop_ 241 | _atom_site_label 242 | _atom_site_type_symbol 243 | _atom_site_symmetry_multiplicity 244 | _atom_site_Wyckoff_symbol 245 | _atom_site_fract_x 246 | _atom_site_fract_y 247 | _atom_site_fract_z 248 | _atom_site_B_iso_or_equiv 249 | _atom_site_occupancy 250 | _atom_site_attached_hydrogens 251 | Au1 Au0+ 4 a 0 0 0 . 1. 0 252 | #End of data_64701-ICSD 253 | -------------------------------------------------------------------------------- /CdSe_T5.xyz: -------------------------------------------------------------------------------- 1 | 91 2 | Cd56Se35 3 | Cd 0.000000 3.038500 3.038500 4 | Se 1.519250 4.557750 4.557750 5 | Cd 3.038500 3.038500 6.077000 6 | Cd 3.038500 6.077000 3.038500 7 | Cd 0.000000 6.077000 6.077000 8 | Se 4.557750 4.557750 7.596250 9 | Se 4.557750 7.596250 4.557750 10 | Cd 6.077000 6.077000 6.077000 11 | Se 1.519250 7.596250 7.596250 12 | Cd 6.077000 3.038500 9.115500 13 | Cd 6.077000 9.115500 3.038500 14 | Cd 3.038500 6.077000 9.115500 15 | Cd 3.038500 9.115500 6.077000 16 | Cd 0.000000 9.115500 9.115500 17 | Se 7.596250 7.596250 7.596250 18 | Se 4.557750 10.634800 7.596250 19 | Se 4.557750 7.596250 10.634800 20 | Se 7.596250 4.557750 10.634800 21 | Se 7.596250 10.634800 4.557750 22 | Cd 6.077000 9.115500 9.115500 23 | Cd 9.115500 6.077000 9.115500 24 | Cd 9.115500 9.115500 6.077000 25 | Cd 6.077000 6.077000 12.154000 26 | Cd 6.077000 12.154000 6.077000 27 | Se 1.519250 10.634800 10.634800 28 | Cd 9.115500 12.154000 3.038500 29 | Cd 3.038500 12.154000 9.115500 30 | Cd 3.038500 9.115500 12.154000 31 | Cd 9.115500 3.038500 12.154000 32 | Se 10.634800 10.634800 7.596250 33 | Se 10.634800 7.596250 10.634800 34 | Se 7.596250 10.634800 10.634800 35 | Cd 0.000000 12.154000 12.154000 36 | Se 7.596250 7.596250 13.673200 37 | Se 7.596250 13.673200 7.596250 38 | Cd 12.154000 9.115500 9.115500 39 | Cd 9.115500 12.154000 9.115500 40 | Cd 9.115500 9.115500 12.154000 41 | Se 4.557750 10.634800 13.673200 42 | Se 10.634800 4.557750 13.673200 43 | Se 4.557750 13.673200 10.634800 44 | Se 10.634800 13.673200 4.557750 45 | Cd 6.077000 12.154000 12.154000 46 | Cd 12.154000 6.077000 12.154000 47 | Cd 12.154000 12.154000 6.077000 48 | Cd 6.077000 9.115500 15.192500 49 | Cd 6.077000 15.192500 9.115500 50 | Cd 9.115500 6.077000 15.192500 51 | Cd 9.115500 15.192500 6.077000 52 | Se 1.519250 13.673200 13.673200 53 | Cd 12.154000 3.038500 15.192500 54 | Cd 12.154000 15.192500 3.038500 55 | Cd 3.038500 12.154000 15.192500 56 | Cd 3.038500 15.192500 12.154000 57 | Se 10.634800 10.634800 13.673200 58 | Se 10.634800 13.673200 10.634800 59 | Se 13.673200 10.634800 10.634800 60 | Se 7.596250 13.673200 13.673200 61 | Se 13.673200 7.596250 13.673200 62 | Se 13.673200 13.673200 7.596250 63 | Cd 12.154000 12.154000 12.154000 64 | Se 10.634800 7.596250 16.711800 65 | Se 7.596250 10.634800 16.711800 66 | Se 7.596250 16.711800 10.634800 67 | Se 10.634800 16.711800 7.596250 68 | Cd 0.000000 15.192500 15.192500 69 | Cd 12.154000 9.115500 15.192500 70 | Cd 12.154000 15.192500 9.115500 71 | Cd 9.115500 12.154000 15.192500 72 | Cd 15.192500 12.154000 9.115500 73 | Cd 9.115500 15.192500 12.154000 74 | Cd 15.192500 9.115500 12.154000 75 | Se 4.557750 16.711800 13.673200 76 | Se 4.557750 13.673200 16.711800 77 | Se 13.673200 4.557750 16.711800 78 | Se 13.673200 16.711800 4.557750 79 | Cd 6.077000 15.192500 15.192500 80 | Cd 15.192500 6.077000 15.192500 81 | Cd 9.115500 18.231001 9.115500 82 | Cd 15.192500 15.192500 6.077000 83 | Cd 9.115500 9.115500 18.231001 84 | Cd 6.077000 12.154000 18.231001 85 | Cd 6.077000 18.231001 12.154000 86 | Cd 12.154000 6.077000 18.231001 87 | Cd 12.154000 18.231001 6.077000 88 | Se 1.519250 16.711800 16.711800 89 | Cd 3.038500 18.231001 15.192500 90 | Cd 15.192500 18.231001 3.038500 91 | Cd 3.038500 15.192500 18.231001 92 | Cd 15.192500 3.038500 18.231001 93 | Cd 0.000000 18.231001 18.231001 94 | -------------------------------------------------------------------------------- /CdSe_zinc-blende.cif: -------------------------------------------------------------------------------- 1 | #(C) 2010 by Fachinformationszentrum Karlsruhe. All rights reserved. 2 | data_41528-ICSD 3 | _database_code_ICSD 41528 4 | _audit_creation_date 1999-11-30 5 | _audit_update_record 2006-10-01 6 | _chemical_name_systematic 'Cadmium selenide' 7 | _chemical_formula_structural 'Cd Se' 8 | _chemical_formula_sum 'Cd1 Se1' 9 | _chemical_name_structure_type ZnS(cF8) 10 | _exptl_crystal_density_diffrn 5.66 11 | _cell_measurement_temperature 293. 12 | #Default value included by FIZ Karlsruhe 13 | _cell_measurement_pressure 101.325 14 | #Default value included by FIZ Karlsruhe 15 | _publ_section_title 16 | 'Optical-phonon behavior in Zn1-x Mnx Se: zinc-blende and wurtzite structures' 17 | loop_ 18 | _citation_id 19 | _citation_journal_full 20 | _citation_year 21 | _citation_journal_volume 22 | _citation_page_first 23 | _citation_page_last 24 | _citation_journal_id_ASTM 25 | primary 'Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy' 1989 25 1386 26 | 1389 IVNMAW 27 | loop_ 28 | _publ_author_name 29 | 'Lao, P.D.' 30 | 'Guo, Y.' 31 | 'Siu, G.G.' 32 | 'Shen, S.C.' 33 | _cell_length_a 6.077 34 | _cell_length_b 6.077 35 | _cell_length_c 6.077 36 | _cell_angle_alpha 90. 37 | _cell_angle_beta 90. 38 | _cell_angle_gamma 90. 39 | _cell_volume 224.42 40 | _cell_formula_units_Z 4 41 | _symmetry_space_group_name_H-M 'F -4 3 m' 42 | _symmetry_Int_Tables_number 216 43 | loop_ 44 | _symmetry_equiv_pos_site_id 45 | _symmetry_equiv_pos_as_xyz 46 | 1 '-z, -y, x' 47 | 2 '-y, -x, z' 48 | 3 '-x, -z, y' 49 | 4 '-z, -x, y' 50 | 5 '-y, -z, x' 51 | 6 '-x, -y, z' 52 | 7 '-z, y, -x' 53 | 8 '-y, x, -z' 54 | 9 '-x, z, -y' 55 | 10 '-z, x, -y' 56 | 11 '-y, z, -x' 57 | 12 '-x, y, -z' 58 | 13 'z, -y, -x' 59 | 14 'y, -x, -z' 60 | 15 'x, -z, -y' 61 | 16 'z, -x, -y' 62 | 17 'y, -z, -x' 63 | 18 'x, -y, -z' 64 | 19 'z, y, x' 65 | 20 'y, x, z' 66 | 21 'x, z, y' 67 | 22 'z, x, y' 68 | 23 'y, z, x' 69 | 24 'x, y, z' 70 | 25 '-z, -y+1/2, x+1/2' 71 | 26 '-y, -x+1/2, z+1/2' 72 | 27 '-x, -z+1/2, y+1/2' 73 | 28 '-z, -x+1/2, y+1/2' 74 | 29 '-y, -z+1/2, x+1/2' 75 | 30 '-x, -y+1/2, z+1/2' 76 | 31 '-z, y+1/2, -x+1/2' 77 | 32 '-y, x+1/2, -z+1/2' 78 | 33 '-x, z+1/2, -y+1/2' 79 | 34 '-z, x+1/2, -y+1/2' 80 | 35 '-y, z+1/2, -x+1/2' 81 | 36 '-x, y+1/2, -z+1/2' 82 | 37 'z, -y+1/2, -x+1/2' 83 | 38 'y, -x+1/2, -z+1/2' 84 | 39 'x, -z+1/2, -y+1/2' 85 | 40 'z, -x+1/2, -y+1/2' 86 | 41 'y, -z+1/2, -x+1/2' 87 | 42 'x, -y+1/2, -z+1/2' 88 | 43 'z, y+1/2, x+1/2' 89 | 44 'y, x+1/2, z+1/2' 90 | 45 'x, z+1/2, y+1/2' 91 | 46 'z, x+1/2, y+1/2' 92 | 47 'y, z+1/2, x+1/2' 93 | 48 'x, y+1/2, z+1/2' 94 | 49 '-z+1/2, -y, x+1/2' 95 | 50 '-y+1/2, -x, z+1/2' 96 | 51 '-x+1/2, -z, y+1/2' 97 | 52 '-z+1/2, -x, y+1/2' 98 | 53 '-y+1/2, -z, x+1/2' 99 | 54 '-x+1/2, -y, z+1/2' 100 | 55 '-z+1/2, y, -x+1/2' 101 | 56 '-y+1/2, x, -z+1/2' 102 | 57 '-x+1/2, z, -y+1/2' 103 | 58 '-z+1/2, x, -y+1/2' 104 | 59 '-y+1/2, z, -x+1/2' 105 | 60 '-x+1/2, y, -z+1/2' 106 | 61 'z+1/2, -y, -x+1/2' 107 | 62 'y+1/2, -x, -z+1/2' 108 | 63 'x+1/2, -z, -y+1/2' 109 | 64 'z+1/2, -x, -y+1/2' 110 | 65 'y+1/2, -z, -x+1/2' 111 | 66 'x+1/2, -y, -z+1/2' 112 | 67 'z+1/2, y, x+1/2' 113 | 68 'y+1/2, x, z+1/2' 114 | 69 'x+1/2, z, y+1/2' 115 | 70 'z+1/2, x, y+1/2' 116 | 71 'y+1/2, z, x+1/2' 117 | 72 'x+1/2, y, z+1/2' 118 | 73 '-z+1/2, -y+1/2, x' 119 | 74 '-y+1/2, -x+1/2, z' 120 | 75 '-x+1/2, -z+1/2, y' 121 | 76 '-z+1/2, -x+1/2, y' 122 | 77 '-y+1/2, -z+1/2, x' 123 | 78 '-x+1/2, -y+1/2, z' 124 | 79 '-z+1/2, y+1/2, -x' 125 | 80 '-y+1/2, x+1/2, -z' 126 | 81 '-x+1/2, z+1/2, -y' 127 | 82 '-z+1/2, x+1/2, -y' 128 | 83 '-y+1/2, z+1/2, -x' 129 | 84 '-x+1/2, y+1/2, -z' 130 | 85 'z+1/2, -y+1/2, -x' 131 | 86 'y+1/2, -x+1/2, -z' 132 | 87 'x+1/2, -z+1/2, -y' 133 | 88 'z+1/2, -x+1/2, -y' 134 | 89 'y+1/2, -z+1/2, -x' 135 | 90 'x+1/2, -y+1/2, -z' 136 | 91 'z+1/2, y+1/2, x' 137 | 92 'y+1/2, x+1/2, z' 138 | 93 'x+1/2, z+1/2, y' 139 | 94 'z+1/2, x+1/2, y' 140 | 95 'y+1/2, z+1/2, x' 141 | 96 'x+1/2, y+1/2, z' 142 | loop_ 143 | _atom_type_symbol 144 | _atom_type_oxidation_number 145 | Cd2+ 2 146 | Se2- -2 147 | loop_ 148 | _atom_site_label 149 | _atom_site_type_symbol 150 | _atom_site_symmetry_multiplicity 151 | _atom_site_Wyckoff_symbol 152 | _atom_site_fract_x 153 | _atom_site_fract_y 154 | _atom_site_fract_z 155 | _atom_site_B_iso_or_equiv 156 | _atom_site_occupancy 157 | _atom_site_attached_hydrogens 158 | Cd1 Cd 4 a 0 0 0 . 1. 0 159 | Se1 Se 4 c 0.25 0.25 0.25 . 1. 0 160 | #End of data_41528-ICSD 161 | -------------------------------------------------------------------------------- /MnO_struc.stru: -------------------------------------------------------------------------------- 1 | title MnO_cubic 2 | format pdffit 3 | scale 1.000000 4 | sharp 0.000000, 0.694428, 1.000000, 0.000000 5 | spcgr Fm-3m 6 | cell 4.430652, 4.430652, 4.430652, 90.609588, 90.609588, 90.609588 7 | dcell 0.000006, 0.000006, 0.000006, 0.000148, 0.000148, 0.000148 8 | ncell 1, 1, 1, 8 9 | atoms 10 | MN 0.00000000 0.00000000 0.00000000 1.0000 11 | 0.00000000 0.00000000 0.00000000 0.0000 12 | 0.00227163 0.00227163 0.00227163 13 | 0.00001262 0.00001262 0.00001262 14 | 0.00000000 0.00000000 0.00000000 15 | 0.00000000 0.00000000 0.00000000 16 | MN 0.00000000 0.50000000 0.50000000 1.0000 17 | 0.00000000 0.00000000 0.00000000 0.0000 18 | 0.00227163 0.00227163 0.00227163 19 | 0.00001262 0.00001262 0.00001262 20 | 0.00000000 0.00000000 0.00000000 21 | 0.00000000 0.00000000 0.00000000 22 | MN 0.50000000 0.00000000 0.50000000 1.0000 23 | 0.00000000 0.00000000 0.00000000 0.0000 24 | 0.00227163 0.00227163 0.00227163 25 | 0.00001262 0.00001262 0.00001262 26 | 0.00000000 0.00000000 0.00000000 27 | 0.00000000 0.00000000 0.00000000 28 | MN 0.50000000 0.50000000 0.00000000 1.0000 29 | 0.00000000 0.00000000 0.00000000 0.0000 30 | 0.00227163 0.00227163 0.00227163 31 | 0.00001262 0.00001262 0.00001262 32 | 0.00000000 0.00000000 0.00000000 33 | 0.00000000 0.00000000 0.00000000 34 | O 0.50000000 0.50000000 0.50000000 1.0000 35 | 0.00000000 0.00000000 0.00000000 0.0000 36 | 0.00313147 0.00313147 0.00313147 37 | 0.00001040 0.00001040 0.00001040 38 | 0.00000000 0.00000000 0.00000000 39 | 0.00000000 0.00000000 0.00000000 40 | O 0.50000000 0.00000000 0.00000000 1.0000 41 | 0.00000000 0.00000000 0.00000000 0.0000 42 | 0.00313147 0.00313147 0.00313147 43 | 0.00001040 0.00001040 0.00001040 44 | 0.00000000 0.00000000 0.00000000 45 | 0.00000000 0.00000000 0.00000000 46 | O 0.00000000 0.50000000 0.00000000 1.0000 47 | 0.00000000 0.00000000 0.00000000 0.0000 48 | 0.00313147 0.00313147 0.00313147 49 | 0.00001040 0.00001040 0.00001040 50 | 0.00000000 0.00000000 0.00000000 51 | 0.00000000 0.00000000 0.00000000 52 | O 0.00000000 0.00000000 0.50000000 1.0000 53 | 0.00000000 0.00000000 0.00000000 0.0000 54 | 0.00313147 0.00313147 0.00313147 55 | 0.00001040 0.00001040 0.00001040 56 | 0.00000000 0.00000000 0.00000000 57 | 0.00000000 0.00000000 0.00000000 58 | -------------------------------------------------------------------------------- /NaCl.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2014-07-11 14:35:18 +0000 (Fri, 11 Jul 2014) $ 3 | #$Revision: 120071 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000041.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/ 9 | # 10 | # All data on this site have been placed in the public domain by the 11 | # contributors. 12 | # 13 | data_1000041 14 | 15 | _chemical_name_systematic 'Sodium chloride' 16 | _chemical_formula_structural 'Na Cl' 17 | _chemical_formula_sum 'Cl Na' 18 | 19 | _publ_section_title 20 | ; 21 | Accuracy of an automatic diffractometer. measurement of the sodium 22 | chloride structure factors 23 | ; 24 | loop_ 25 | _publ_author_name 26 | 'Abrahams, S C' 27 | 'Bernstein, J L' 28 | _journal_name_full 'Acta Crystallographica (1,1948-23,1967)' 29 | _journal_coden_ASTM ACCRA9 30 | _journal_volume 18 31 | _journal_year 1965 32 | _journal_page_first 926 33 | _journal_page_last 932 34 | 35 | _cell_length_a 5.62 36 | _cell_length_b 5.62 37 | _cell_length_c 5.62 38 | _cell_angle_alpha 90 39 | _cell_angle_beta 90 40 | _cell_angle_gamma 90 41 | _cell_volume 177.5 42 | _cell_formula_units_Z 4 43 | 44 | _symmetry_space_group_name_H-M 'F m -3 m' 45 | _symmetry_Int_Tables_number 225 46 | _symmetry_cell_setting cubic 47 | 48 | loop_ 49 | _symmetry_equiv_pos_as_xyz 50 | 'x,y,z' 51 | 'y,z,x' 52 | 'z,x,y' 53 | 'x,z,y' 54 | 'y,x,z' 55 | 'z,y,x' 56 | 'x,-y,-z' 57 | 'y,-z,-x' 58 | 'z,-x,-y' 59 | 'x,-z,-y' 60 | 'y,-x,-z' 61 | 'z,-y,-x' 62 | '-x,y,-z' 63 | '-y,z,-x' 64 | '-z,x,-y' 65 | '-x,z,-y' 66 | '-y,x,-z' 67 | '-z,y,-x' 68 | '-x,-y,z' 69 | '-y,-z,x' 70 | '-z,-x,y' 71 | '-x,-z,y' 72 | '-y,-x,z' 73 | '-z,-y,x' 74 | '-x,-y,-z' 75 | '-y,-z,-x' 76 | '-z,-x,-y' 77 | '-x,-z,-y' 78 | '-y,-x,-z' 79 | '-z,-y,-x' 80 | '-x,y,z' 81 | '-y,z,x' 82 | '-z,x,y' 83 | '-x,z,y' 84 | '-y,x,z' 85 | '-z,y,x' 86 | 'x,-y,z' 87 | 'y,-z,x' 88 | 'z,-x,y' 89 | 'x,-z,y' 90 | 'y,-x,z' 91 | 'z,-y,x' 92 | 'x,y,-z' 93 | 'y,z,-x' 94 | 'z,x,-y' 95 | 'x,z,-y' 96 | 'y,x,-z' 97 | 'z,y,-x' 98 | 'x,1/2+y,1/2+z' 99 | '1/2+x,y,1/2+z' 100 | '1/2+x,1/2+y,z' 101 | 'y,1/2+z,1/2+x' 102 | '1/2+y,z,1/2+x' 103 | '1/2+y,1/2+z,x' 104 | 'z,1/2+x,1/2+y' 105 | '1/2+z,x,1/2+y' 106 | '1/2+z,1/2+x,y' 107 | 'x,1/2+z,1/2+y' 108 | '1/2+x,z,1/2+y' 109 | '1/2+x,1/2+z,y' 110 | 'y,1/2+x,1/2+z' 111 | '1/2+y,x,1/2+z' 112 | '1/2+y,1/2+x,z' 113 | 'z,1/2+y,1/2+x' 114 | '1/2+z,y,1/2+x' 115 | '1/2+z,1/2+y,x' 116 | 'x,1/2-y,1/2-z' 117 | '1/2+x,-y,1/2-z' 118 | '1/2+x,1/2-y,-z' 119 | 'y,1/2-z,1/2-x' 120 | '1/2+y,-z,1/2-x' 121 | '1/2+y,1/2-z,-x' 122 | 'z,1/2-x,1/2-y' 123 | '1/2+z,-x,1/2-y' 124 | '1/2+z,1/2-x,-y' 125 | 'x,1/2-z,1/2-y' 126 | '1/2+x,-z,1/2-y' 127 | '1/2+x,1/2-z,-y' 128 | 'y,1/2-x,1/2-z' 129 | '1/2+y,-x,1/2-z' 130 | '1/2+y,1/2-x,-z' 131 | 'z,1/2-y,1/2-x' 132 | '1/2+z,-y,1/2-x' 133 | '1/2+z,1/2-y,-x' 134 | '-x,1/2+y,1/2-z' 135 | '1/2-x,y,1/2-z' 136 | '1/2-x,1/2+y,-z' 137 | '-y,1/2+z,1/2-x' 138 | '1/2-y,z,1/2-x' 139 | '1/2-y,1/2+z,-x' 140 | '-z,1/2+x,1/2-y' 141 | '1/2-z,x,1/2-y' 142 | '1/2-z,1/2+x,-y' 143 | '-x,1/2+z,1/2-y' 144 | '1/2-x,z,1/2-y' 145 | '1/2-x,1/2+z,-y' 146 | '-y,1/2+x,1/2-z' 147 | '1/2-y,x,1/2-z' 148 | '1/2-y,1/2+x,-z' 149 | '-z,1/2+y,1/2-x' 150 | '1/2-z,y,1/2-x' 151 | '1/2-z,1/2+y,-x' 152 | '-x,1/2-y,1/2+z' 153 | '1/2-x,-y,1/2+z' 154 | '1/2-x,1/2-y,z' 155 | '-y,1/2-z,1/2+x' 156 | '1/2-y,-z,1/2+x' 157 | '1/2-y,1/2-z,x' 158 | '-z,1/2-x,1/2+y' 159 | '1/2-z,-x,1/2+y' 160 | '1/2-z,1/2-x,y' 161 | '-x,1/2-z,1/2+y' 162 | '1/2-x,-z,1/2+y' 163 | '1/2-x,1/2-z,y' 164 | '-y,1/2-x,1/2+z' 165 | '1/2-y,-x,1/2+z' 166 | '1/2-y,1/2-x,z' 167 | '-z,1/2-y,1/2+x' 168 | '1/2-z,-y,1/2+x' 169 | '1/2-z,1/2-y,x' 170 | '-x,1/2-y,1/2-z' 171 | '1/2-x,-y,1/2-z' 172 | '1/2-x,1/2-y,-z' 173 | '-y,1/2-z,1/2-x' 174 | '1/2-y,-z,1/2-x' 175 | '1/2-y,1/2-z,-x' 176 | '-z,1/2-x,1/2-y' 177 | '1/2-z,-x,1/2-y' 178 | '1/2-z,1/2-x,-y' 179 | '-x,1/2-z,1/2-y' 180 | '1/2-x,-z,1/2-y' 181 | '1/2-x,1/2-z,-y' 182 | '-y,1/2-x,1/2-z' 183 | '1/2-y,-x,1/2-z' 184 | '1/2-y,1/2-x,-z' 185 | '-z,1/2-y,1/2-x' 186 | '1/2-z,-y,1/2-x' 187 | '1/2-z,1/2-y,-x' 188 | '-x,1/2+y,1/2+z' 189 | '1/2-x,y,1/2+z' 190 | '1/2-x,1/2+y,z' 191 | '-y,1/2+z,1/2+x' 192 | '1/2-y,z,1/2+x' 193 | '1/2-y,1/2+z,x' 194 | '-z,1/2+x,1/2+y' 195 | '1/2-z,x,1/2+y' 196 | '1/2-z,1/2+x,y' 197 | '-x,1/2+z,1/2+y' 198 | '1/2-x,z,1/2+y' 199 | '1/2-x,1/2+z,y' 200 | '-y,1/2+x,1/2+z' 201 | '1/2-y,x,1/2+z' 202 | '1/2-y,1/2+x,z' 203 | '-z,1/2+y,1/2+x' 204 | '1/2-z,y,1/2+x' 205 | '1/2-z,1/2+y,x' 206 | 'x,1/2-y,1/2+z' 207 | '1/2+x,-y,1/2+z' 208 | '1/2+x,1/2-y,z' 209 | 'y,1/2-z,1/2+x' 210 | '1/2+y,-z,1/2+x' 211 | '1/2+y,1/2-z,x' 212 | 'z,1/2-x,1/2+y' 213 | '1/2+z,-x,1/2+y' 214 | '1/2+z,1/2-x,y' 215 | 'x,1/2-z,1/2+y' 216 | '1/2+x,-z,1/2+y' 217 | '1/2+x,1/2-z,y' 218 | 'y,1/2-x,1/2+z' 219 | '1/2+y,-x,1/2+z' 220 | '1/2+y,1/2-x,z' 221 | 'z,1/2-y,1/2+x' 222 | '1/2+z,-y,1/2+x' 223 | '1/2+z,1/2-y,x' 224 | 'x,1/2+y,1/2-z' 225 | '1/2+x,y,1/2-z' 226 | '1/2+x,1/2+y,-z' 227 | 'y,1/2+z,1/2-x' 228 | '1/2+y,z,1/2-x' 229 | '1/2+y,1/2+z,-x' 230 | 'z,1/2+x,1/2-y' 231 | '1/2+z,x,1/2-y' 232 | '1/2+z,1/2+x,-y' 233 | 'x,1/2+z,1/2-y' 234 | '1/2+x,z,1/2-y' 235 | '1/2+x,1/2+z,-y' 236 | 'y,1/2+x,1/2-z' 237 | '1/2+y,x,1/2-z' 238 | '1/2+y,1/2+x,-z' 239 | 'z,1/2+y,1/2-x' 240 | '1/2+z,y,1/2-x' 241 | '1/2+z,1/2+y,-x' 242 | 243 | loop_ 244 | _atom_type_symbol 245 | _atom_type_oxidation_number 246 | Na1+ 1.000 247 | Cl1- -1.000 248 | 249 | loop_ 250 | _atom_site_label 251 | _atom_site_type_symbol 252 | _atom_site_symmetry_multiplicity 253 | _atom_site_Wyckoff_symbol 254 | _atom_site_fract_x 255 | _atom_site_fract_y 256 | _atom_site_fract_z 257 | _atom_site_occupancy 258 | _atom_site_attached_hydrogens 259 | _atom_site_calc_flag 260 | Na1 Na1+ 4 a 0. 0. 0. 1. 0 d 261 | Cl1 Cl1- 4 b 0.5 0.5 0.5 1. 0 d 262 | 263 | _refine_ls_R_factor_all 0.022 264 | 265 | 266 | 267 | _cod_database_code 1000041 268 | _journal_paper_doi 10.1107/S0365110X65002244 269 | -------------------------------------------------------------------------------- /Ni-9008476.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2017-10-15 03:23:08 +0300 (Sun, 15 Oct 2017) $ 3 | #$Revision: 202022 $ 4 | #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008476.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/. The original data for this entry 9 | # were provided the American Mineralogist Crystal Structure Database, 10 | # http://rruff.geo.arizona.edu/AMS/amcsd.php 11 | # 12 | # The file may be used within the scientific community so long as 13 | # proper attribution is given to the journal article from which the 14 | # data were obtained. 15 | # 16 | data_9008476 17 | loop_ 18 | _publ_author_name 19 | 'Wyckoff, R. W. G.' 20 | _publ_section_title 21 | ; 22 | Second edition. Interscience Publishers, New York, New York 23 | Cubic closest packed, ccp, structure 24 | ; 25 | _journal_name_full 'Crystal Structures' 26 | _journal_page_first 7 27 | _journal_page_last 83 28 | _journal_volume 1 29 | _journal_year 1963 30 | _chemical_formula_sum Ni 31 | _chemical_name_mineral Nickel 32 | _space_group_IT_number 225 33 | _symmetry_space_group_name_Hall '-F 4 2 3' 34 | _symmetry_space_group_name_H-M 'F m -3 m' 35 | _cell_angle_alpha 90 36 | _cell_angle_beta 90 37 | _cell_angle_gamma 90 38 | _cell_length_a 3.52387 39 | _cell_length_b 3.52387 40 | _cell_length_c 3.52387 41 | _cell_volume 43.758 42 | _exptl_crystal_density_diffrn 8.909 43 | _cod_original_sg_symbol_H-M 'F m 3 m' 44 | _cod_database_code 9008476 45 | loop_ 46 | _symmetry_equiv_pos_as_xyz 47 | x,y,z 48 | x,1/2+y,1/2+z 49 | 1/2+x,y,1/2+z 50 | 1/2+x,1/2+y,z 51 | z,-x,y 52 | z,1/2-x,1/2+y 53 | 1/2+z,-x,1/2+y 54 | 1/2+z,1/2-x,y 55 | -y,z,-x 56 | -y,1/2+z,1/2-x 57 | 1/2-y,z,1/2-x 58 | 1/2-y,1/2+z,-x 59 | x,-y,z 60 | x,1/2-y,1/2+z 61 | 1/2+x,-y,1/2+z 62 | 1/2+x,1/2-y,z 63 | -z,x,-y 64 | -z,1/2+x,1/2-y 65 | 1/2-z,x,1/2-y 66 | 1/2-z,1/2+x,-y 67 | y,-z,x 68 | y,1/2-z,1/2+x 69 | 1/2+y,-z,1/2+x 70 | 1/2+y,1/2-z,x 71 | -x,y,-z 72 | -x,1/2+y,1/2-z 73 | 1/2-x,y,1/2-z 74 | 1/2-x,1/2+y,-z 75 | x,-z,-y 76 | x,1/2-z,1/2-y 77 | 1/2+x,-z,1/2-y 78 | 1/2+x,1/2-z,-y 79 | -z,y,x 80 | -z,1/2+y,1/2+x 81 | 1/2-z,y,1/2+x 82 | 1/2-z,1/2+y,x 83 | y,-x,-z 84 | y,1/2-x,1/2-z 85 | 1/2+y,-x,1/2-z 86 | 1/2+y,1/2-x,-z 87 | -x,z,y 88 | -x,1/2+z,1/2+y 89 | 1/2-x,z,1/2+y 90 | 1/2-x,1/2+z,y 91 | z,-y,-x 92 | z,1/2-y,1/2-x 93 | 1/2+z,-y,1/2-x 94 | 1/2+z,1/2-y,-x 95 | -y,x,z 96 | -y,1/2+x,1/2+z 97 | 1/2-y,x,1/2+z 98 | 1/2-y,1/2+x,z 99 | x,z,y 100 | x,1/2+z,1/2+y 101 | 1/2+x,z,1/2+y 102 | 1/2+x,1/2+z,y 103 | -z,-y,-x 104 | -z,1/2-y,1/2-x 105 | 1/2-z,-y,1/2-x 106 | 1/2-z,1/2-y,-x 107 | y,x,z 108 | y,1/2+x,1/2+z 109 | 1/2+y,x,1/2+z 110 | 1/2+y,1/2+x,z 111 | -x,-z,-y 112 | -x,1/2-z,1/2-y 113 | 1/2-x,-z,1/2-y 114 | 1/2-x,1/2-z,-y 115 | z,y,x 116 | z,1/2+y,1/2+x 117 | 1/2+z,y,1/2+x 118 | 1/2+z,1/2+y,x 119 | -y,-x,-z 120 | -y,1/2-x,1/2-z 121 | 1/2-y,-x,1/2-z 122 | 1/2-y,1/2-x,-z 123 | z,x,-y 124 | z,1/2+x,1/2-y 125 | 1/2+z,x,1/2-y 126 | 1/2+z,1/2+x,-y 127 | -y,-z,x 128 | -y,1/2-z,1/2+x 129 | 1/2-y,-z,1/2+x 130 | 1/2-y,1/2-z,x 131 | x,y,-z 132 | x,1/2+y,1/2-z 133 | 1/2+x,y,1/2-z 134 | 1/2+x,1/2+y,-z 135 | -z,-x,y 136 | -z,1/2-x,1/2+y 137 | 1/2-z,-x,1/2+y 138 | 1/2-z,1/2-x,y 139 | y,z,-x 140 | y,1/2+z,1/2-x 141 | 1/2+y,z,1/2-x 142 | 1/2+y,1/2+z,-x 143 | -x,-y,z 144 | -x,1/2-y,1/2+z 145 | 1/2-x,-y,1/2+z 146 | 1/2-x,1/2-y,z 147 | -z,x,y 148 | -z,1/2+x,1/2+y 149 | 1/2-z,x,1/2+y 150 | 1/2-z,1/2+x,y 151 | y,-z,-x 152 | y,1/2-z,1/2-x 153 | 1/2+y,-z,1/2-x 154 | 1/2+y,1/2-z,-x 155 | -x,y,z 156 | -x,1/2+y,1/2+z 157 | 1/2-x,y,1/2+z 158 | 1/2-x,1/2+y,z 159 | z,-x,-y 160 | z,1/2-x,1/2-y 161 | 1/2+z,-x,1/2-y 162 | 1/2+z,1/2-x,-y 163 | -y,z,x 164 | -y,1/2+z,1/2+x 165 | 1/2-y,z,1/2+x 166 | 1/2-y,1/2+z,x 167 | x,-y,-z 168 | x,1/2-y,1/2-z 169 | 1/2+x,-y,1/2-z 170 | 1/2+x,1/2-y,-z 171 | -x,z,-y 172 | -x,1/2+z,1/2-y 173 | 1/2-x,z,1/2-y 174 | 1/2-x,1/2+z,-y 175 | z,-y,x 176 | z,1/2-y,1/2+x 177 | 1/2+z,-y,1/2+x 178 | 1/2+z,1/2-y,x 179 | -y,x,-z 180 | -y,1/2+x,1/2-z 181 | 1/2-y,x,1/2-z 182 | 1/2-y,1/2+x,-z 183 | x,-z,y 184 | x,1/2-z,1/2+y 185 | 1/2+x,-z,1/2+y 186 | 1/2+x,1/2-z,y 187 | -z,y,-x 188 | -z,1/2+y,1/2-x 189 | 1/2-z,y,1/2-x 190 | 1/2-z,1/2+y,-x 191 | y,-x,z 192 | y,1/2-x,1/2+z 193 | 1/2+y,-x,1/2+z 194 | 1/2+y,1/2-x,z 195 | -x,-z,y 196 | -x,1/2-z,1/2+y 197 | 1/2-x,-z,1/2+y 198 | 1/2-x,1/2-z,y 199 | z,y,-x 200 | z,1/2+y,1/2-x 201 | 1/2+z,y,1/2-x 202 | 1/2+z,1/2+y,-x 203 | -y,-x,z 204 | -y,1/2-x,1/2+z 205 | 1/2-y,-x,1/2+z 206 | 1/2-y,1/2-x,z 207 | x,z,-y 208 | x,1/2+z,1/2-y 209 | 1/2+x,z,1/2-y 210 | 1/2+x,1/2+z,-y 211 | -z,-y,x 212 | -z,1/2-y,1/2+x 213 | 1/2-z,-y,1/2+x 214 | 1/2-z,1/2-y,x 215 | y,x,-z 216 | y,1/2+x,1/2-z 217 | 1/2+y,x,1/2-z 218 | 1/2+y,1/2+x,-z 219 | -z,-x,-y 220 | -z,1/2-x,1/2-y 221 | 1/2-z,-x,1/2-y 222 | 1/2-z,1/2-x,-y 223 | y,z,x 224 | y,1/2+z,1/2+x 225 | 1/2+y,z,1/2+x 226 | 1/2+y,1/2+z,x 227 | -x,-y,-z 228 | -x,1/2-y,1/2-z 229 | 1/2-x,-y,1/2-z 230 | 1/2-x,1/2-y,-z 231 | z,x,y 232 | z,1/2+x,1/2+y 233 | 1/2+z,x,1/2+y 234 | 1/2+z,1/2+x,y 235 | -y,-z,-x 236 | -y,1/2-z,1/2-x 237 | 1/2-y,-z,1/2-x 238 | 1/2-y,1/2-z,-x 239 | loop_ 240 | _atom_site_label 241 | _atom_site_fract_x 242 | _atom_site_fract_y 243 | _atom_site_fract_z 244 | Ni 0.00000 0.00000 0.00000 245 | loop_ 246 | _cod_related_entry_id 247 | _cod_related_entry_database 248 | _cod_related_entry_code 249 | 1 ChemSpider 910 250 | 2 MPOD 1000037 251 | -------------------------------------------------------------------------------- /Ni.cif: -------------------------------------------------------------------------------- 1 | #------------------------------------------------------------------------------ 2 | #$Date: 2008-03-10 08:25:41 +0000 (Mon, 10 Mar 2008) $ 3 | #$Revision: 255 $ 4 | #$URL: svn://cod.ibt.lt/cod/cif/9/9008476.cif $ 5 | #------------------------------------------------------------------------------ 6 | # 7 | # This file is available in the Crystallography Open Database (COD), 8 | # http://www.crystallography.net/ 9 | # 10 | # All data on this site have been placed in the public domain by the 11 | # contributors. 12 | # 13 | data_9008476 14 | loop_ 15 | _publ_author_name 16 | 'Wyckoff R W G' 17 | _publ_section_title 18 | ; 19 | Second edition. Interscience Publishers, New York, New York 20 | Cubic closest packed, ccp, structure 21 | ; 22 | _journal_name_full 'Crystal Structures' 23 | _journal_page_first 7 24 | _journal_page_last 83 25 | _journal_volume 1 26 | _journal_year 1963 27 | _chemical_formula_sum Ni 28 | _chemical_name_mineral Nickel 29 | _symmetry_space_group_name_H-M 'F m 3 m' 30 | _cell_angle_alpha 90 31 | _cell_angle_beta 90 32 | _cell_angle_gamma 90 33 | _cell_length_a 3.52387 34 | _cell_length_b 3.52387 35 | _cell_length_c 3.52387 36 | _cell_volume 43.758 37 | loop_ 38 | _symmetry_equiv_pos_as_xyz 39 | x,y,z 40 | x,1/2+y,1/2+z 41 | 1/2+x,y,1/2+z 42 | 1/2+x,1/2+y,z 43 | z,-x,y 44 | z,1/2-x,1/2+y 45 | 1/2+z,-x,1/2+y 46 | 1/2+z,1/2-x,y 47 | -y,z,-x 48 | -y,1/2+z,1/2-x 49 | 1/2-y,z,1/2-x 50 | 1/2-y,1/2+z,-x 51 | x,-y,z 52 | x,1/2-y,1/2+z 53 | 1/2+x,-y,1/2+z 54 | 1/2+x,1/2-y,z 55 | -z,x,-y 56 | -z,1/2+x,1/2-y 57 | 1/2-z,x,1/2-y 58 | 1/2-z,1/2+x,-y 59 | y,-z,x 60 | y,1/2-z,1/2+x 61 | 1/2+y,-z,1/2+x 62 | 1/2+y,1/2-z,x 63 | -x,y,-z 64 | -x,1/2+y,1/2-z 65 | 1/2-x,y,1/2-z 66 | 1/2-x,1/2+y,-z 67 | x,-z,-y 68 | x,1/2-z,1/2-y 69 | 1/2+x,-z,1/2-y 70 | 1/2+x,1/2-z,-y 71 | -z,y,x 72 | -z,1/2+y,1/2+x 73 | 1/2-z,y,1/2+x 74 | 1/2-z,1/2+y,x 75 | y,-x,-z 76 | y,1/2-x,1/2-z 77 | 1/2+y,-x,1/2-z 78 | 1/2+y,1/2-x,-z 79 | -x,z,y 80 | -x,1/2+z,1/2+y 81 | 1/2-x,z,1/2+y 82 | 1/2-x,1/2+z,y 83 | z,-y,-x 84 | z,1/2-y,1/2-x 85 | 1/2+z,-y,1/2-x 86 | 1/2+z,1/2-y,-x 87 | -y,x,z 88 | -y,1/2+x,1/2+z 89 | 1/2-y,x,1/2+z 90 | 1/2-y,1/2+x,z 91 | x,z,y 92 | x,1/2+z,1/2+y 93 | 1/2+x,z,1/2+y 94 | 1/2+x,1/2+z,y 95 | -z,-y,-x 96 | -z,1/2-y,1/2-x 97 | 1/2-z,-y,1/2-x 98 | 1/2-z,1/2-y,-x 99 | y,x,z 100 | y,1/2+x,1/2+z 101 | 1/2+y,x,1/2+z 102 | 1/2+y,1/2+x,z 103 | -x,-z,-y 104 | -x,1/2-z,1/2-y 105 | 1/2-x,-z,1/2-y 106 | 1/2-x,1/2-z,-y 107 | z,y,x 108 | z,1/2+y,1/2+x 109 | 1/2+z,y,1/2+x 110 | 1/2+z,1/2+y,x 111 | -y,-x,-z 112 | -y,1/2-x,1/2-z 113 | 1/2-y,-x,1/2-z 114 | 1/2-y,1/2-x,-z 115 | z,x,-y 116 | z,1/2+x,1/2-y 117 | 1/2+z,x,1/2-y 118 | 1/2+z,1/2+x,-y 119 | -y,-z,x 120 | -y,1/2-z,1/2+x 121 | 1/2-y,-z,1/2+x 122 | 1/2-y,1/2-z,x 123 | x,y,-z 124 | x,1/2+y,1/2-z 125 | 1/2+x,y,1/2-z 126 | 1/2+x,1/2+y,-z 127 | -z,-x,y 128 | -z,1/2-x,1/2+y 129 | 1/2-z,-x,1/2+y 130 | 1/2-z,1/2-x,y 131 | y,z,-x 132 | y,1/2+z,1/2-x 133 | 1/2+y,z,1/2-x 134 | 1/2+y,1/2+z,-x 135 | -x,-y,z 136 | -x,1/2-y,1/2+z 137 | 1/2-x,-y,1/2+z 138 | 1/2-x,1/2-y,z 139 | -z,x,y 140 | -z,1/2+x,1/2+y 141 | 1/2-z,x,1/2+y 142 | 1/2-z,1/2+x,y 143 | y,-z,-x 144 | y,1/2-z,1/2-x 145 | 1/2+y,-z,1/2-x 146 | 1/2+y,1/2-z,-x 147 | -x,y,z 148 | -x,1/2+y,1/2+z 149 | 1/2-x,y,1/2+z 150 | 1/2-x,1/2+y,z 151 | z,-x,-y 152 | z,1/2-x,1/2-y 153 | 1/2+z,-x,1/2-y 154 | 1/2+z,1/2-x,-y 155 | -y,z,x 156 | -y,1/2+z,1/2+x 157 | 1/2-y,z,1/2+x 158 | 1/2-y,1/2+z,x 159 | x,-y,-z 160 | x,1/2-y,1/2-z 161 | 1/2+x,-y,1/2-z 162 | 1/2+x,1/2-y,-z 163 | -x,z,-y 164 | -x,1/2+z,1/2-y 165 | 1/2-x,z,1/2-y 166 | 1/2-x,1/2+z,-y 167 | z,-y,x 168 | z,1/2-y,1/2+x 169 | 1/2+z,-y,1/2+x 170 | 1/2+z,1/2-y,x 171 | -y,x,-z 172 | -y,1/2+x,1/2-z 173 | 1/2-y,x,1/2-z 174 | 1/2-y,1/2+x,-z 175 | x,-z,y 176 | x,1/2-z,1/2+y 177 | 1/2+x,-z,1/2+y 178 | 1/2+x,1/2-z,y 179 | -z,y,-x 180 | -z,1/2+y,1/2-x 181 | 1/2-z,y,1/2-x 182 | 1/2-z,1/2+y,-x 183 | y,-x,z 184 | y,1/2-x,1/2+z 185 | 1/2+y,-x,1/2+z 186 | 1/2+y,1/2-x,z 187 | -x,-z,y 188 | -x,1/2-z,1/2+y 189 | 1/2-x,-z,1/2+y 190 | 1/2-x,1/2-z,y 191 | z,y,-x 192 | z,1/2+y,1/2-x 193 | 1/2+z,y,1/2-x 194 | 1/2+z,1/2+y,-x 195 | -y,-x,z 196 | -y,1/2-x,1/2+z 197 | 1/2-y,-x,1/2+z 198 | 1/2-y,1/2-x,z 199 | x,z,-y 200 | x,1/2+z,1/2-y 201 | 1/2+x,z,1/2-y 202 | 1/2+x,1/2+z,-y 203 | -z,-y,x 204 | -z,1/2-y,1/2+x 205 | 1/2-z,-y,1/2+x 206 | 1/2-z,1/2-y,x 207 | y,x,-z 208 | y,1/2+x,1/2-z 209 | 1/2+y,x,1/2-z 210 | 1/2+y,1/2+x,-z 211 | -z,-x,-y 212 | -z,1/2-x,1/2-y 213 | 1/2-z,-x,1/2-y 214 | 1/2-z,1/2-x,-y 215 | y,z,x 216 | y,1/2+z,1/2+x 217 | 1/2+y,z,1/2+x 218 | 1/2+y,1/2+z,x 219 | -x,-y,-z 220 | -x,1/2-y,1/2-z 221 | 1/2-x,-y,1/2-z 222 | 1/2-x,1/2-y,-z 223 | z,x,y 224 | z,1/2+x,1/2+y 225 | 1/2+z,x,1/2+y 226 | 1/2+z,1/2+x,y 227 | -y,-z,-x 228 | -y,1/2-z,1/2-x 229 | 1/2-y,-z,1/2-x 230 | 1/2-y,1/2-z,-x 231 | loop_ 232 | _atom_site_label 233 | _atom_site_fract_x 234 | _atom_site_fract_y 235 | _atom_site_fract_z 236 | Ni 0.00000 0.00000 0.00000 237 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # DiffPy-CMI tutorial 2 | 3 | Example Jupyter notebooks and data files for the 4 | DiffPy-CMI tutorial at the ADD 2019 conference. 5 | -------------------------------------------------------------------------------- /TiO2_rutile.cif: -------------------------------------------------------------------------------- 1 | data_9004141 2 | _chemical_name 'Rutile' 3 | loop_ 4 | _publ_author_name 5 | 'Meagher E P' 6 | 'Lager G A' 7 | _journal_name_full "The Canadian Mineralogist" 8 | _journal_volume 17 9 | _journal_year 1979 10 | _journal_page_first 77 11 | _journal_page_last 85 12 | _publ_section_title 13 | ; 14 | Polyhedral thermal expansion in the TiO2 polymorphs: Refinement 15 | of the crystal structure of rutile and brookite at high temperature 16 | Sample at 25 degrees C 17 | ; 18 | _chemical_formula_sum 'Ti O2' 19 | _cell_length_a 4.593 20 | _cell_length_b 4.593 21 | _cell_length_c 2.959 22 | _cell_angle_alpha 90 23 | _cell_angle_beta 90 24 | _cell_angle_gamma 90 25 | _cell_volume 62.422 26 | _symmetry_space_group_name_H-M 'P 42/m n m' 27 | loop_ 28 | _symmetry_equiv_pos_as_xyz 29 | 'x,y,z' 30 | '-y,-x,z' 31 | 'y,x,-z' 32 | '1/2+y,1/2-x,1/2-z' 33 | '1/2-y,1/2+x,1/2+z' 34 | '1/2+x,1/2-y,1/2+z' 35 | '1/2-x,1/2+y,1/2-z' 36 | 'x,y,-z' 37 | '-x,-y,z' 38 | 'y,x,z' 39 | '-y,-x,-z' 40 | '1/2-y,1/2+x,1/2-z' 41 | '1/2+y,1/2-x,1/2+z' 42 | '1/2-x,1/2+y,1/2+z' 43 | '1/2+x,1/2-y,1/2-z' 44 | '-x,-y,-z' 45 | loop_ 46 | _atom_site_label 47 | _atom_site_fract_x 48 | _atom_site_fract_y 49 | _atom_site_fract_z 50 | _atom_site_U_iso_or_equiv 51 | Ti 0.00000 0.00000 0.00000 0.00532 52 | O 0.30510 0.30510 0.00000 0.00760 53 | -------------------------------------------------------------------------------- /cdse_functions.py: -------------------------------------------------------------------------------- 1 | def differenceplot(recipe, baseline=None, title='', fig=None): 2 | """Nice plot of data, simulation and difference curve. 3 | """ 4 | import numpy as np 5 | from matplotlib.pyplot import setp, subplots 6 | cntb = next(iter(recipe._contributions.values())) 7 | x = cntb.profile.x 8 | yobs = cntb.profile.y 9 | ycalc = cntb.evaluate() 10 | ydiff = yobs - ycalc 11 | if baseline is None: 12 | baseline = np.min(yobs) - 0.2 * (np.max(yobs) - np.min(yobs)) 13 | _, ax = subplots() if fig is None else subplots(num=fig) 14 | rv = ax.plot(x, yobs, 'bo', x, ycalc, 'r-', x, ydiff + baseline, 'g-') 15 | setp(rv[0], markeredgecolor='blue', markerfacecolor='none') 16 | ax.hlines(baseline, x.min(), x.max(), linestyles='dashed') 17 | if title: 18 | ax.set_title(title) 19 | return rv 20 | -------------------------------------------------------------------------------- /naphthalene.cif: -------------------------------------------------------------------------------- 1 | 2 | ####################################################################### 3 | # 4 | # Cambridge Crystallographic Data Centre 5 | # CCDC 6 | # 7 | ####################################################################### 8 | # 9 | # If this CIF has been generated directly or indirectly from an entry in the 10 | # Cambridge Structural Database, then it will include bibliographic, chemical, 11 | # crystal, experimental, refinement or atomic coordinate data resulting from 12 | # the CCDC's data processing and validation procedures. Files generated from 13 | # CSD entries are Copyright 2012 Cambridge Crystallographic Data Centre. They 14 | # may be used in bona fide research applications only, and may not be copied or 15 | # further disseminated in any form, whether machine-readable or not, except for 16 | # the purposes of generating routine backup copies on your local computer 17 | # system. 18 | # 19 | # Files arising from any other source may also contain material that is the 20 | # copyright of third parties, including the originator, and you should check 21 | # with the originator concerning the permitted uses of the information 22 | # contained in this CIF. 23 | # 24 | # For further information on the CCDC and the free tools enCIFer and Mercury 25 | # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk 26 | # 27 | ####################################################################### 28 | 29 | data_NAPHTA36 30 | _symmetry_cell_setting monoclinic 31 | _symmetry_space_group_name_H-M 'P 21/a' 32 | _symmetry_Int_Tables_number 14 33 | loop_ 34 | _symmetry_equiv_pos_site_id 35 | _symmetry_equiv_pos_as_xyz 36 | 1 x,y,z 37 | 2 1/2-x,1/2+y,-z 38 | 3 -x,-y,-z 39 | 4 1/2+x,1/2-y,z 40 | _cell_length_a 8.256(2) 41 | _cell_length_b 5.983(2) 42 | _cell_length_c 8.677(3) 43 | _cell_angle_alpha 90 44 | _cell_angle_beta 122.729(7) 45 | _cell_angle_gamma 90 46 | _cell_volume 360.559 47 | loop_ 48 | _atom_site_label 49 | _atom_site_type_symbol 50 | _atom_site_fract_x 51 | _atom_site_fract_y 52 | _atom_site_fract_z 53 | C1 C 0.0860(3) 0.0174(4) 0.3268(3) 54 | C2 C 0.1150(2) 0.1593(4) 0.2194(2) 55 | C3 C 0.04860(19) 0.1030(3) 0.0362(2) 56 | C4 C 0.0757(2) 0.2471(4) -0.0777(3) 57 | C5 C -0.0106(2) -0.1877(4) 0.2544(3) 58 | H1 H 0.1372(7) 0.0632(10) 0.4651(6) 59 | H2 H 0.1891(6) 0.3174(9) 0.2726(6) 60 | H3 H 0.1486(6) 0.4031(8) -0.0232(6) 61 | H4 H -0.0339(7) -0.2986(9) 0.3387(7) 62 | C1B C -0.0860(3) -0.0174(4) -0.3268(3) 63 | C2B C -0.1150(2) -0.1593(4) -0.2194(2) 64 | C3B C -0.04860(19) -0.1030(3) -0.0362(2) 65 | C4B C -0.0757(2) -0.2471(4) 0.0777(3) 66 | C5B C 0.0106(2) 0.1877(4) -0.2544(3) 67 | H1B H -0.1372(7) -0.0632(10) -0.4651(6) 68 | H2B H -0.1891(6) -0.3174(9) -0.2726(6) 69 | H3B H -0.1486(6) -0.4031(8) 0.0232(6) 70 | H4B H 0.0339(7) 0.2986(9) -0.3387(7) 71 | 72 | #END 73 | -------------------------------------------------------------------------------- /naphthalene.gr: -------------------------------------------------------------------------------- 1 | [DEFAULT] 2 | 3 | version = pdfgetx3-1.0-r2007-20130131 4 | 5 | # input and output specifications 6 | dataformat = Qnm 7 | inputfile = Naphthalene_300K_sum4_12.chi 8 | backgroundfile = empty_capillary_RT_300K_sum_1_31.chi 9 | outputtype = gr 10 | 11 | # PDF calculation setup 12 | mode = xray 13 | wavelength = 0.1839 14 | composition = C 10 H 8 15 | bgscale = 1.3 16 | rpoly = 0.9 17 | qmaxinst = 24 18 | qmin = 0 19 | qmax = 19.5 20 | rmin = 0 21 | rmax = 30 22 | rstep = 0.01 23 | 24 | # End of config -------------------------------------------------------------- 25 | 26 | #### start data 27 | #S 1 28 | #L r($\AA$) G($\AA^{-2}$) 29 | 0 0 30 | 0.01 0.00309018 31 | 0.02 0.00605306 32 | 0.03 0.00877688 33 | 0.04 0.0111589 34 | 0.05 0.013109 35 | 0.06 0.0145531 36 | 0.07 0.0154359 37 | 0.08 0.0157226 38 | 0.09 0.0153425 39 | 0.1 0.0143678 40 | 0.11 0.0128374 41 | 0.12 0.0108089 42 | 0.13 0.00835865 43 | 0.14 0.00557824 44 | 0.15 0.00257173 45 | 0.16 -0.000548321 46 | 0.17 -0.00365333 47 | 0.18 -0.00661681 48 | 0.19 -0.00932735 49 | 0.2 -0.0116826 50 | 0.21 -0.0135927 51 | 0.22 -0.0149839 52 | 0.23 -0.0158006 53 | 0.24 -0.0160074 54 | 0.25 -0.015533 55 | 0.26 -0.014443 56 | 0.27 -0.0127756 57 | 0.28 -0.0105843 58 | 0.29 -0.00793999 59 | 0.3 -0.00492842 60 | 0.31 -0.0016469 61 | 0.32 0.00179908 62 | 0.33 0.00529452 63 | 0.34 0.00871494 64 | 0.35 0.0119542 65 | 0.36 0.014914 66 | 0.37 0.0175068 67 | 0.38 0.0196583 68 | 0.39 0.0213087 69 | 0.4 0.022415 70 | 0.41 0.0228997 71 | 0.42 0.0227981 72 | 0.43 0.0221266 73 | 0.44 0.0209085 74 | 0.45 0.0191786 75 | 0.46 0.0169806 76 | 0.47 0.014364 77 | 0.48 0.0113812 78 | 0.49 0.00806204 79 | 0.5 0.00448159 80 | 0.51 0.00068567 81 | 0.52 -0.00329288 82 | 0.53 -0.00743117 83 | 0.54 -0.011717 84 | 0.55 -0.016149 85 | 0.56 -0.0207358 86 | 0.57 -0.0255109 87 | 0.58 -0.0304894 88 | 0.59 -0.0356956 89 | 0.6 -0.0411558 90 | 0.61 -0.0468914 91 | 0.62 -0.0529149 92 | 0.63 -0.059226 93 | 0.64 -0.0658075 94 | 0.65 -0.072636 95 | 0.66 -0.0796265 96 | 0.67 -0.0866825 97 | 0.68 -0.0936859 98 | 0.69 -0.100492 99 | 0.7 -0.106933 100 | 0.71 -0.112818 101 | 0.72 -0.117939 102 | 0.73 -0.121981 103 | 0.74 -0.124749 104 | 0.75 -0.12604 105 | 0.76 -0.125644 106 | 0.77 -0.123367 107 | 0.78 -0.119047 108 | 0.79 -0.112557 109 | 0.8 -0.103817 110 | 0.81 -0.092628 111 | 0.82 -0.0791544 112 | 0.83 -0.0635623 113 | 0.84 -0.0460315 114 | 0.85 -0.0268102 115 | 0.86 -0.00621327 116 | 0.87 0.0153808 117 | 0.88 0.037536 118 | 0.89 0.059733 119 | 0.9 0.0813816 120 | 0.91 0.101925 121 | 0.92 0.120799 122 | 0.93 0.137443 123 | 0.94 0.151321 124 | 0.95 0.161935 125 | 0.96 0.168842 126 | 0.97 0.171361 127 | 0.98 0.169362 128 | 0.99 0.162805 129 | 1 0.151646 130 | 1.01 0.135961 131 | 1.02 0.115954 132 | 1.03 0.0919571 133 | 1.04 0.064428 134 | 1.05 0.033794 135 | 1.06 0.000955442 136 | 1.07 -0.0331811 137 | 1.08 -0.0677176 138 | 1.09 -0.101695 139 | 1.1 -0.134113 140 | 1.11 -0.163955 141 | 1.12 -0.190214 142 | 1.13 -0.21155 143 | 1.14 -0.227103 144 | 1.15 -0.236225 145 | 1.16 -0.238227 146 | 1.17 -0.232557 147 | 1.18 -0.218815 148 | 1.19 -0.196774 149 | 1.2 -0.166385 150 | 1.21 -0.127287 151 | 1.22 -0.0801091 152 | 1.23 -0.0257111 153 | 1.24 0.0351622 154 | 1.25 0.1016 155 | 1.26 0.172542 156 | 1.27 0.246799 157 | 1.28 0.32308 158 | 1.29 0.399966 159 | 1.3 0.475849 160 | 1.31 0.549283 161 | 1.32 0.618867 162 | 1.33 0.683254 163 | 1.34 0.741188 164 | 1.35 0.791529 165 | 1.36 0.833279 166 | 1.37 0.86501 167 | 1.38 0.886194 168 | 1.39 0.896823 169 | 1.4 0.896707 170 | 1.41 0.885872 171 | 1.42 0.864555 172 | 1.43 0.833196 173 | 1.44 0.792426 174 | 1.45 0.742623 175 | 1.46 0.68501 176 | 1.47 0.621073 177 | 1.48 0.55203 178 | 1.49 0.479163 179 | 1.5 0.40379 180 | 1.51 0.327235 181 | 1.52 0.250796 182 | 1.53 0.175855 183 | 1.54 0.103698 184 | 1.55 0.0352822 185 | 1.56 -0.0285008 186 | 1.57 -0.0869057 187 | 1.58 -0.139347 188 | 1.59 -0.185405 189 | 1.6 -0.224829 190 | 1.61 -0.25719 191 | 1.62 -0.282623 192 | 1.63 -0.301709 193 | 1.64 -0.314837 194 | 1.65 -0.322509 195 | 1.66 -0.325316 196 | 1.67 -0.323919 197 | 1.68 -0.319025 198 | 1.69 -0.311262 199 | 1.7 -0.301451 200 | 1.71 -0.290419 201 | 1.72 -0.27881 202 | 1.73 -0.267203 203 | 1.74 -0.256095 204 | 1.75 -0.245894 205 | 1.76 -0.23691 206 | 1.77 -0.229423 207 | 1.78 -0.223549 208 | 1.79 -0.2192 209 | 1.8 -0.216274 210 | 1.81 -0.214595 211 | 1.82 -0.213924 212 | 1.83 -0.213972 213 | 1.84 -0.214421 214 | 1.85 -0.214926 215 | 1.86 -0.215115 216 | 1.87 -0.214687 217 | 1.88 -0.21338 218 | 1.89 -0.210988 219 | 1.9 -0.207368 220 | 1.91 -0.20245 221 | 1.92 -0.196239 222 | 1.93 -0.188778 223 | 1.94 -0.180245 224 | 1.95 -0.17096 225 | 1.96 -0.161239 226 | 1.97 -0.151447 227 | 1.98 -0.141985 228 | 1.99 -0.133276 229 | 2 -0.125749 230 | 2.01 -0.119896 231 | 2.02 -0.116181 232 | 2.03 -0.114825 233 | 2.04 -0.116074 234 | 2.05 -0.120096 235 | 2.06 -0.12696 236 | 2.07 -0.136635 237 | 2.08 -0.14898 238 | 2.09 -0.163822 239 | 2.1 -0.180791 240 | 2.11 -0.199255 241 | 2.12 -0.218637 242 | 2.13 -0.238283 243 | 2.14 -0.257479 244 | 2.15 -0.275469 245 | 2.16 -0.291477 246 | 2.17 -0.304603 247 | 2.18 -0.313906 248 | 2.19 -0.318886 249 | 2.2 -0.318933 250 | 2.21 -0.313536 251 | 2.22 -0.302298 252 | 2.23 -0.284954 253 | 2.24 -0.261385 254 | 2.25 -0.231426 255 | 2.26 -0.195104 256 | 2.27 -0.153221 257 | 2.28 -0.106316 258 | 2.29 -0.0550701 259 | 2.3 -0.000295229 260 | 2.31 0.0570849 261 | 2.32 0.116054 262 | 2.33 0.175507 263 | 2.34 0.234151 264 | 2.35 0.290819 265 | 2.36 0.344386 266 | 2.37 0.393773 267 | 2.38 0.437975 268 | 2.39 0.476085 269 | 2.4 0.507315 270 | 2.41 0.530795 271 | 2.42 0.545646 272 | 2.43 0.552138 273 | 2.44 0.550173 274 | 2.45 0.539835 275 | 2.46 0.521383 276 | 2.47 0.495251 277 | 2.48 0.462034 278 | 2.49 0.422333 279 | 2.5 0.376865 280 | 2.51 0.327086 281 | 2.52 0.274069 282 | 2.53 0.218932 283 | 2.54 0.162816 284 | 2.55 0.106855 285 | 2.56 0.0521518 286 | 2.57 -0.00017074 287 | 2.58 -0.0488768 288 | 2.59 -0.0933241 289 | 2.6 -0.132807 290 | 2.61 -0.16676 291 | 2.62 -0.194765 292 | 2.63 -0.216562 293 | 2.64 -0.232045 294 | 2.65 -0.241138 295 | 2.66 -0.243728 296 | 2.67 -0.240679 297 | 2.68 -0.232483 298 | 2.69 -0.21974 299 | 2.7 -0.203135 300 | 2.71 -0.18342 301 | 2.72 -0.161391 302 | 2.73 -0.137858 303 | 2.74 -0.11369 304 | 2.75 -0.0897922 305 | 2.76 -0.0669125 306 | 2.77 -0.0457382 307 | 2.78 -0.0268792 308 | 2.79 -0.0108562 309 | 2.8 0.00190928 310 | 2.81 0.0110401 311 | 2.82 0.0160631 312 | 2.83 0.0172102 313 | 2.84 0.0145161 314 | 2.85 0.00811409 315 | 2.86 -0.00177141 316 | 2.87 -0.0148362 317 | 2.88 -0.0307082 318 | 2.89 -0.0489867 319 | 2.9 -0.0692906 320 | 2.91 -0.0909265 321 | 2.92 -0.113393 322 | 2.93 -0.136197 323 | 2.94 -0.158866 324 | 2.95 -0.180959 325 | 2.96 -0.202077 326 | 2.97 -0.221854 327 | 2.98 -0.239849 328 | 2.99 -0.255969 329 | 3 -0.270063 330 | 3.01 -0.282041 331 | 3.02 -0.291877 332 | 3.03 -0.299597 333 | 3.04 -0.305281 334 | 3.05 -0.309038 335 | 3.06 -0.310906 336 | 3.07 -0.311253 337 | 3.08 -0.310291 338 | 3.09 -0.308246 339 | 3.1 -0.305342 340 | 3.11 -0.301798 341 | 3.12 -0.297821 342 | 3.13 -0.293602 343 | 3.14 -0.289313 344 | 3.15 -0.285109 345 | 3.16 -0.281095 346 | 3.17 -0.277348 347 | 3.18 -0.273917 348 | 3.19 -0.270825 349 | 3.2 -0.26807 350 | 3.21 -0.265633 351 | 3.22 -0.263494 352 | 3.23 -0.261571 353 | 3.24 -0.259806 354 | 3.25 -0.258137 355 | 3.26 -0.256502 356 | 3.27 -0.254848 357 | 3.28 -0.253127 358 | 3.29 -0.251302 359 | 3.3 -0.249334 360 | 3.31 -0.247221 361 | 3.32 -0.244967 362 | 3.33 -0.24258 363 | 3.34 -0.240082 364 | 3.35 -0.237497 365 | 3.36 -0.234853 366 | 3.37 -0.232177 367 | 3.38 -0.229493 368 | 3.39 -0.226817 369 | 3.4 -0.22415 370 | 3.41 -0.22148 371 | 3.42 -0.218778 372 | 3.43 -0.215997 373 | 3.44 -0.213071 374 | 3.45 -0.209918 375 | 3.46 -0.206394 376 | 3.47 -0.202401 377 | 3.48 -0.197811 378 | 3.49 -0.192484 379 | 3.5 -0.186279 380 | 3.51 -0.179057 381 | 3.52 -0.170685 382 | 3.53 -0.161042 383 | 3.54 -0.14989 384 | 3.55 -0.137268 385 | 3.56 -0.123141 386 | 3.57 -0.107498 387 | 3.58 -0.0903644 388 | 3.59 -0.0718049 389 | 3.6 -0.0519229 390 | 3.61 -0.0308619 391 | 3.62 -0.00873226 392 | 3.63 0.0141387 393 | 3.64 0.0374854 394 | 3.65 0.0610233 395 | 3.66 0.084447 396 | 3.67 0.107437 397 | 3.68 0.129667 398 | 3.69 0.150812 399 | 3.7 0.170401 400 | 3.71 0.188222 401 | 3.72 0.20402 402 | 3.73 0.217559 403 | 3.74 0.228645 404 | 3.75 0.237126 405 | 3.76 0.2429 406 | 3.77 0.245918 407 | 3.78 0.245951 408 | 3.79 0.243279 409 | 3.8 0.238064 410 | 3.81 0.230484 411 | 3.82 0.220763 412 | 3.83 0.209168 413 | 3.84 0.196001 414 | 3.85 0.181594 415 | 3.86 0.166254 416 | 3.87 0.150445 417 | 3.88 0.134548 418 | 3.89 0.118925 419 | 3.9 0.103923 420 | 3.91 0.0898658 421 | 3.92 0.0770495 422 | 3.93 0.0657329 423 | 3.94 0.0562898 424 | 3.95 0.0487903 425 | 3.96 0.0433158 426 | 3.97 0.0399277 427 | 3.98 0.038637 428 | 3.99 0.0394053 429 | 4 0.0421474 430 | 4.01 0.0467345 431 | 4.02 0.0531163 432 | 4.03 0.0609647 433 | 4.04 0.0700112 434 | 4.05 0.0800007 435 | 4.06 0.0906647 436 | 4.07 0.101729 437 | 4.08 0.11292 438 | 4.09 0.123969 439 | 4.1 0.134575 440 | 4.11 0.1445 441 | 4.12 0.15355 442 | 4.13 0.161544 443 | 4.14 0.168334 444 | 4.15 0.173805 445 | 4.16 0.177873 446 | 4.17 0.180488 447 | 4.18 0.181525 448 | 4.19 0.181076 449 | 4.2 0.179225 450 | 4.21 0.176047 451 | 4.22 0.171633 452 | 4.23 0.166096 453 | 4.24 0.159559 454 | 4.25 0.152157 455 | 4.26 0.143987 456 | 4.27 0.135237 457 | 4.28 0.126064 458 | 4.29 0.116601 459 | 4.3 0.106972 460 | 4.31 0.0972905 461 | 4.32 0.0876576 462 | 4.33 0.0781628 463 | 4.34 0.0689014 464 | 4.35 0.0599322 465 | 4.36 0.0512954 466 | 4.37 0.0430261 467 | 4.38 0.0351492 468 | 4.39 0.0276805 469 | 4.4 0.0206285 470 | 4.41 0.0139961 471 | 4.42 0.00781062 472 | 4.43 0.00205279 473 | 4.44 -0.00329492 474 | 4.45 -0.00823613 475 | 4.46 -0.0127728 476 | 4.47 -0.0169048 477 | 4.48 -0.0206289 478 | 4.49 -0.0239396 479 | 4.5 -0.0267999 480 | 4.51 -0.0292111 481 | 4.52 -0.0311749 482 | 4.53 -0.0326785 483 | 4.54 -0.0337093 484 | 4.55 -0.034256 485 | 4.56 -0.0343101 486 | 4.57 -0.0338663 487 | 4.58 -0.0328926 488 | 4.59 -0.0314082 489 | 4.6 -0.029443 490 | 4.61 -0.027015 491 | 4.62 -0.0241487 492 | 4.63 -0.0208749 493 | 4.64 -0.0172302 494 | 4.65 -0.0132569 495 | 4.66 -0.00898801 496 | 4.67 -0.00448705 497 | 4.68 0.000181298 498 | 4.69 0.00496182 499 | 4.7 0.00979923 500 | 4.71 0.0146394 501 | 4.72 0.0194304 502 | 4.73 0.0241237 503 | 4.74 0.0286644 504 | 4.75 0.0330115 505 | 4.76 0.0371391 506 | 4.77 0.0410211 507 | 4.78 0.0446378 508 | 4.79 0.0479755 509 | 4.8 0.0510264 510 | 4.81 0.0537879 511 | 4.82 0.0562464 512 | 4.83 0.0584127 513 | 4.84 0.0603089 514 | 4.85 0.0619462 515 | 4.86 0.0633367 516 | 4.87 0.0644922 517 | 4.88 0.0654237 518 | 4.89 0.0661402 519 | 4.9 0.0666373 520 | 4.91 0.0669202 521 | 4.92 0.066998 522 | 4.93 0.0668672 523 | 4.94 0.0665206 524 | 4.95 0.0659484 525 | 4.96 0.0651385 526 | 4.97 0.0640769 527 | 4.98 0.0627342 528 | 4.99 0.061094 529 | 5 0.0591557 530 | 5.01 0.0569073 531 | 5.02 0.0543399 532 | 5.03 0.0514484 533 | 5.04 0.0482322 534 | 5.05 0.0446958 535 | 5.06 0.0408348 536 | 5.07 0.0366676 537 | 5.08 0.0322332 538 | 5.09 0.0275605 539 | 5.1 0.0226838 540 | 5.11 0.0176423 541 | 5.12 0.0124791 542 | 5.13 0.0072403 543 | 5.14 0.00197543 544 | 5.15 -0.00325946 545 | 5.16 -0.00841431 546 | 5.17 -0.0134418 547 | 5.18 -0.0182974 548 | 5.19 -0.0229403 549 | 5.2 -0.0273344 550 | 5.21 -0.0314491 551 | 5.22 -0.0352458 552 | 5.23 -0.0387015 553 | 5.24 -0.0418238 554 | 5.25 -0.0446102 555 | 5.26 -0.0470648 556 | 5.27 -0.0491976 557 | 5.28 -0.0510245 558 | 5.29 -0.0525658 559 | 5.3 -0.0538363 560 | 5.31 -0.0548633 561 | 5.32 -0.0556912 562 | 5.33 -0.0563498 563 | 5.34 -0.0568685 564 | 5.35 -0.0572751 565 | 5.36 -0.0575949 566 | 5.37 -0.05785 567 | 5.38 -0.0580573 568 | 5.39 -0.058231 569 | 5.4 -0.0583816 570 | 5.41 -0.0585121 571 | 5.42 -0.0586207 572 | 5.43 -0.0587012 573 | 5.44 -0.0587433 574 | 5.45 -0.058733 575 | 5.46 -0.0586504 576 | 5.47 -0.0584718 577 | 5.48 -0.0581815 578 | 5.49 -0.057759 579 | 5.5 -0.0571842 580 | 5.51 -0.0564388 581 | 5.52 -0.0555061 582 | 5.53 -0.0543723 583 | 5.54 -0.0530191 584 | 5.55 -0.0514322 585 | 5.56 -0.0496229 586 | 5.57 -0.0475924 587 | 5.58 -0.0453457 588 | 5.59 -0.0428912 589 | 5.6 -0.0402402 590 | 5.61 -0.0374069 591 | 5.62 -0.0344029 592 | 5.63 -0.0312429 593 | 5.64 -0.0279571 594 | 5.65 -0.0245645 595 | 5.66 -0.021084 596 | 5.67 -0.0175336 597 | 5.68 -0.0139301 598 | 5.69 -0.0102885 599 | 5.7 -0.00662206 600 | 5.71 -0.00294275 601 | 5.72 0.000738627 602 | 5.73 0.00441462 603 | 5.74 0.00807924 604 | 5.75 0.0117276 605 | 5.76 0.0153555 606 | 5.77 0.0189591 607 | 5.78 0.0225334 608 | 5.79 0.0260714 609 | 5.8 0.029569 610 | 5.81 0.0330184 611 | 5.82 0.0364097 612 | 5.83 0.0397313 613 | 5.84 0.0429691 614 | 5.85 0.046107 615 | 5.86 0.0491235 616 | 5.87 0.0519896 617 | 5.88 0.0546933 618 | 5.89 0.0572129 619 | 5.9 0.059527 620 | 5.91 0.0616148 621 | 5.92 0.0634575 622 | 5.93 0.0650381 623 | 5.94 0.0663367 624 | 5.95 0.0673272 625 | 5.96 0.0680266 626 | 5.97 0.0684356 627 | 5.98 0.06856 628 | 5.99 0.0684111 629 | 6 0.0680055 630 | 6.01 0.0673651 631 | 6.02 0.0665129 632 | 6.03 0.0654728 633 | 6.04 0.0642961 634 | 6.05 0.0630198 635 | 6.06 0.0616821 636 | 6.07 0.0603214 637 | 6.08 0.0589748 638 | 6.09 0.0576771 639 | 6.1 0.0564617 640 | 6.11 0.0553644 641 | 6.12 0.054398 642 | 6.13 0.0535753 643 | 6.14 0.0529019 644 | 6.15 0.0523761 645 | 6.16 0.0519878 646 | 6.17 0.0517198 647 | 6.18 0.051548 648 | 6.19 0.0514408 649 | 6.2 0.0513518 650 | 6.21 0.051237 651 | 6.22 0.0510495 652 | 6.23 0.0507403 653 | 6.24 0.0502599 654 | 6.25 0.0495597 655 | 6.26 0.0485898 656 | 6.27 0.0472821 657 | 6.28 0.0456258 658 | 6.29 0.0435934 659 | 6.3 0.041166 660 | 6.31 0.0383336 661 | 6.32 0.0350957 662 | 6.33 0.0314619 663 | 6.34 0.0274479 664 | 6.35 0.0230593 665 | 6.36 0.0183696 666 | 6.37 0.0134265 667 | 6.38 0.00828461 668 | 6.39 0.00300359 669 | 6.4 -0.00235311 670 | 6.41 -0.00772002 671 | 6.42 -0.0130304 672 | 6.43 -0.0182034 673 | 6.44 -0.0231853 674 | 6.45 -0.0279214 675 | 6.46 -0.0323634 676 | 6.47 -0.0364713 677 | 6.48 -0.0402137 678 | 6.49 -0.0435689 679 | 6.5 -0.0465228 680 | 6.51 -0.0490395 681 | 6.52 -0.0511675 682 | 6.53 -0.0529266 683 | 6.54 -0.0543453 684 | 6.55 -0.0554593 685 | 6.56 -0.0563103 686 | 6.57 -0.0569444 687 | 6.58 -0.0574104 688 | 6.59 -0.0577527 689 | 6.6 -0.0580359 690 | 6.61 -0.058307 691 | 6.62 -0.0586085 692 | 6.63 -0.0589777 693 | 6.64 -0.0594451 694 | 6.65 -0.0600339 695 | 6.66 -0.0607589 696 | 6.67 -0.0616402 697 | 6.68 -0.0626595 698 | 6.69 -0.0638039 699 | 6.7 -0.065053 700 | 6.71 -0.0663793 701 | 6.72 -0.0677495 702 | 6.73 -0.069126 703 | 6.74 -0.0704679 704 | 6.75 -0.071721 705 | 6.76 -0.0728471 706 | 6.77 -0.0738063 707 | 6.78 -0.0745619 708 | 6.79 -0.0750822 709 | 6.8 -0.0753414 710 | 6.81 -0.0753209 711 | 6.82 -0.0750098 712 | 6.83 -0.0743777 713 | 6.84 -0.0734593 714 | 6.85 -0.0722719 715 | 6.86 -0.0708391 716 | 6.87 -0.069192 717 | 6.88 -0.0673674 718 | 6.89 -0.0654071 719 | 6.9 -0.0633566 720 | 6.91 -0.0612639 721 | 6.92 -0.0591849 722 | 6.93 -0.0571664 723 | 6.94 -0.0552519 724 | 6.95 -0.0534807 725 | 6.96 -0.0518864 726 | 6.97 -0.050496 727 | 6.98 -0.049329 728 | 6.99 -0.0484185 729 | 7 -0.0477468 730 | 7.01 -0.0473043 731 | 7.02 -0.0470752 732 | 7.03 -0.0470364 733 | 7.04 -0.047158 734 | 7.05 -0.0474045 735 | 7.06 -0.047736 736 | 7.07 -0.0481096 737 | 7.08 -0.0484734 738 | 7.09 -0.0487833 739 | 7.1 -0.0489974 740 | 7.11 -0.0490773 741 | 7.12 -0.0489896 742 | 7.13 -0.0487065 743 | 7.14 -0.0482075 744 | 7.15 -0.0474593 745 | 7.16 -0.0464748 746 | 7.17 -0.0452624 747 | 7.18 -0.0438361 748 | 7.19 -0.0422169 749 | 7.2 -0.0404335 750 | 7.21 -0.0385202 751 | 7.22 -0.0365164 752 | 7.23 -0.0344651 753 | 7.24 -0.0324192 754 | 7.25 -0.0304252 755 | 7.26 -0.0285276 756 | 7.27 -0.026768 757 | 7.28 -0.0251842 758 | 7.29 -0.0238082 759 | 7.3 -0.0226656 760 | 7.31 -0.0217964 761 | 7.32 -0.0211943 762 | 7.33 -0.0208547 763 | 7.34 -0.020769 764 | 7.35 -0.0209206 765 | 7.36 -0.0212851 766 | 7.37 -0.0218313 767 | 7.38 -0.0225223 768 | 7.39 -0.0233208 769 | 7.4 -0.0241709 770 | 7.41 -0.0250235 771 | 7.42 -0.0258316 772 | 7.43 -0.0265498 773 | 7.44 -0.0271357 774 | 7.45 -0.0275512 775 | 7.46 -0.0277637 776 | 7.47 -0.0277282 777 | 7.48 -0.0274378 778 | 7.49 -0.026889 779 | 7.5 -0.0260816 780 | 7.51 -0.0250235 781 | 7.52 -0.0237304 782 | 7.53 -0.0222255 783 | 7.54 -0.0205385 784 | 7.55 -0.018697 785 | 7.56 -0.0167528 786 | 7.57 -0.0147528 787 | 7.58 -0.0127418 788 | 7.59 -0.0107644 789 | 7.6 -0.00886362 790 | 7.61 -0.00707949 791 | 7.62 -0.00544793 792 | 7.63 -0.00401449 793 | 7.64 -0.00279684 794 | 7.65 -0.0018052 795 | 7.66 -0.00104727 796 | 7.67 -0.000522886 797 | 7.68 -0.000224101 798 | 7.69 -0.000135444 799 | 7.7 -0.000234451 800 | 7.71 -0.000501039 801 | 7.72 -0.000890301 802 | 7.73 -0.00135846 803 | 7.74 -0.00186374 804 | 7.75 -0.00236299 805 | 7.76 -0.00281303 806 | 7.77 -0.00317193 807 | 7.78 -0.00340032 808 | 7.79 -0.00344916 809 | 7.8 -0.0032906 810 | 7.81 -0.00290639 811 | 7.82 -0.00227925 812 | 7.83 -0.00139883 813 | 7.84 -0.000261881 814 | 7.85 0.00112769 815 | 7.86 0.00275906 816 | 7.87 0.00462792 817 | 7.88 0.00670067 818 | 7.89 0.00894006 819 | 7.9 0.0113126 820 | 7.91 0.0137819 821 | 7.92 0.0163095 822 | 7.93 0.0188564 823 | 7.94 0.0213837 824 | 7.95 0.0238481 825 | 7.96 0.0262121 826 | 7.97 0.0284471 827 | 7.98 0.0305261 828 | 7.99 0.032427 829 | 8 0.0341324 830 | 8.01 0.0356305 831 | 8.02 0.0369146 832 | 8.03 0.0379705 833 | 8.04 0.0388072 834 | 8.05 0.0394423 835 | 8.06 0.0398885 836 | 8.07 0.0401618 837 | 8.08 0.0402807 838 | 8.09 0.0402654 839 | 8.1 0.0401371 840 | 8.11 0.0399132 841 | 8.12 0.0396188 842 | 8.13 0.0392773 843 | 8.14 0.0389064 844 | 8.15 0.0385221 845 | 8.16 0.0381376 846 | 8.17 0.0377636 847 | 8.18 0.0374081 848 | 8.19 0.0370777 849 | 8.2 0.0367748 850 | 8.21 0.0364982 851 | 8.22 0.0362455 852 | 8.23 0.036013 853 | 8.24 0.0357956 854 | 8.25 0.0355873 855 | 8.26 0.0353818 856 | 8.27 0.0351722 857 | 8.28 0.0349515 858 | 8.29 0.0347148 859 | 8.3 0.0344573 860 | 8.31 0.0341756 861 | 8.32 0.033867 862 | 8.33 0.0335298 863 | 8.34 0.0331635 864 | 8.35 0.0327665 865 | 8.36 0.0323394 866 | 8.37 0.0318846 867 | 8.38 0.0314026 868 | 8.39 0.0308938 869 | 8.4 0.0303579 870 | 8.41 0.0297935 871 | 8.42 0.0291984 872 | 8.43 0.028567 873 | 8.44 0.0278934 874 | 8.45 0.027173 875 | 8.46 0.0263978 876 | 8.47 0.0255591 877 | 8.48 0.0246472 878 | 8.49 0.0236519 879 | 8.5 0.022563 880 | 8.51 0.0213653 881 | 8.52 0.0200474 882 | 8.53 0.0186074 883 | 8.54 0.017039 884 | 8.55 0.0153384 885 | 8.56 0.0135039 886 | 8.57 0.0115368 887 | 8.58 0.00944087 888 | 8.59 0.00721836 889 | 8.6 0.00487933 890 | 8.61 0.00244392 891 | 8.62 -7.20779e-05 892 | 8.63 -0.00265078 893 | 8.64 -0.00527267 894 | 8.65 -0.00791715 895 | 8.66 -0.0105632 896 | 8.67 -0.0131882 897 | 8.68 -0.0157692 898 | 8.69 -0.0182894 899 | 8.7 -0.0207334 900 | 8.71 -0.0230886 901 | 8.72 -0.0253456 902 | 8.73 -0.0274993 903 | 8.74 -0.0295482 904 | 8.75 -0.0314918 905 | 8.76 -0.0333366 906 | 8.77 -0.0351011 907 | 8.78 -0.0368009 908 | 8.79 -0.0384553 909 | 8.8 -0.0400855 910 | 8.81 -0.041715 911 | 8.82 -0.0433679 912 | 8.83 -0.0450711 913 | 8.84 -0.0468526 914 | 8.85 -0.04873 915 | 8.86 -0.0507213 916 | 8.87 -0.0528406 917 | 8.88 -0.0550973 918 | 8.89 -0.0574958 919 | 8.9 -0.0600346 920 | 8.91 -0.0627106 921 | 8.92 -0.0655116 922 | 8.93 -0.0684082 923 | 8.94 -0.0713738 924 | 8.95 -0.0743768 925 | 8.96 -0.0773813 926 | 8.97 -0.0803476 927 | 8.98 -0.0832336 928 | 8.99 -0.0859903 929 | 9 -0.0885627 930 | 9.01 -0.0909171 931 | 9.02 -0.0930137 932 | 9.03 -0.0948166 933 | 9.04 -0.0962944 934 | 9.05 -0.0974219 935 | 9.06 -0.0981804 936 | 9.07 -0.0985472 937 | 9.08 -0.0985037 938 | 9.09 -0.0980831 939 | 9.1 -0.0973001 940 | 9.11 -0.096177 941 | 9.12 -0.094743 942 | 9.13 -0.0930341 943 | 9.14 -0.0910916 944 | 9.15 -0.0889575 945 | 9.16 -0.0866804 946 | 9.17 -0.0843241 947 | 9.18 -0.0819396 948 | 9.19 -0.0795759 949 | 9.2 -0.0772796 950 | 9.21 -0.0750928 951 | 9.22 -0.0730524 952 | 9.23 -0.0711933 953 | 9.24 -0.0695507 954 | 9.25 -0.0681236 955 | 9.26 -0.0669165 956 | 9.27 -0.0659251 957 | 9.28 -0.0651369 958 | 9.29 -0.0645311 959 | 9.3 -0.0640797 960 | 9.31 -0.0637498 961 | 9.32 -0.0635005 962 | 9.33 -0.0632777 963 | 9.34 -0.0630337 964 | 9.35 -0.0627193 965 | 9.36 -0.0622861 966 | 9.37 -0.061687 967 | 9.38 -0.0608783 968 | 9.39 -0.059815 969 | 9.4 -0.058443 970 | 9.41 -0.0567569 971 | 9.42 -0.0547387 972 | 9.43 -0.0523778 973 | 9.44 -0.049672 974 | 9.45 -0.0466269 975 | 9.46 -0.043256 976 | 9.47 -0.0395753 977 | 9.48 -0.0355975 978 | 9.49 -0.0313817 979 | 9.5 -0.0269662 980 | 9.51 -0.0223923 981 | 9.52 -0.0177029 982 | 9.53 -0.0129415 983 | 9.54 -0.00815034 984 | 9.55 -0.00337042 985 | 9.56 0.00135469 986 | 9.57 0.00599544 987 | 9.58 0.0105264 988 | 9.59 0.0149283 989 | 9.6 0.0191887 990 | 9.61 0.0233016 991 | 9.62 0.0272682 992 | 9.63 0.0310944 993 | 9.64 0.0347866 994 | 9.65 0.0383769 995 | 9.66 0.0418899 996 | 9.67 0.0453532 997 | 9.68 0.0487967 998 | 9.69 0.0522512 999 | 9.7 0.055747 1000 | 9.71 0.0593141 1001 | 9.72 0.0629888 1002 | 9.73 0.066786 1003 | 9.74 0.0707222 1004 | 9.75 0.0748085 1005 | 9.76 0.0790498 1006 | 9.77 0.0834446 1007 | 9.78 0.0879848 1008 | 9.79 0.0926568 1009 | 9.8 0.0974464 1010 | 9.81 0.102314 1011 | 9.82 0.107229 1012 | 9.83 0.112153 1013 | 9.84 0.117049 1014 | 9.85 0.121876 1015 | 9.86 0.126593 1016 | 9.87 0.131159 1017 | 9.88 0.135515 1018 | 9.89 0.139641 1019 | 9.9 0.143507 1020 | 9.91 0.147088 1021 | 9.92 0.150363 1022 | 9.93 0.153319 1023 | 9.94 0.155948 1024 | 9.95 0.15825 1025 | 9.96 0.160199 1026 | 9.97 0.16184 1027 | 9.98 0.163192 1028 | 9.99 0.164276 1029 | 10 0.16512 1030 | 10.01 0.165752 1031 | 10.02 0.166202 1032 | 10.03 0.166503 1033 | 10.04 0.166674 1034 | 10.05 0.16676 1035 | 10.06 0.166785 1036 | 10.07 0.166772 1037 | 10.08 0.166737 1038 | 10.09 0.166693 1039 | 10.1 0.166646 1040 | 10.11 0.166598 1041 | 10.12 0.166542 1042 | 10.13 0.166468 1043 | 10.14 0.16636 1044 | 10.15 0.166196 1045 | 10.16 0.165952 1046 | 10.17 0.165602 1047 | 10.18 0.165118 1048 | 10.19 0.164469 1049 | 10.2 0.163605 1050 | 10.21 0.162516 1051 | 10.22 0.161176 1052 | 10.23 0.159566 1053 | 10.24 0.15767 1054 | 10.25 0.155475 1055 | 10.26 0.152977 1056 | 10.27 0.150176 1057 | 10.28 0.147052 1058 | 10.29 0.143645 1059 | 10.3 0.139979 1060 | 10.31 0.136078 1061 | 10.32 0.131973 1062 | 10.33 0.127697 1063 | 10.34 0.123289 1064 | 10.35 0.118787 1065 | 10.36 0.114231 1066 | 10.37 0.10967 1067 | 10.38 0.105143 1068 | 10.39 0.100687 1069 | 10.4 0.0963353 1070 | 10.41 0.0921172 1071 | 10.42 0.0880572 1072 | 10.43 0.0841745 1073 | 10.44 0.0804998 1074 | 10.45 0.0770252 1075 | 10.46 0.0737483 1076 | 10.47 0.0706627 1077 | 10.48 0.0677567 1078 | 10.49 0.0650137 1079 | 10.5 0.0624125 1080 | 10.51 0.0599286 1081 | 10.52 0.05754 1082 | 10.53 0.0552084 1083 | 10.54 0.0529029 1084 | 10.55 0.0505946 1085 | 10.56 0.0482561 1086 | 10.57 0.0458624 1087 | 10.58 0.0433919 1088 | 10.59 0.040827 1089 | 10.6 0.0381451 1090 | 10.61 0.0353457 1091 | 10.62 0.0324293 1092 | 10.63 0.0294004 1093 | 10.64 0.0262687 1094 | 10.65 0.0230492 1095 | 10.66 0.0197616 1096 | 10.67 0.0164299 1097 | 10.68 0.0130828 1098 | 10.69 0.00975525 1099 | 10.7 0.00648017 1100 | 10.71 0.00329117 1101 | 10.72 0.000221792 1102 | 10.73 -0.00269536 1103 | 10.74 -0.00542949 1104 | 10.75 -0.00795244 1105 | 10.76 -0.0102192 1106 | 10.77 -0.0122209 1107 | 10.78 -0.0139477 1108 | 10.79 -0.0153891 1109 | 10.8 -0.0165403 1110 | 10.81 -0.0174013 1111 | 10.82 -0.0179775 1112 | 10.83 -0.018279 1113 | 10.84 -0.0183024 1114 | 10.85 -0.0180828 1115 | 10.86 -0.0176497 1116 | 10.87 -0.017029 1117 | 10.88 -0.0162488 1118 | 10.89 -0.0153383 1119 | 10.9 -0.0143275 1120 | 10.91 -0.013246 1121 | 10.92 -0.0121214 1122 | 10.93 -0.0109853 1123 | 10.94 -0.00986285 1124 | 10.95 -0.00877537 1125 | 10.96 -0.00774075 1126 | 10.97 -0.0067733 1127 | 10.98 -0.00588351 1128 | 10.99 -0.00507796 1129 | 11 -0.00436548 1130 | 11.01 -0.00374058 1131 | 11.02 -0.00319538 1132 | 11.03 -0.00272135 1133 | 11.04 -0.00230728 1134 | 11.05 -0.00193973 1135 | 11.06 -0.00160356 1136 | 11.07 -0.00128248 1137 | 11.08 -0.000958266 1138 | 11.09 -0.000612225 1139 | 11.1 -0.000228321 1140 | 11.11 0.000208419 1141 | 11.12 0.000711331 1142 | 11.13 0.00129171 1143 | 11.14 0.0019585 1144 | 11.15 0.00271797 1145 | 11.16 0.00358004 1146 | 11.17 0.00454163 1147 | 11.18 0.00559637 1148 | 11.19 0.00673823 1149 | 11.2 0.00795842 1150 | 11.21 0.00924564 1151 | 11.22 0.0105863 1152 | 11.23 0.0119648 1153 | 11.24 0.0133643 1154 | 11.25 0.0147634 1155 | 11.26 0.0161423 1156 | 11.27 0.0174815 1157 | 11.28 0.0187617 1158 | 11.29 0.0199641 1159 | 11.3 0.021071 1160 | 11.31 0.022066 1161 | 11.32 0.0229254 1162 | 11.33 0.0236383 1163 | 11.34 0.0241993 1164 | 11.35 0.0246004 1165 | 11.36 0.0248365 1166 | 11.37 0.0249045 1167 | 11.38 0.0248043 1168 | 11.39 0.0245379 1169 | 11.4 0.0241007 1170 | 11.41 0.0235038 1171 | 11.42 0.0227629 1172 | 11.43 0.0218889 1173 | 11.44 0.0208945 1174 | 11.45 0.0197931 1175 | 11.46 0.0185993 1176 | 11.47 0.0173281 1177 | 11.48 0.0159921 1178 | 11.49 0.014609 1179 | 11.5 0.0131959 1180 | 11.51 0.0117662 1181 | 11.52 0.0103324 1182 | 11.53 0.00890534 1183 | 11.54 0.00749445 1184 | 11.55 0.00610716 1185 | 11.56 0.00475073 1186 | 11.57 0.00342838 1187 | 11.58 0.00213944 1188 | 11.59 0.000882384 1189 | 11.6 -0.000346447 1190 | 11.61 -0.00155276 1191 | 11.62 -0.00274417 1192 | 11.63 -0.00393001 1193 | 11.64 -0.00512209 1194 | 11.65 -0.00633421 1195 | 11.66 -0.00757928 1196 | 11.67 -0.00887108 1197 | 11.68 -0.0102236 1198 | 11.69 -0.0116506 1199 | 11.7 -0.0131654 1200 | 11.71 -0.0147806 1201 | 11.72 -0.0165133 1202 | 11.73 -0.0183746 1203 | 11.74 -0.020366 1204 | 11.75 -0.0224931 1205 | 11.76 -0.0247586 1206 | 11.77 -0.0271631 1207 | 11.78 -0.0297044 1208 | 11.79 -0.0323778 1209 | 11.8 -0.0351811 1210 | 11.81 -0.0381032 1211 | 11.82 -0.0411245 1212 | 11.83 -0.0442297 1213 | 11.84 -0.0474014 1214 | 11.85 -0.0506207 1215 | 11.86 -0.0538671 1216 | 11.87 -0.0571191 1217 | 11.88 -0.0603529 1218 | 11.89 -0.0635429 1219 | 11.9 -0.066668 1220 | 11.91 -0.0697069 1221 | 11.92 -0.0726392 1222 | 11.93 -0.0754462 1223 | 11.94 -0.0781106 1224 | 11.95 -0.0806174 1225 | 11.96 -0.082946 1226 | 11.97 -0.0850825 1227 | 11.98 -0.0870296 1228 | 11.99 -0.088783 1229 | 12 -0.0903409 1230 | 12.01 -0.0917044 1231 | 12.02 -0.092877 1232 | 12.03 -0.0938644 1233 | 12.04 -0.0946678 1234 | 12.05 -0.0952954 1235 | 12.06 -0.0957693 1236 | 12.07 -0.0961024 1237 | 12.08 -0.0963084 1238 | 12.09 -0.0964013 1239 | 12.1 -0.0963953 1240 | 12.11 -0.0963044 1241 | 12.12 -0.0961398 1242 | 12.13 -0.0959138 1243 | 12.14 -0.0956418 1244 | 12.15 -0.0953334 1245 | 12.16 -0.0949965 1246 | 12.17 -0.0946373 1247 | 12.18 -0.0942602 1248 | 12.19 -0.0938677 1249 | 12.2 -0.09346 1250 | 12.21 -0.0930351 1251 | 12.22 -0.0925909 1252 | 12.23 -0.0921229 1253 | 12.24 -0.091625 1254 | 12.25 -0.0910905 1255 | 12.26 -0.0905115 1256 | 12.27 -0.0898796 1257 | 12.28 -0.0891839 1258 | 12.29 -0.0884121 1259 | 12.3 -0.0875601 1260 | 12.31 -0.0866198 1261 | 12.32 -0.0855842 1262 | 12.33 -0.0844469 1263 | 12.34 -0.0832029 1264 | 12.35 -0.0818484 1265 | 12.36 -0.0803775 1266 | 12.37 -0.0787853 1267 | 12.38 -0.0770808 1268 | 12.39 -0.0752669 1269 | 12.4 -0.0733483 1270 | 12.41 -0.0713315 1271 | 12.42 -0.0692243 1272 | 12.43 -0.0670366 1273 | 12.44 -0.0647778 1274 | 12.45 -0.0624598 1275 | 12.46 -0.0601017 1276 | 12.47 -0.0577188 1277 | 12.48 -0.0553275 1278 | 12.49 -0.0529451 1279 | 12.5 -0.0505893 1280 | 12.51 -0.0482785 1281 | 12.52 -0.0460334 1282 | 12.53 -0.0438787 1283 | 12.54 -0.0418281 1284 | 12.55 -0.0398996 1285 | 12.56 -0.0381104 1286 | 12.57 -0.0364771 1287 | 12.58 -0.0350152 1288 | 12.59 -0.0337387 1289 | 12.6 -0.0326653 1290 | 12.61 -0.0318179 1291 | 12.62 -0.0311897 1292 | 12.63 -0.0307873 1293 | 12.64 -0.0306148 1294 | 12.65 -0.0306739 1295 | 12.66 -0.0309641 1296 | 12.67 -0.0314823 1297 | 12.68 -0.0322274 1298 | 12.69 -0.0332024 1299 | 12.7 -0.0343788 1300 | 12.71 -0.0357435 1301 | 12.72 -0.0372811 1302 | 12.73 -0.0389744 1303 | 12.74 -0.0408046 1304 | 12.75 -0.0427517 1305 | 12.76 -0.044796 1306 | 12.77 -0.046918 1307 | 12.78 -0.0490882 1308 | 12.79 -0.0512849 1309 | 12.8 -0.0534871 1310 | 12.81 -0.0556746 1311 | 12.82 -0.0578287 1312 | 12.83 -0.0599321 1313 | 12.84 -0.0619683 1314 | 12.85 -0.0639178 1315 | 12.86 -0.0657764 1316 | 12.87 -0.0675364 1317 | 12.88 -0.0691929 1318 | 12.89 -0.0707436 1319 | 12.9 -0.0721886 1320 | 12.91 -0.0735302 1321 | 12.92 -0.074772 1322 | 12.93 -0.0759145 1323 | 12.94 -0.0769745 1324 | 12.95 -0.0779615 1325 | 12.96 -0.0788856 1326 | 12.97 -0.0797572 1327 | 12.98 -0.0805865 1328 | 12.99 -0.0813833 1329 | 13 -0.0821562 1330 | 13.01 -0.0829119 1331 | 13.02 -0.0836578 1332 | 13.03 -0.0843973 1333 | 13.04 -0.0851316 1334 | 13.05 -0.0858598 1335 | 13.06 -0.0865785 1336 | 13.07 -0.0872821 1337 | 13.08 -0.0879625 1338 | 13.09 -0.0886062 1339 | 13.1 -0.0892034 1340 | 13.11 -0.0897411 1341 | 13.12 -0.0902051 1342 | 13.13 -0.0905808 1343 | 13.14 -0.0908535 1344 | 13.15 -0.0910088 1345 | 13.16 -0.0910321 1346 | 13.17 -0.0908977 1347 | 13.18 -0.0906077 1348 | 13.19 -0.0901537 1349 | 13.2 -0.0895298 1350 | 13.21 -0.0887325 1351 | 13.22 -0.087761 1352 | 13.23 -0.0866169 1353 | 13.24 -0.0853041 1354 | 13.25 -0.0838155 1355 | 13.26 -0.0821769 1356 | 13.27 -0.0803995 1357 | 13.28 -0.0784967 1358 | 13.29 -0.0764824 1359 | 13.3 -0.0743717 1360 | 13.31 -0.0721796 1361 | 13.32 -0.0699209 1362 | 13.33 -0.0676062 1363 | 13.34 -0.0652545 1364 | 13.35 -0.0628771 1365 | 13.36 -0.0604834 1366 | 13.37 -0.0580805 1367 | 13.38 -0.0556736 1368 | 13.39 -0.0532654 1369 | 13.4 -0.0508563 1370 | 13.41 -0.0484442 1371 | 13.42 -0.046025 1372 | 13.43 -0.0435932 1373 | 13.44 -0.041142 1374 | 13.45 -0.0386641 1375 | 13.46 -0.0361517 1376 | 13.47 -0.0335975 1377 | 13.48 -0.0309949 1378 | 13.49 -0.028333 1379 | 13.5 -0.0256133 1380 | 13.51 -0.0228353 1381 | 13.52 -0.0200008 1382 | 13.53 -0.0171146 1383 | 13.54 -0.0141845 1384 | 13.55 -0.0112214 1385 | 13.56 -0.0082392 1386 | 13.57 -0.00525628 1387 | 13.58 -0.0022943 1388 | 13.59 0.000624711 1389 | 13.6 0.00347716 1390 | 13.61 0.00623844 1391 | 13.62 0.0088836 1392 | 13.63 0.011388 1393 | 13.64 0.013728 1394 | 13.65 0.0158626 1395 | 13.66 0.0177867 1396 | 13.67 0.0194862 1397 | 13.68 0.0209489 1398 | 13.69 0.0221669 1399 | 13.7 0.0231367 1400 | 13.71 0.0238595 1401 | 13.72 0.024341 1402 | 13.73 0.0245724 1403 | 13.74 0.0245891 1404 | 13.75 0.0244134 1405 | 13.76 0.0240685 1406 | 13.77 0.0235806 1407 | 13.78 0.0229782 1408 | 13.79 0.0222909 1409 | 13.8 0.0215488 1410 | 13.81 0.0207822 1411 | 13.82 0.0200241 1412 | 13.83 0.0193005 1413 | 13.84 0.0186346 1414 | 13.85 0.0180455 1415 | 13.86 0.0175485 1416 | 13.87 0.0171539 1417 | 13.88 0.0168672 1418 | 13.89 0.0166976 1419 | 13.9 0.0166318 1420 | 13.91 0.0166574 1421 | 13.92 0.0167595 1422 | 13.93 0.0169192 1423 | 13.94 0.0171145 1424 | 13.95 0.0173209 1425 | 13.96 0.0175122 1426 | 13.97 0.017656 1427 | 13.98 0.0177262 1428 | 13.99 0.0176985 1429 | 14 0.0175507 1430 | 14.01 0.0172635 1431 | 14.02 0.0168215 1432 | 14.03 0.0162141 1433 | 14.04 0.0154354 1434 | 14.05 0.0144718 1435 | 14.06 0.0133404 1436 | 14.07 0.0120566 1437 | 14.08 0.0106377 1438 | 14.09 0.00910582 1439 | 14.1 0.00748743 1440 | 14.11 0.00581251 1441 | 14.12 0.00411386 1442 | 14.13 0.00242979 1443 | 14.14 0.000798891 1444 | 14.15 -0.000744019 1445 | 14.16 -0.00216524 1446 | 14.17 -0.00343348 1447 | 14.18 -0.00452072 1448 | 14.19 -0.00540305 1449 | 14.2 -0.00606134 1450 | 14.21 -0.0064631 1451 | 14.22 -0.00661244 1452 | 14.23 -0.00651425 1453 | 14.24 -0.00617346 1454 | 14.25 -0.00560055 1455 | 14.26 -0.00481116 1456 | 14.27 -0.00382552 1457 | 14.28 -0.00266772 1458 | 14.29 -0.00135648 1459 | 14.3 6.88516e-05 1460 | 14.31 0.00157416 1461 | 14.32 0.00312935 1462 | 14.33 0.00470562 1463 | 14.34 0.00627644 1464 | 14.35 0.00781844 1465 | 14.36 0.00931223 1466 | 14.37 0.0107379 1467 | 14.38 0.0120883 1468 | 14.39 0.0133626 1469 | 14.4 0.0145638 1470 | 14.41 0.0157004 1471 | 14.42 0.0167862 1472 | 14.43 0.0178398 1473 | 14.44 0.018884 1474 | 14.45 0.0199482 1475 | 14.46 0.0210639 1476 | 14.47 0.0222609 1477 | 14.48 0.0235696 1478 | 14.49 0.0250195 1479 | 14.5 0.0266379 1480 | 14.51 0.0284493 1481 | 14.52 0.0304742 1482 | 14.53 0.0327438 1483 | 14.54 0.0352612 1484 | 14.55 0.0380212 1485 | 14.56 0.0410202 1486 | 14.57 0.044248 1487 | 14.58 0.0476882 1488 | 14.59 0.0513186 1489 | 14.6 0.0551115 1490 | 14.61 0.0590406 1491 | 14.62 0.0630613 1492 | 14.63 0.0671296 1493 | 14.64 0.0712046 1494 | 14.65 0.0752452 1495 | 14.66 0.0792109 1496 | 14.67 0.0830635 1497 | 14.68 0.0867676 1498 | 14.69 0.0902795 1499 | 14.7 0.0935745 1500 | 14.71 0.0966405 1501 | 14.72 0.0994646 1502 | 14.73 0.10204 1503 | 14.74 0.104368 1504 | 14.75 0.106453 1505 | 14.76 0.10831 1506 | 14.77 0.109945 1507 | 14.78 0.111388 1508 | 14.79 0.112675 1509 | 14.8 0.113837 1510 | 14.81 0.114905 1511 | 14.82 0.115911 1512 | 14.83 0.116887 1513 | 14.84 0.117862 1514 | 14.85 0.118863 1515 | 14.86 0.119916 1516 | 14.87 0.121034 1517 | 14.88 0.122227 1518 | 14.89 0.123499 1519 | 14.9 0.124848 1520 | 14.91 0.126263 1521 | 14.92 0.12773 1522 | 14.93 0.129226 1523 | 14.94 0.130722 1524 | 14.95 0.132184 1525 | 14.96 0.133577 1526 | 14.97 0.134862 1527 | 14.98 0.136003 1528 | 14.99 0.136961 1529 | 15 0.1377 1530 | 15.01 0.138171 1531 | 15.02 0.138342 1532 | 15.03 0.138202 1533 | 15.04 0.137734 1534 | 15.05 0.136926 1535 | 15.06 0.135776 1536 | 15.07 0.134287 1537 | 15.08 0.132469 1538 | 15.09 0.130328 1539 | 15.1 0.127894 1540 | 15.11 0.125213 1541 | 15.12 0.122325 1542 | 15.13 0.119271 1543 | 15.14 0.116097 1544 | 15.15 0.112849 1545 | 15.16 0.109576 1546 | 15.17 0.106327 1547 | 15.18 0.103152 1548 | 15.19 0.100091 1549 | 15.2 0.0971794 1550 | 15.21 0.0944471 1551 | 15.22 0.0919182 1552 | 15.23 0.0896098 1553 | 15.24 0.0875317 1554 | 15.25 0.0856965 1555 | 15.26 0.0841006 1556 | 15.27 0.0827177 1557 | 15.28 0.0815282 1558 | 15.29 0.0805072 1559 | 15.3 0.0796249 1560 | 15.31 0.0788481 1561 | 15.32 0.0781413 1562 | 15.33 0.077467 1563 | 15.34 0.0767834 1564 | 15.35 0.0760534 1565 | 15.36 0.0752441 1566 | 15.37 0.0743258 1567 | 15.38 0.0732736 1568 | 15.39 0.0720672 1569 | 15.4 0.0706925 1570 | 15.41 0.0691338 1571 | 15.42 0.067386 1572 | 15.43 0.0654651 1573 | 15.44 0.0633823 1574 | 15.45 0.061154 1575 | 15.46 0.0588016 1576 | 15.47 0.0563501 1577 | 15.48 0.0538275 1578 | 15.49 0.0512636 1579 | 15.5 0.0486934 1580 | 15.51 0.0461499 1581 | 15.52 0.0436627 1582 | 15.53 0.0412591 1583 | 15.54 0.0389632 1584 | 15.55 0.0367952 1585 | 15.56 0.034771 1586 | 15.57 0.0329069 1587 | 15.58 0.0312134 1588 | 15.59 0.0296795 1589 | 15.6 0.028299 1590 | 15.61 0.0270609 1591 | 15.62 0.0259498 1592 | 15.63 0.0249465 1593 | 15.64 0.0240287 1594 | 15.65 0.0231728 1595 | 15.66 0.0223508 1596 | 15.67 0.0215321 1597 | 15.68 0.0206909 1598 | 15.69 0.0198026 1599 | 15.7 0.0188449 1600 | 15.71 0.0177987 1601 | 15.72 0.0166482 1602 | 15.73 0.0153778 1603 | 15.74 0.013975 1604 | 15.75 0.0124461 1605 | 15.76 0.0107938 1606 | 15.77 0.00902476 1607 | 15.78 0.00714981 1608 | 15.79 0.00518308 1609 | 15.8 0.00314154 1610 | 15.81 0.00104339 1611 | 15.82 -0.00108985 1612 | 15.83 -0.0032332 1613 | 15.84 -0.00536586 1614 | 15.85 -0.00746818 1615 | 15.86 -0.00952238 1616 | 15.87 -0.0115132 1617 | 15.88 -0.0134284 1618 | 15.89 -0.0152568 1619 | 15.9 -0.0169891 1620 | 15.91 -0.0186314 1621 | 15.92 -0.0201875 1622 | 15.93 -0.021665 1623 | 15.94 -0.0230747 1624 | 15.95 -0.0244306 1625 | 15.96 -0.025749 1626 | 15.97 -0.027048 1627 | 15.98 -0.0283494 1628 | 15.99 -0.0296738 1629 | 16 -0.0310404 1630 | 16.01 -0.0324669 1631 | 16.02 -0.0339688 1632 | 16.03 -0.0355594 1633 | 16.04 -0.0372484 1634 | 16.05 -0.0390443 1635 | 16.06 -0.0409557 1636 | 16.07 -0.0429714 1637 | 16.08 -0.0450846 1638 | 16.09 -0.0472847 1639 | 16.1 -0.0495573 1640 | 16.11 -0.0518846 1641 | 16.12 -0.0542463 1642 | 16.13 -0.0566197 1643 | 16.14 -0.0589773 1644 | 16.15 -0.0612935 1645 | 16.16 -0.063544 1646 | 16.17 -0.0657052 1647 | 16.18 -0.0677552 1648 | 16.19 -0.0696746 1649 | 16.2 -0.0714468 1650 | 16.21 -0.0730561 1651 | 16.22 -0.074481 1652 | 16.23 -0.0757307 1653 | 16.24 -0.0768053 1654 | 16.25 -0.0777085 1655 | 16.26 -0.0784483 1656 | 16.27 -0.0790362 1657 | 16.28 -0.0794866 1658 | 16.29 -0.0798156 1659 | 16.3 -0.0800372 1660 | 16.31 -0.0801825 1661 | 16.32 -0.0802727 1662 | 16.33 -0.0803289 1663 | 16.34 -0.0803713 1664 | 16.35 -0.0804184 1665 | 16.36 -0.0804867 1666 | 16.37 -0.0805903 1667 | 16.38 -0.0807443 1668 | 16.39 -0.0809518 1669 | 16.4 -0.0812156 1670 | 16.41 -0.0815349 1671 | 16.42 -0.0819054 1672 | 16.43 -0.0823197 1673 | 16.44 -0.0827672 1674 | 16.45 -0.0832349 1675 | 16.46 -0.0837064 1676 | 16.47 -0.0841634 1677 | 16.48 -0.0845882 1678 | 16.49 -0.0849635 1679 | 16.5 -0.0852721 1680 | 16.51 -0.0854985 1681 | 16.52 -0.0856283 1682 | 16.53 -0.0856489 1683 | 16.54 -0.0855399 1684 | 16.55 -0.0853058 1685 | 16.56 -0.0849439 1686 | 16.57 -0.0844545 1687 | 16.58 -0.0838412 1688 | 16.59 -0.0831103 1689 | 16.6 -0.0822709 1690 | 16.61 -0.081334 1691 | 16.62 -0.0803067 1692 | 16.63 -0.0792129 1693 | 16.64 -0.0780685 1694 | 16.65 -0.0768892 1695 | 16.66 -0.0756908 1696 | 16.67 -0.0744881 1697 | 16.68 -0.0732946 1698 | 16.69 -0.0721222 1699 | 16.7 -0.0709845 1700 | 16.71 -0.0698863 1701 | 16.72 -0.0688323 1702 | 16.73 -0.0678244 1703 | 16.74 -0.0668623 1704 | 16.75 -0.0659436 1705 | 16.76 -0.0650636 1706 | 16.77 -0.064216 1707 | 16.78 -0.0633946 1708 | 16.79 -0.0625876 1709 | 16.8 -0.0617857 1710 | 16.81 -0.06098 1711 | 16.82 -0.0601616 1712 | 16.83 -0.0593231 1713 | 16.84 -0.0584578 1714 | 16.85 -0.0575609 1715 | 16.86 -0.056626 1716 | 16.87 -0.0556552 1717 | 16.88 -0.0546502 1718 | 16.89 -0.0536141 1719 | 16.9 -0.0525521 1720 | 16.91 -0.0514708 1721 | 16.92 -0.0503781 1722 | 16.93 -0.0492831 1723 | 16.94 -0.0481965 1724 | 16.95 -0.047128 1725 | 16.96 -0.0460867 1726 | 16.97 -0.0450805 1727 | 16.98 -0.0441161 1728 | 16.99 -0.0431987 1729 | 17 -0.0423315 1730 | 17.01 -0.0415152 1731 | 17.02 -0.0407529 1732 | 17.03 -0.040036 1733 | 17.04 -0.0393574 1734 | 17.05 -0.0387087 1735 | 17.06 -0.0380794 1736 | 17.07 -0.0374578 1737 | 17.08 -0.036831 1738 | 17.09 -0.0361857 1739 | 17.1 -0.0355048 1740 | 17.11 -0.034777 1741 | 17.12 -0.0339915 1742 | 17.13 -0.033139 1743 | 17.14 -0.0322125 1744 | 17.15 -0.0312076 1745 | 17.16 -0.0301232 1746 | 17.17 -0.0289611 1747 | 17.18 -0.0277213 1748 | 17.19 -0.0264192 1749 | 17.2 -0.0250686 1750 | 17.21 -0.0236851 1751 | 17.22 -0.0222869 1752 | 17.23 -0.0208944 1753 | 17.24 -0.019529 1754 | 17.25 -0.0182132 1755 | 17.26 -0.0169774 1756 | 17.27 -0.0158401 1757 | 17.28 -0.0148197 1758 | 17.29 -0.0139334 1759 | 17.3 -0.0131954 1760 | 17.31 -0.0126158 1761 | 17.32 -0.0122007 1762 | 17.33 -0.0119516 1763 | 17.34 -0.0118777 1764 | 17.35 -0.0119583 1765 | 17.36 -0.0121761 1766 | 17.37 -0.0125119 1767 | 17.38 -0.0129423 1768 | 17.39 -0.0134402 1769 | 17.4 -0.0139756 1770 | 17.41 -0.0145162 1771 | 17.42 -0.0150233 1772 | 17.43 -0.0154614 1773 | 17.44 -0.015798 1774 | 17.45 -0.0160021 1775 | 17.46 -0.0160453 1776 | 17.47 -0.015903 1777 | 17.48 -0.0155552 1778 | 17.49 -0.0149868 1779 | 17.5 -0.0141707 1780 | 17.51 -0.0131169 1781 | 17.52 -0.0118352 1782 | 17.53 -0.0103364 1783 | 17.54 -0.00863756 1784 | 17.55 -0.00676098 1785 | 17.56 -0.00473418 1786 | 17.57 -0.00258891 1787 | 17.58 -0.000356994 1788 | 17.59 0.00191554 1789 | 17.6 0.00418765 1790 | 17.61 0.00642036 1791 | 17.62 0.00857589 1792 | 17.63 0.0106188 1793 | 17.64 0.0125169 1794 | 17.65 0.0142424 1795 | 17.66 0.0157572 1796 | 17.67 0.0170523 1797 | 17.68 0.0181242 1798 | 17.69 0.0189705 1799 | 17.7 0.0195959 1800 | 17.71 0.0200114 1801 | 17.72 0.0202343 1802 | 17.73 0.0202881 1803 | 17.74 0.0201933 1804 | 17.75 0.0199926 1805 | 17.76 0.0197264 1806 | 17.77 0.0194332 1807 | 17.78 0.0191522 1808 | 17.79 0.018922 1809 | 17.8 0.01878 1810 | 17.81 0.0187607 1811 | 17.82 0.0189074 1812 | 17.83 0.0192432 1813 | 17.84 0.0197828 1814 | 17.85 0.0205397 1815 | 17.86 0.0215211 1816 | 17.87 0.0227278 1817 | 17.88 0.0241537 1818 | 17.89 0.0257867 1819 | 17.9 0.0276195 1820 | 17.91 0.0296194 1821 | 17.92 0.0317511 1822 | 17.93 0.0339823 1823 | 17.94 0.0362784 1824 | 17.95 0.0386036 1825 | 17.96 0.0409217 1826 | 17.97 0.0431976 1827 | 17.98 0.0453913 1828 | 17.99 0.0474713 1829 | 18 0.0494152 1830 | 18.01 0.0512023 1831 | 18.02 0.0528173 1832 | 18.03 0.0542505 1833 | 18.04 0.055498 1834 | 18.05 0.0565618 1835 | 18.06 0.0574399 1836 | 18.07 0.0581511 1837 | 18.08 0.0587212 1838 | 18.09 0.0591728 1839 | 18.1 0.0595315 1840 | 18.11 0.0598251 1841 | 18.12 0.0600824 1842 | 18.13 0.0603323 1843 | 18.14 0.0606057 1844 | 18.15 0.0609313 1845 | 18.16 0.0613306 1846 | 18.17 0.0618223 1847 | 18.18 0.0624209 1848 | 18.19 0.0631357 1849 | 18.2 0.063971 1850 | 18.21 0.0649258 1851 | 18.22 0.0659993 1852 | 18.23 0.0671764 1853 | 18.24 0.0684349 1854 | 18.25 0.0697535 1855 | 18.26 0.0711075 1856 | 18.27 0.0724699 1857 | 18.28 0.0738117 1858 | 18.29 0.0751036 1859 | 18.3 0.0763106 1860 | 18.31 0.0774018 1861 | 18.32 0.0783561 1862 | 18.33 0.0791512 1863 | 18.34 0.0797693 1864 | 18.35 0.0801964 1865 | 18.36 0.0804239 1866 | 18.37 0.080448 1867 | 18.38 0.0802602 1868 | 18.39 0.0798694 1869 | 18.4 0.0792981 1870 | 18.41 0.0785636 1871 | 18.42 0.0776868 1872 | 18.43 0.0766918 1873 | 18.44 0.0756054 1874 | 18.45 0.0744554 1875 | 18.46 0.0732704 1876 | 18.47 0.0720823 1877 | 18.48 0.0709195 1878 | 18.49 0.0698066 1879 | 18.5 0.0687649 1880 | 18.51 0.0678124 1881 | 18.52 0.0669628 1882 | 18.53 0.0662252 1883 | 18.54 0.0656094 1884 | 18.55 0.0651149 1885 | 18.56 0.0647292 1886 | 18.57 0.0644413 1887 | 18.58 0.0642364 1888 | 18.59 0.0640961 1889 | 18.6 0.0639991 1890 | 18.61 0.0639221 1891 | 18.62 0.063839 1892 | 18.63 0.0637211 1893 | 18.64 0.063544 1894 | 18.65 0.0632846 1895 | 18.66 0.0629217 1896 | 18.67 0.0624367 1897 | 18.68 0.0618145 1898 | 18.69 0.0610439 1899 | 18.7 0.0601108 1900 | 18.71 0.0590099 1901 | 18.72 0.0577525 1902 | 18.73 0.0563451 1903 | 18.74 0.0547981 1904 | 18.75 0.0531252 1905 | 18.76 0.0513432 1906 | 18.77 0.0494712 1907 | 18.78 0.0475282 1908 | 18.79 0.0455378 1909 | 18.8 0.0435258 1910 | 18.81 0.0415137 1911 | 18.82 0.0395214 1912 | 18.83 0.0375667 1913 | 18.84 0.0356652 1914 | 18.85 0.0338294 1915 | 18.86 0.0320715 1916 | 18.87 0.0303995 1917 | 18.88 0.0288098 1918 | 18.89 0.0273003 1919 | 18.9 0.0258653 1920 | 18.91 0.0244962 1921 | 18.92 0.023182 1922 | 18.93 0.0219094 1923 | 18.94 0.0206642 1924 | 18.95 0.0194293 1925 | 18.96 0.0181873 1926 | 18.97 0.0169234 1927 | 18.98 0.0156237 1928 | 18.99 0.0142762 1929 | 19 0.0128713 1930 | 19.01 0.0114022 1931 | 19.02 0.00986257 1932 | 19.03 0.00824977 1933 | 19.04 0.00657189 1934 | 19.05 0.00483569 1935 | 19.06 0.00305093 1936 | 19.07 0.00123014 1937 | 19.08 -0.000611769 1938 | 19.09 -0.00245806 1939 | 19.1 -0.00428964 1940 | 19.11 -0.00608413 1941 | 19.12 -0.0078239 1942 | 19.13 -0.00949089 1943 | 19.14 -0.0110684 1944 | 19.15 -0.0125415 1945 | 19.16 -0.0138978 1946 | 19.17 -0.0151276 1947 | 19.18 -0.0162208 1948 | 19.19 -0.0171678 1949 | 19.2 -0.0179796 1950 | 19.21 -0.0186605 1951 | 19.22 -0.0192182 1952 | 19.23 -0.0196631 1953 | 19.24 -0.0200084 1954 | 19.25 -0.0202691 1955 | 19.26 -0.0204607 1956 | 19.27 -0.0206001 1957 | 19.28 -0.02071 1958 | 19.29 -0.0208077 1959 | 19.3 -0.0209091 1960 | 19.31 -0.0210287 1961 | 19.32 -0.0211784 1962 | 19.33 -0.0213678 1963 | 19.34 -0.0216045 1964 | 19.35 -0.0218943 1965 | 19.36 -0.0222328 1966 | 19.37 -0.0226158 1967 | 19.38 -0.023036 1968 | 19.39 -0.0234832 1969 | 19.4 -0.0239449 1970 | 19.41 -0.0244068 1971 | 19.42 -0.0248522 1972 | 19.43 -0.0252607 1973 | 19.44 -0.0256172 1974 | 19.45 -0.025906 1975 | 19.46 -0.0261126 1976 | 19.47 -0.0262249 1977 | 19.48 -0.0262333 1978 | 19.49 -0.0261311 1979 | 19.5 -0.0259134 1980 | 19.51 -0.0255743 1981 | 19.52 -0.0251286 1982 | 19.53 -0.0245862 1983 | 19.54 -0.0239601 1984 | 19.55 -0.0232673 1985 | 19.56 -0.0225276 1986 | 19.57 -0.0217634 1987 | 19.58 -0.0209993 1988 | 19.59 -0.0202657 1989 | 19.6 -0.019588 1990 | 19.61 -0.0189918 1991 | 19.62 -0.0185012 1992 | 19.63 -0.0181383 1993 | 19.64 -0.0179224 1994 | 19.65 -0.0178692 1995 | 19.66 -0.0179931 1996 | 19.67 -0.0183154 1997 | 19.68 -0.0188224 1998 | 19.69 -0.0195108 1999 | 19.7 -0.0203727 2000 | 19.71 -0.0213954 2001 | 19.72 -0.0225618 2002 | 19.73 -0.0238511 2003 | 19.74 -0.0252398 2004 | 19.75 -0.0267036 2005 | 19.76 -0.0282053 2006 | 19.77 -0.0297151 2007 | 19.78 -0.0312033 2008 | 19.79 -0.0326412 2009 | 19.8 -0.034002 2010 | 19.81 -0.0352613 2011 | 19.82 -0.0363971 2012 | 19.83 -0.0373794 2013 | 19.84 -0.0382082 2014 | 19.85 -0.038877 2015 | 19.86 -0.0393843 2016 | 19.87 -0.0397338 2017 | 19.88 -0.0399339 2018 | 19.89 -0.039998 2019 | 19.9 -0.039943 2020 | 19.91 -0.0397839 2021 | 19.92 -0.0395563 2022 | 19.93 -0.0392872 2023 | 19.94 -0.0390046 2024 | 19.95 -0.0387368 2025 | 19.96 -0.0385116 2026 | 19.97 -0.0383553 2027 | 19.98 -0.0382922 2028 | 19.99 -0.0383558 2029 | 20 -0.0385528 2030 | 20.01 -0.0388951 2031 | 20.02 -0.0393897 2032 | 20.03 -0.0400386 2033 | 20.04 -0.0408389 2034 | 20.05 -0.0417823 2035 | 20.06 -0.042856 2036 | 20.07 -0.0440515 2037 | 20.08 -0.0453342 2038 | 20.09 -0.0466785 2039 | 20.1 -0.0480567 2040 | 20.11 -0.0494396 2041 | 20.12 -0.050797 2042 | 20.13 -0.0520989 2043 | 20.14 -0.0533164 2044 | 20.15 -0.0544087 2045 | 20.16 -0.0553606 2046 | 20.17 -0.0561518 2047 | 20.18 -0.0567656 2048 | 20.19 -0.05719 2049 | 20.2 -0.0574174 2050 | 20.21 -0.057445 2051 | 20.22 -0.0572749 2052 | 20.23 -0.0568965 2053 | 20.24 -0.0563402 2054 | 20.25 -0.0556224 2055 | 20.26 -0.0547624 2056 | 20.27 -0.0537817 2057 | 20.28 -0.052704 2058 | 20.29 -0.0515539 2059 | 20.3 -0.0503566 2060 | 20.31 -0.0491366 2061 | 20.32 -0.0479212 2062 | 20.33 -0.0467314 2063 | 20.34 -0.0455856 2064 | 20.35 -0.0444988 2065 | 20.36 -0.0434827 2066 | 20.37 -0.042545 2067 | 20.38 -0.0416895 2068 | 20.39 -0.0409232 2069 | 20.4 -0.0402342 2070 | 20.41 -0.0396136 2071 | 20.42 -0.0390496 2072 | 20.43 -0.0385282 2073 | 20.44 -0.0380331 2074 | 20.45 -0.0375468 2075 | 20.46 -0.0370508 2076 | 20.47 -0.0365227 2077 | 20.48 -0.0359452 2078 | 20.49 -0.0353028 2079 | 20.5 -0.0345813 2080 | 20.51 -0.0337692 2081 | 20.52 -0.0328579 2082 | 20.53 -0.0318423 2083 | 20.54 -0.0307206 2084 | 20.55 -0.029486 2085 | 20.56 -0.0281526 2086 | 20.57 -0.0267313 2087 | 20.58 -0.0252348 2088 | 20.59 -0.0236783 2089 | 20.6 -0.022079 2090 | 20.61 -0.0204562 2091 | 20.62 -0.0188296 2092 | 20.63 -0.0172229 2093 | 20.64 -0.015657 2094 | 20.65 -0.0141504 2095 | 20.66 -0.0127204 2096 | 20.67 -0.0113824 2097 | 20.68 -0.0101487 2098 | 20.69 -0.00902908 2099 | 20.7 -0.00802996 2100 | 20.71 -0.00716445 2101 | 20.72 -0.00642388 2102 | 20.73 -0.00580155 2103 | 20.74 -0.00529001 2104 | 20.75 -0.00487904 2105 | 20.76 -0.00455611 2106 | 20.77 -0.00430683 2107 | 20.78 -0.0041155 2108 | 20.79 -0.00396758 2109 | 20.8 -0.00384242 2110 | 20.81 -0.00372328 2111 | 20.82 -0.00359545 2112 | 20.83 -0.00344591 2113 | 20.84 -0.00326383 2114 | 20.85 -0.00304092 2115 | 20.86 -0.00277175 2116 | 20.87 -0.00245023 2117 | 20.88 -0.00208028 2118 | 20.89 -0.00166758 2119 | 20.9 -0.00121961 2120 | 20.91 -0.000746451 2121 | 20.92 -0.000260475 2122 | 20.93 0.000224122 2123 | 20.94 0.000691819 2124 | 20.95 0.00112262 2125 | 20.96 0.00149996 2126 | 20.97 0.00180894 2127 | 20.98 0.00203495 2128 | 20.99 0.00216514 2129 | 21 0.00218886 2130 | 21.01 0.00209815 2131 | 21.02 0.00188805 2132 | 21.03 0.00154828 2133 | 21.04 0.00108658 2134 | 21.05 0.00051228 2135 | 21.06 -0.000165358 2136 | 21.07 -0.000934016 2137 | 21.08 -0.00177863 2138 | 21.09 -0.00268183 2139 | 21.1 -0.0036244 2140 | 21.11 -0.00458569 2141 | 21.12 -0.00554147 2142 | 21.13 -0.00647027 2143 | 21.14 -0.00735197 2144 | 21.15 -0.00816791 2145 | 21.16 -0.00890148 2146 | 21.17 -0.00953863 2147 | 21.18 -0.0100683 2148 | 21.19 -0.0104749 2149 | 21.2 -0.0107585 2150 | 21.21 -0.0109236 2151 | 21.22 -0.0109746 2152 | 21.23 -0.0109198 2153 | 21.24 -0.0107706 2154 | 21.25 -0.0105418 2155 | 21.26 -0.0102506 2156 | 21.27 -0.00991479 2157 | 21.28 -0.00955903 2158 | 21.29 -0.00920635 2159 | 21.3 -0.00887824 2160 | 21.31 -0.00859538 2161 | 21.32 -0.008377 2162 | 21.33 -0.00824018 2163 | 21.34 -0.0081993 2164 | 21.35 -0.00827271 2165 | 21.36 -0.00846561 2166 | 21.37 -0.00877654 2167 | 21.38 -0.00920393 2168 | 21.39 -0.00974205 2169 | 21.4 -0.0103811 2170 | 21.41 -0.0111073 2171 | 21.42 -0.0119034 2172 | 21.43 -0.0127507 2173 | 21.44 -0.0136222 2174 | 21.45 -0.0144906 2175 | 21.46 -0.0153298 2176 | 21.47 -0.0161132 2177 | 21.48 -0.0168145 2178 | 21.49 -0.0174087 2179 | 21.5 -0.0178725 2180 | 21.51 -0.0181753 2181 | 21.52 -0.0182999 2182 | 21.53 -0.0182396 2183 | 21.54 -0.0179852 2184 | 21.55 -0.0175317 2185 | 21.56 -0.0168786 2186 | 21.57 -0.0160297 2187 | 21.58 -0.0149931 2188 | 21.59 -0.0137721 2189 | 21.6 -0.0123868 2190 | 21.61 -0.0108648 2191 | 21.62 -0.00922814 2192 | 21.63 -0.0075008 2193 | 21.64 -0.00570799 2194 | 21.65 -0.00387536 2195 | 21.66 -0.00202833 2196 | 21.67 -0.000193199 2197 | 21.68 0.00160441 2198 | 21.69 0.003345 2199 | 21.7 0.00501128 2200 | 21.71 0.00658917 2201 | 21.72 0.00806812 2202 | 21.73 0.0094413 2203 | 21.74 0.0107057 2204 | 21.75 0.0118567 2205 | 21.76 0.0128999 2206 | 21.77 0.013849 2207 | 21.78 0.0147151 2208 | 21.79 0.015512 2209 | 21.8 0.0162551 2210 | 21.81 0.0169611 2211 | 21.82 0.0176473 2212 | 21.83 0.0183319 2213 | 21.84 0.0190338 2214 | 21.85 0.0197681 2215 | 21.86 0.0205482 2216 | 21.87 0.021385 2217 | 21.88 0.0222868 2218 | 21.89 0.0232587 2219 | 21.9 0.0243028 2220 | 21.91 0.025421 2221 | 21.92 0.0266082 2222 | 21.93 0.0278522 2223 | 21.94 0.0291419 2224 | 21.95 0.0304636 2225 | 21.96 0.0318015 2226 | 21.97 0.0331383 2227 | 21.98 0.0344556 2228 | 21.99 0.0357321 2229 | 22 0.0369458 2230 | 22.01 0.0380809 2231 | 22.02 0.0391208 2232 | 22.03 0.0400508 2233 | 22.04 0.040858 2234 | 22.05 0.0415323 2235 | 22.06 0.0420665 2236 | 22.07 0.0424501 2237 | 22.08 0.0426795 2238 | 22.09 0.0427657 2239 | 22.1 0.0427138 2240 | 22.11 0.042532 2241 | 22.12 0.0422302 2242 | 22.13 0.0418208 2243 | 22.14 0.0413173 2244 | 22.15 0.0407319 2245 | 22.16 0.0400802 2246 | 22.17 0.0393818 2247 | 22.18 0.0386511 2248 | 22.19 0.0379013 2249 | 22.2 0.0371439 2250 | 22.21 0.0363887 2251 | 22.22 0.0356431 2252 | 22.23 0.0349127 2253 | 22.24 0.0342003 2254 | 22.25 0.0335043 2255 | 22.26 0.0328213 2256 | 22.27 0.0321455 2257 | 22.28 0.0314693 2258 | 22.29 0.0307829 2259 | 22.3 0.0300756 2260 | 22.31 0.0293338 2261 | 22.32 0.0285423 2262 | 22.33 0.027691 2263 | 22.34 0.0267685 2264 | 22.35 0.0257642 2265 | 22.36 0.0246693 2266 | 22.37 0.023477 2267 | 22.38 0.0221826 2268 | 22.39 0.0207809 2269 | 22.4 0.0192692 2270 | 22.41 0.0176587 2271 | 22.42 0.0159566 2272 | 22.43 0.0141724 2273 | 22.44 0.0123183 2274 | 22.45 0.0104084 2275 | 22.46 0.00845881 2276 | 22.47 0.00648679 2277 | 22.48 0.00451261 2278 | 22.49 0.00255624 2279 | 22.5 0.000635904 2280 | 22.51 -0.00123101 2281 | 22.52 -0.00302847 2282 | 22.53 -0.00474228 2283 | 22.54 -0.00636044 2284 | 22.55 -0.0078706 2285 | 22.56 -0.00926053 2286 | 22.57 -0.0105353 2287 | 22.58 -0.0116952 2288 | 22.59 -0.0127436 2289 | 22.6 -0.0136869 2290 | 22.61 -0.0145341 2291 | 22.62 -0.0152967 2292 | 22.63 -0.0159868 2293 | 22.64 -0.0166182 2294 | 22.65 -0.0172125 2295 | 22.66 -0.017786 2296 | 22.67 -0.0183552 2297 | 22.68 -0.0189354 2298 | 22.69 -0.0195409 2299 | 22.7 -0.0201841 2300 | 22.71 -0.0208761 2301 | 22.72 -0.0216283 2302 | 22.73 -0.0224404 2303 | 22.74 -0.0233132 2304 | 22.75 -0.024244 2305 | 22.76 -0.0252271 2306 | 22.77 -0.0262534 2307 | 22.78 -0.0273113 2308 | 22.79 -0.0283865 2309 | 22.8 -0.0294605 2310 | 22.81 -0.0305137 2311 | 22.82 -0.0315268 2312 | 22.83 -0.0324799 2313 | 22.84 -0.0333534 2314 | 22.85 -0.0341286 2315 | 22.86 -0.0347879 2316 | 22.87 -0.0353133 2317 | 22.88 -0.035681 2318 | 22.89 -0.0358924 2319 | 22.9 -0.0359411 2320 | 22.91 -0.0358242 2321 | 22.92 -0.0355422 2322 | 22.93 -0.0350995 2323 | 22.94 -0.0345036 2324 | 22.95 -0.0337637 2325 | 22.96 -0.0328865 2326 | 22.97 -0.0319011 2327 | 22.98 -0.0308268 2328 | 22.99 -0.0296843 2329 | 23 -0.0284953 2330 | 23.01 -0.0272818 2331 | 23.02 -0.0260656 2332 | 23.03 -0.024868 2333 | 23.04 -0.0237133 2334 | 23.05 -0.0226168 2335 | 23.06 -0.0215929 2336 | 23.07 -0.0206534 2337 | 23.08 -0.0198071 2338 | 23.09 -0.0190593 2339 | 23.1 -0.0184124 2340 | 23.11 -0.017866 2341 | 23.12 -0.0174231 2342 | 23.13 -0.0170671 2343 | 23.14 -0.0167879 2344 | 23.15 -0.0165735 2345 | 23.16 -0.0164105 2346 | 23.17 -0.0162845 2347 | 23.18 -0.0161807 2348 | 23.19 -0.0160845 2349 | 23.2 -0.0159801 2350 | 23.21 -0.015855 2351 | 23.22 -0.0156989 2352 | 23.23 -0.0155039 2353 | 23.24 -0.0152644 2354 | 23.25 -0.014978 2355 | 23.26 -0.014645 2356 | 23.27 -0.0142689 2357 | 23.28 -0.0138535 2358 | 23.29 -0.0134126 2359 | 23.3 -0.0129586 2360 | 23.31 -0.0125054 2361 | 23.32 -0.012069 2362 | 23.33 -0.0116661 2363 | 23.34 -0.011314 2364 | 23.35 -0.0110303 2365 | 23.36 -0.0108412 2366 | 23.37 -0.0107546 2367 | 23.38 -0.0107836 2368 | 23.39 -0.0109388 2369 | 23.4 -0.0112281 2370 | 23.41 -0.0116561 2371 | 23.42 -0.0122242 2372 | 23.43 -0.0129301 2373 | 23.44 -0.0137805 2374 | 23.45 -0.0147517 2375 | 23.46 -0.0158306 2376 | 23.47 -0.0170011 2377 | 23.48 -0.0182448 2378 | 23.49 -0.0195413 2379 | 23.5 -0.0208688 2380 | 23.51 -0.0222047 2381 | 23.52 -0.0235224 2382 | 23.53 -0.0247992 2383 | 23.54 -0.0260141 2384 | 23.55 -0.027148 2385 | 23.56 -0.028184 2386 | 23.57 -0.0291078 2387 | 23.58 -0.0299085 2388 | 23.59 -0.0305783 2389 | 23.6 -0.0311003 2390 | 23.61 -0.0314867 2391 | 23.62 -0.0317419 2392 | 23.63 -0.0318731 2393 | 23.64 -0.0318903 2394 | 23.65 -0.031806 2395 | 23.66 -0.031635 2396 | 23.67 -0.0313935 2397 | 23.68 -0.031095 2398 | 23.69 -0.030763 2399 | 23.7 -0.0304146 2400 | 23.71 -0.0300653 2401 | 23.72 -0.0297287 2402 | 23.73 -0.0294162 2403 | 23.74 -0.0291364 2404 | 23.75 -0.0288947 2405 | 23.76 -0.0286966 2406 | 23.77 -0.0285365 2407 | 23.78 -0.0284078 2408 | 23.79 -0.028301 2409 | 23.8 -0.0282032 2410 | 23.81 -0.0280985 2411 | 23.82 -0.0279687 2412 | 23.83 -0.0277937 2413 | 23.84 -0.0275441 2414 | 23.85 -0.0272008 2415 | 23.86 -0.0267427 2416 | 23.87 -0.0261488 2417 | 23.88 -0.0253999 2418 | 23.89 -0.0244793 2419 | 23.9 -0.0233729 2420 | 23.91 -0.0220704 2421 | 23.92 -0.0205478 2422 | 23.93 -0.0188177 2423 | 23.94 -0.0168866 2424 | 23.95 -0.0147622 2425 | 23.96 -0.0124569 2426 | 23.97 -0.00998714 2427 | 23.98 -0.00737332 2428 | 23.99 -0.00463914 2429 | 24 -0.00180572 2430 | 24.01 0.001089 2431 | 24.02 0.00401332 2432 | 24.03 0.00693667 2433 | 24.04 0.00982896 2434 | 24.05 0.0126613 2435 | 24.06 0.015407 2436 | 24.07 0.0180419 2437 | 24.08 0.0205335 2438 | 24.09 0.0228722 2439 | 24.1 0.0250496 2440 | 24.11 0.0270594 2441 | 24.12 0.0289004 2442 | 24.13 0.0305762 2443 | 24.14 0.0320955 2444 | 24.15 0.0334714 2445 | 24.16 0.0347127 2446 | 24.17 0.0358502 2447 | 24.18 0.036911 2448 | 24.19 0.0379213 2449 | 24.2 0.0389088 2450 | 24.21 0.0399012 2451 | 24.22 0.0409261 2452 | 24.23 0.0420094 2453 | 24.24 0.0431828 2454 | 24.25 0.0444645 2455 | 24.26 0.0458689 2456 | 24.27 0.0474079 2457 | 24.28 0.0490888 2458 | 24.29 0.0509139 2459 | 24.3 0.0528806 2460 | 24.31 0.0549808 2461 | 24.32 0.0572096 2462 | 24.33 0.0595413 2463 | 24.34 0.0619504 2464 | 24.35 0.0644113 2465 | 24.36 0.0668956 2466 | 24.37 0.069373 2467 | 24.38 0.0718122 2468 | 24.39 0.0741819 2469 | 24.4 0.0764418 2470 | 24.41 0.0785643 2471 | 24.42 0.0805261 2472 | 24.43 0.0823046 2473 | 24.44 0.0838809 2474 | 24.45 0.0852407 2475 | 24.46 0.0863747 2476 | 24.47 0.0872783 2477 | 24.48 0.0879373 2478 | 24.49 0.088368 2479 | 24.5 0.0885896 2480 | 24.51 0.0886192 2481 | 24.52 0.0884777 2482 | 24.53 0.0881897 2483 | 24.54 0.0877824 2484 | 24.55 0.0872852 2485 | 24.56 0.0867269 2486 | 24.57 0.0861439 2487 | 24.58 0.0855682 2488 | 24.59 0.0850286 2489 | 24.6 0.0845514 2490 | 24.61 0.0841599 2491 | 24.62 0.0838741 2492 | 24.63 0.0837097 2493 | 24.64 0.0836868 2494 | 24.65 0.0838082 2495 | 24.66 0.0840698 2496 | 24.67 0.0844674 2497 | 24.68 0.0849921 2498 | 24.69 0.085631 2499 | 24.7 0.0863673 2500 | 24.71 0.0871808 2501 | 24.72 0.0880508 2502 | 24.73 0.0889479 2503 | 24.74 0.0898441 2504 | 24.75 0.090713 2505 | 24.76 0.0915288 2506 | 24.77 0.0922666 2507 | 24.78 0.0929036 2508 | 24.79 0.0934193 2509 | 24.8 0.093787 2510 | 24.81 0.093994 2511 | 24.82 0.0940364 2512 | 24.83 0.0939087 2513 | 24.84 0.0936091 2514 | 24.85 0.0931401 2515 | 24.86 0.0925075 2516 | 24.87 0.0917209 2517 | 24.88 0.0907856 2518 | 24.89 0.089721 2519 | 24.9 0.088551 2520 | 24.91 0.0872946 2521 | 24.92 0.0859718 2522 | 24.93 0.0846029 2523 | 24.94 0.0832077 2524 | 24.95 0.0818052 2525 | 24.96 0.0804145 2526 | 24.97 0.0790529 2527 | 24.98 0.077733 2528 | 24.99 0.0764649 2529 | 25 0.0752566 2530 | 25.01 0.0741127 2531 | 25.02 0.0730354 2532 | 25.03 0.0720241 2533 | 25.04 0.0710785 2534 | 25.05 0.0701919 2535 | 25.06 0.0693534 2536 | 25.07 0.0685538 2537 | 25.08 0.0677824 2538 | 25.09 0.0670283 2539 | 25.1 0.0662798 2540 | 25.11 0.0655257 2541 | 25.12 0.0647538 2542 | 25.13 0.0639531 2543 | 25.14 0.0631161 2544 | 25.15 0.0622356 2545 | 25.16 0.0613064 2546 | 25.17 0.0603249 2547 | 25.18 0.0592891 2548 | 25.19 0.0581987 2549 | 25.2 0.0570527 2550 | 25.21 0.0558542 2551 | 25.22 0.0546102 2552 | 25.23 0.0533256 2553 | 25.24 0.0520063 2554 | 25.25 0.0506582 2555 | 25.26 0.0492872 2556 | 25.27 0.0478991 2557 | 25.28 0.0464986 2558 | 25.29 0.0450904 2559 | 25.3 0.0436783 2560 | 25.31 0.0422641 2561 | 25.32 0.0408484 2562 | 25.33 0.0394308 2563 | 25.34 0.0380094 2564 | 25.35 0.0365813 2565 | 25.36 0.0351416 2566 | 25.37 0.0336849 2567 | 25.38 0.0322061 2568 | 25.39 0.0306995 2569 | 25.4 0.0291594 2570 | 25.41 0.0275801 2571 | 25.42 0.0259567 2572 | 25.43 0.0242849 2573 | 25.44 0.0225593 2574 | 25.45 0.0207767 2575 | 25.46 0.0189399 2576 | 25.47 0.0170499 2577 | 25.48 0.0151092 2578 | 25.49 0.0131219 2579 | 25.5 0.0110932 2580 | 25.51 0.00902974 2581 | 25.52 0.00693831 2582 | 25.53 0.00482802 2583 | 25.54 0.00270951 2584 | 25.55 0.00059202 2585 | 25.56 -0.00151533 2586 | 25.57 -0.0036038 2587 | 25.58 -0.00566533 2588 | 25.59 -0.00769279 2589 | 25.6 -0.0096786 2590 | 25.61 -0.0116164 2591 | 25.62 -0.0135061 2592 | 25.63 -0.0153464 2593 | 25.64 -0.0171377 2594 | 25.65 -0.0188819 2595 | 25.66 -0.0205821 2596 | 25.67 -0.022243 2597 | 25.68 -0.023869 2598 | 25.69 -0.0254664 2599 | 25.7 -0.0270443 2600 | 25.71 -0.0286094 2601 | 25.72 -0.0301684 2602 | 25.73 -0.0317273 2603 | 25.74 -0.0332913 2604 | 25.75 -0.0348645 2605 | 25.76 -0.0364497 2606 | 25.77 -0.0380486 2607 | 25.78 -0.0396593 2608 | 25.79 -0.0412788 2609 | 25.8 -0.0429027 2610 | 25.81 -0.0445246 2611 | 25.82 -0.0461369 2612 | 25.83 -0.0477305 2613 | 25.84 -0.0492944 2614 | 25.85 -0.0508147 2615 | 25.86 -0.0522826 2616 | 25.87 -0.0536872 2617 | 25.88 -0.0550182 2618 | 25.89 -0.0562663 2619 | 25.9 -0.0574235 2620 | 25.91 -0.0584832 2621 | 25.92 -0.0594386 2622 | 25.93 -0.0602821 2623 | 25.94 -0.0610223 2624 | 25.95 -0.061662 2625 | 25.96 -0.0622069 2626 | 25.97 -0.0626648 2627 | 25.98 -0.0630456 2628 | 25.99 -0.0633612 2629 | 26 -0.063624 2630 | 26.01 -0.0638483 2631 | 26.02 -0.0640531 2632 | 26.03 -0.0642538 2633 | 26.04 -0.0644652 2634 | 26.05 -0.0647014 2635 | 26.06 -0.0649748 2636 | 26.07 -0.0652961 2637 | 26.08 -0.065675 2638 | 26.09 -0.0661212 2639 | 26.1 -0.0666324 2640 | 26.11 -0.0672076 2641 | 26.12 -0.067843 2642 | 26.13 -0.0685314 2643 | 26.14 -0.0692629 2644 | 26.15 -0.0700252 2645 | 26.16 -0.0708033 2646 | 26.17 -0.0715786 2647 | 26.18 -0.072332 2648 | 26.19 -0.0730448 2649 | 26.2 -0.0736983 2650 | 26.21 -0.0742748 2651 | 26.22 -0.0747577 2652 | 26.23 -0.0751324 2653 | 26.24 -0.0753846 2654 | 26.25 -0.075496 2655 | 26.26 -0.0754721 2656 | 26.27 -0.0753118 2657 | 26.28 -0.0750183 2658 | 26.29 -0.0745987 2659 | 26.3 -0.0740641 2660 | 26.31 -0.0734294 2661 | 26.32 -0.0727122 2662 | 26.33 -0.0719322 2663 | 26.34 -0.0711208 2664 | 26.35 -0.070304 2665 | 26.36 -0.0695091 2666 | 26.37 -0.0687636 2667 | 26.38 -0.0680942 2668 | 26.39 -0.0675267 2669 | 26.4 -0.0670861 2670 | 26.41 -0.0668062 2671 | 26.42 -0.0666919 2672 | 26.43 -0.0667552 2673 | 26.44 -0.0670037 2674 | 26.45 -0.0674402 2675 | 26.46 -0.0680623 2676 | 26.47 -0.0688627 2677 | 26.48 -0.0698307 2678 | 26.49 -0.0709594 2679 | 26.5 -0.0722123 2680 | 26.51 -0.0735639 2681 | 26.52 -0.0749861 2682 | 26.53 -0.076449 2683 | 26.54 -0.0779212 2684 | 26.55 -0.0793711 2685 | 26.56 -0.0807671 2686 | 26.57 -0.0820695 2687 | 26.58 -0.083257 2688 | 26.59 -0.0843061 2689 | 26.6 -0.085197 2690 | 26.61 -0.0859145 2691 | 26.62 -0.0864479 2692 | 26.63 -0.0867915 2693 | 26.64 -0.0869442 2694 | 26.65 -0.0868943 2695 | 26.66 -0.0866707 2696 | 26.67 -0.086288 2697 | 26.68 -0.085765 2698 | 26.69 -0.0851236 2699 | 26.7 -0.0843881 2700 | 26.71 -0.0835843 2701 | 26.72 -0.0827388 2702 | 26.73 -0.0818794 2703 | 26.74 -0.0810349 2704 | 26.75 -0.0802281 2705 | 26.76 -0.0794794 2706 | 26.77 -0.0788053 2707 | 26.78 -0.0782184 2708 | 26.79 -0.0777269 2709 | 26.8 -0.0773339 2710 | 26.81 -0.0770468 2711 | 26.82 -0.076848 2712 | 26.83 -0.0767251 2713 | 26.84 -0.0766615 2714 | 26.85 -0.0766368 2715 | 26.86 -0.0766275 2716 | 26.87 -0.076608 2717 | 26.88 -0.0765509 2718 | 26.89 -0.0764192 2719 | 26.9 -0.0761894 2720 | 26.91 -0.0758356 2721 | 26.92 -0.0753342 2722 | 26.93 -0.0746645 2723 | 26.94 -0.0738098 2724 | 26.95 -0.0727576 2725 | 26.96 -0.0715002 2726 | 26.97 -0.070016 2727 | 26.98 -0.0683273 2728 | 26.99 -0.0664447 2729 | 27 -0.0643826 2730 | 27.01 -0.0621599 2731 | 27.02 -0.0597999 2732 | 27.03 -0.0573291 2733 | 27.04 -0.0547769 2734 | 27.05 -0.052173 2735 | 27.06 -0.0495565 2736 | 27.07 -0.0469601 2737 | 27.08 -0.0444144 2738 | 27.09 -0.0419485 2739 | 27.1 -0.0395883 2740 | 27.11 -0.0373561 2741 | 27.12 -0.0352701 2742 | 27.13 -0.0333587 2743 | 27.14 -0.0316175 2744 | 27.15 -0.0300466 2745 | 27.16 -0.0286425 2746 | 27.17 -0.0273964 2747 | 27.18 -0.0262952 2748 | 27.19 -0.0253213 2749 | 27.2 -0.0244534 2750 | 27.21 -0.0236722 2751 | 27.22 -0.0229428 2752 | 27.23 -0.0222366 2753 | 27.24 -0.0215261 2754 | 27.25 -0.0207846 2755 | 27.26 -0.0199873 2756 | 27.27 -0.0191116 2757 | 27.28 -0.0181386 2758 | 27.29 -0.0170425 2759 | 27.3 -0.0158202 2760 | 27.31 -0.0144685 2761 | 27.32 -0.0129874 2762 | 27.33 -0.0113819 2763 | 27.34 -0.00966156 2764 | 27.35 -0.00784051 2765 | 27.36 -0.00593663 2766 | 27.37 -0.00396803 2767 | 27.38 -0.00196518 2768 | 27.39 4.50755e-05 2769 | 27.4 0.00203628 2770 | 27.41 0.00398219 2771 | 27.42 0.00585767 2772 | 27.43 0.0076395 2773 | 27.44 0.00930721 2774 | 27.45 0.0108321 2775 | 27.46 0.0122085 2776 | 27.47 0.0134313 2777 | 27.48 0.0144979 2778 | 27.49 0.0154104 2779 | 27.5 0.0161756 2780 | 27.51 0.0168051 2781 | 27.52 0.0173145 2782 | 27.53 0.017717 2783 | 27.54 0.0180436 2784 | 27.55 0.0183213 2785 | 27.56 0.0185766 2786 | 27.57 0.0188361 2787 | 27.58 0.0191262 2788 | 27.59 0.0194714 2789 | 27.6 0.0198945 2790 | 27.61 0.0204236 2791 | 27.62 0.0210708 2792 | 27.63 0.0218442 2793 | 27.64 0.0227497 2794 | 27.65 0.0237885 2795 | 27.66 0.0249567 2796 | 27.67 0.0262456 2797 | 27.68 0.0276418 2798 | 27.69 0.0291331 2799 | 27.7 0.0306915 2800 | 27.71 0.0322903 2801 | 27.72 0.033903 2802 | 27.73 0.0355025 2803 | 27.74 0.0370612 2804 | 27.75 0.0385526 2805 | 27.76 0.0399516 2806 | 27.77 0.0412264 2807 | 27.78 0.042361 2808 | 27.79 0.0433446 2809 | 27.8 0.0441676 2810 | 27.81 0.0448254 2811 | 27.82 0.0453185 2812 | 27.83 0.0456522 2813 | 27.84 0.0458372 2814 | 27.85 0.0458807 2815 | 27.86 0.0458098 2816 | 27.87 0.0456521 2817 | 27.88 0.0454339 2818 | 27.89 0.0451831 2819 | 27.9 0.0449286 2820 | 27.91 0.0446991 2821 | 27.92 0.0445223 2822 | 27.93 0.0444308 2823 | 27.94 0.0444473 2824 | 27.95 0.0445873 2825 | 27.96 0.044865 2826 | 27.97 0.0452894 2827 | 27.98 0.0458646 2828 | 27.99 0.0465891 2829 | 28 0.047456 2830 | 28.01 0.0484606 2831 | 28.02 0.0495799 2832 | 28.03 0.0507868 2833 | 28.04 0.0520556 2834 | 28.05 0.0533581 2835 | 28.06 0.0546637 2836 | 28.07 0.0559414 2837 | 28.08 0.0571598 2838 | 28.09 0.0582818 2839 | 28.1 0.0592778 2840 | 28.11 0.0601271 2841 | 28.12 0.060809 2842 | 28.13 0.0613073 2843 | 28.14 0.0616108 2844 | 28.15 0.0617137 2845 | 28.16 0.0616156 2846 | 28.17 0.0613109 2847 | 28.18 0.0608153 2848 | 28.19 0.0601537 2849 | 28.2 0.059347 2850 | 28.21 0.0584198 2851 | 28.22 0.0573996 2852 | 28.23 0.056316 2853 | 28.24 0.0551993 2854 | 28.25 0.054082 2855 | 28.26 0.0529972 2856 | 28.27 0.0519722 2857 | 28.28 0.0510313 2858 | 28.29 0.050195 2859 | 28.3 0.0494796 2860 | 28.31 0.0488964 2861 | 28.32 0.0484515 2862 | 28.33 0.0481529 2863 | 28.34 0.0479934 2864 | 28.35 0.0479556 2865 | 28.36 0.0480235 2866 | 28.37 0.0481768 2867 | 28.38 0.0483919 2868 | 28.39 0.0486421 2869 | 28.4 0.048899 2870 | 28.41 0.0491302 2871 | 28.42 0.0493023 2872 | 28.43 0.0493883 2873 | 28.44 0.0493621 2874 | 28.45 0.0492002 2875 | 28.46 0.0488832 2876 | 28.47 0.0483957 2877 | 28.48 0.0477271 2878 | 28.49 0.046863 2879 | 28.5 0.0458038 2880 | 28.51 0.0445654 2881 | 28.52 0.0431596 2882 | 28.53 0.0416027 2883 | 28.54 0.0399153 2884 | 28.55 0.0381215 2885 | 28.56 0.0362482 2886 | 28.57 0.0343234 2887 | 28.58 0.032381 2888 | 28.59 0.0304533 2889 | 28.6 0.0285692 2890 | 28.61 0.0267556 2891 | 28.62 0.0250365 2892 | 28.63 0.0234328 2893 | 28.64 0.0219609 2894 | 28.65 0.0206395 2895 | 28.66 0.0194776 2896 | 28.67 0.0184681 2897 | 28.68 0.0176064 2898 | 28.69 0.0168836 2899 | 28.7 0.016286 2900 | 28.71 0.015796 2901 | 28.72 0.0153925 2902 | 28.73 0.0150534 2903 | 28.74 0.0147502 2904 | 28.75 0.0144531 2905 | 28.76 0.0141353 2906 | 28.77 0.0137715 2907 | 28.78 0.0133379 2908 | 28.79 0.0128136 2909 | 28.8 0.0121807 2910 | 28.81 0.01142 2911 | 28.82 0.0105186 2912 | 28.83 0.00947997 2913 | 28.84 0.00830516 2914 | 28.85 0.00699972 2915 | 28.86 0.00557382 2916 | 28.87 0.00404178 2917 | 28.88 0.00242169 2918 | 28.89 0.000733224 2919 | 28.9 -0.000997803 2920 | 28.91 -0.00274168 2921 | 28.92 -0.00447198 2922 | 28.93 -0.00616238 2923 | 28.94 -0.00778747 2924 | 28.95 -0.0093235 2925 | 28.96 -0.0107491 2926 | 28.97 -0.0120409 2927 | 28.98 -0.0131781 2928 | 28.99 -0.0141596 2929 | 29 -0.0149793 2930 | 29.01 -0.0156359 2931 | 29.02 -0.0161322 2932 | 29.03 -0.0164749 2933 | 29.04 -0.0166747 2934 | 29.05 -0.0167418 2935 | 29.06 -0.0166913 2936 | 29.07 -0.0165511 2937 | 29.08 -0.0163417 2938 | 29.09 -0.0160844 2939 | 29.1 -0.0158004 2940 | 29.11 -0.0155098 2941 | 29.12 -0.0152317 2942 | 29.13 -0.0149841 2943 | 29.14 -0.0147843 2944 | 29.15 -0.0146405 2945 | 29.16 -0.0145599 2946 | 29.17 -0.0145461 2947 | 29.18 -0.0145989 2948 | 29.19 -0.0147151 2949 | 29.2 -0.0148878 2950 | 29.21 -0.0151085 2951 | 29.22 -0.0153646 2952 | 29.23 -0.0156385 2953 | 29.24 -0.015914 2954 | 29.25 -0.0161745 2955 | 29.26 -0.0164032 2956 | 29.27 -0.0165837 2957 | 29.28 -0.016701 2958 | 29.29 -0.016739 2959 | 29.3 -0.016681 2960 | 29.31 -0.0165244 2961 | 29.32 -0.0162637 2962 | 29.33 -0.0158966 2963 | 29.34 -0.0154236 2964 | 29.35 -0.0148484 2965 | 29.36 -0.0141776 2966 | 29.37 -0.0134187 2967 | 29.38 -0.0125808 2968 | 29.39 -0.0116842 2969 | 29.4 -0.0107441 2970 | 29.41 -0.00977653 2971 | 29.42 -0.00879757 2972 | 29.43 -0.00782318 2973 | 29.44 -0.00686853 2974 | 29.45 -0.00594848 2975 | 29.46 -0.00507914 2976 | 29.47 -0.00426736 2977 | 29.48 -0.00352047 2978 | 29.49 -0.00284334 2979 | 29.5 -0.00223829 2980 | 29.51 -0.00170513 2981 | 29.52 -0.00124127 2982 | 29.53 -0.000843019 2983 | 29.54 -0.000506536 2984 | 29.55 -0.000218151 2985 | 29.56 3.15936e-05 2986 | 29.57 0.000252714 2987 | 29.58 0.000455336 2988 | 29.59 0.000649244 2989 | 29.6 0.000843467 2990 | 29.61 0.00104612 2991 | 29.62 0.00126513 2992 | 29.63 0.00150389 2993 | 29.64 0.00176462 2994 | 29.65 0.00204752 2995 | 29.66 0.0023507 2996 | 29.67 0.00267037 2997 | 29.68 0.00300094 2998 | 29.69 0.00333522 2999 | 29.7 0.00366355 3000 | 29.71 0.00397639 3001 | 29.72 0.00426411 3002 | 29.73 0.00451716 3003 | 29.74 0.00472655 3004 | 29.75 0.00488422 3005 | 29.76 0.00498342 3006 | 29.77 0.00501834 3007 | 29.78 0.00498042 3008 | 29.79 0.00487485 3009 | 29.8 0.00470329 3010 | 29.81 0.00446958 3011 | 29.82 0.00417969 3012 | 29.83 0.0038415 3013 | 29.84 0.00346452 3014 | 29.85 0.00305945 3015 | 29.86 0.00263793 3016 | 29.87 0.00221455 3017 | 29.88 0.00180131 3018 | 29.89 0.00140954 3019 | 29.9 0.00104945 3020 | 29.91 0.000729618 3021 | 29.92 0.000456645 3022 | 29.93 0.00023511 3023 | 29.94 7.12195e-05 3024 | 29.95 -4.16514e-05 3025 | 29.96 -0.000108078 3026 | 29.97 -0.000135363 3027 | 29.98 -0.000133358 3028 | 29.99 -0.000114169 3029 | 30 -9.17871e-05 3030 | -------------------------------------------------------------------------------- /naphthalene_functions.py: -------------------------------------------------------------------------------- 1 | def differenceplot(x, yobs, ycalc, baseline=0): 2 | """Nice plot of data, simulation and difference curve. 3 | """ 4 | from matplotlib.pyplot import plot, setp, hlines 5 | ydiff = yobs - ycalc 6 | rv = plot(x, yobs, 'bo', x, ycalc, 'r-', x, ydiff + baseline, 'g-') 7 | setp(rv[0], markeredgecolor='blue', markerfacecolor='none') 8 | hlines(baseline, x.min(), x.max(), linestyles='dashed') 9 | return rv 10 | 11 | 12 | def fixpeakwidthparameters(pdfcontribution): 13 | """Replace parameters for r-dependent peak width with a constant 14 | peak width 'fwhm'.""" 15 | from diffpy.srfit.fitbase.parameter import ParameterAdapter 16 | cntb = pdfcontribution 17 | cntb.unconstrain(cntb.widecrystal.qbroad) 18 | cntb.unconstrain(cntb.widemolecule.qbroad) 19 | cntb.removeParameter(cntb.qbroad) 20 | def addremovepars(pgen): 21 | pgen.addParameter(ParameterAdapter('fwhm', 22 | pgen._calc.peakwidthmodel, attr='width')) 23 | pgen.removeParameter(pgen.delta1) 24 | pgen.removeParameter(pgen.delta2) 25 | pgen.removeParameter(pgen.qbroad) 26 | return 27 | addremovepars(cntb.widecrystal) 28 | addremovepars(cntb.widemolecule) 29 | return 30 | -------------------------------------------------------------------------------- /ni_755tthM.dat: -------------------------------------------------------------------------------- 1 | ! TITLE: nickel powder Ni 755; "Ni voor KG" 2 | ! 3 | ! 4 | ! 5 | ! 6 | ! 7 | 10.585285 0.680435 0.011142 8 | 10.690101 0.679130 0.011135 9 | 10.794916 0.684285 0.011904 10 | 10.899729 0.704008 0.011766 11 | 11.004542 0.688217 0.011934 12 | 11.109353 0.729503 0.012188 13 | 11.215162 0.746109 0.012643 14 | 11.319971 0.795370 0.012863 15 | 11.424780 0.792417 0.013163 16 | 11.529587 0.782840 0.012669 17 | 11.634393 0.798967 0.013161 18 | 11.739199 0.820081 0.013001 19 | 11.844003 0.799647 0.013191 20 | 11.948806 0.843988 0.013145 21 | 12.053608 0.827062 0.013423 22 | 12.158410 0.854847 0.013479 23 | 12.263210 0.844050 0.013500 24 | 12.368009 0.797298 0.012792 25 | 12.473805 0.825853 0.013594 26 | 12.578603 0.854938 0.013421 27 | 12.683399 0.835583 0.013683 28 | 12.788194 0.839055 0.013291 29 | 12.892988 0.818426 0.013324 30 | 12.997782 0.846882 0.013219 31 | 13.102574 0.819770 0.013236 32 | 13.207365 0.817605 0.012876 33 | 13.312155 0.835921 0.013452 34 | 13.416945 0.820103 0.013291 35 | 13.521733 0.802758 0.013151 36 | 13.626520 0.830064 0.013023 37 | 13.732305 0.808291 0.013275 38 | 13.837090 0.809822 0.013029 39 | 13.941874 0.854908 0.013638 40 | 14.046658 0.852261 0.013608 41 | 14.151440 0.857864 0.013813 42 | 14.256222 0.844071 0.012991 43 | 14.361002 0.798706 0.012940 44 | 14.465782 0.852501 0.013569 45 | 14.570561 0.838145 0.013610 46 | 14.675338 0.859988 0.013380 47 | 14.780115 0.818550 0.013461 48 | 14.884891 0.834362 0.013389 49 | 14.990664 0.862750 0.013861 50 | 15.095438 0.859202 0.013553 51 | 15.200211 0.831532 0.013557 52 | 15.304983 0.820110 0.012988 53 | 15.409754 0.833111 0.013583 54 | 15.514524 0.834463 0.013210 55 | 15.619293 0.811476 0.013473 56 | 15.724061 0.837865 0.013531 57 | 15.828829 0.834079 0.013537 58 | 15.933595 0.825595 0.013323 59 | 16.038361 0.869631 0.013974 60 | 16.143126 0.834477 0.013054 61 | 16.248887 0.851699 0.013755 62 | 16.353650 0.845786 0.013342 63 | 16.458412 0.859109 0.013807 64 | 16.563173 0.815551 0.013245 65 | 16.667933 0.814823 0.013303 66 | 16.772692 0.842542 0.013539 67 | 16.877450 0.806679 0.013391 68 | 16.982208 0.802153 0.012718 69 | 17.086964 0.816161 0.013496 70 | 17.191720 0.870186 0.013695 71 | 17.311440 0.819665 0.012664 72 | 17.416193 0.786816 0.012501 73 | 17.521944 0.836836 0.012689 74 | 17.626696 0.821205 0.012827 75 | 17.731447 0.816889 0.012901 76 | 17.836197 0.827161 0.012890 77 | 17.940947 0.823559 0.012318 78 | 18.045695 0.813270 0.012652 79 | 18.150443 0.821396 0.012555 80 | 18.255189 0.820232 0.012876 81 | 18.359935 0.818154 0.012722 82 | 18.464680 0.808420 0.012758 83 | 18.569425 0.827778 0.012576 84 | 18.674168 0.826343 0.012811 85 | 18.779908 0.841916 0.012541 86 | 18.884650 0.826643 0.012949 87 | 18.989390 0.817259 0.012541 88 | 19.094130 0.831033 0.013037 89 | 19.198869 0.837726 0.012870 90 | 19.303608 0.802030 0.012762 91 | 19.408345 0.832137 0.012753 92 | 19.513082 0.803058 0.012807 93 | 19.617818 0.829975 0.012650 94 | 19.722552 0.819103 0.012881 95 | 19.827287 0.827563 0.012668 96 | 19.932020 0.830737 0.013062 97 | 20.037750 0.843895 0.012659 98 | 20.142481 0.835837 0.013030 99 | 20.247212 0.847376 0.012710 100 | 20.351942 0.816944 0.012807 101 | 20.456672 0.846752 0.012569 102 | 20.561400 0.862364 0.012954 103 | 20.666128 0.833078 0.012792 104 | 20.770854 0.822937 0.012904 105 | 20.875580 0.831752 0.012700 106 | 20.980306 0.824667 0.012908 107 | 21.085030 0.846415 0.013044 108 | 21.189754 0.810172 0.012715 109 | 21.295474 0.828908 0.012641 110 | 21.400196 0.831071 0.012790 111 | 21.504917 0.841986 0.012863 112 | 21.609638 0.824281 0.012769 113 | 21.714357 0.840555 0.012709 114 | 21.819076 0.812896 0.012948 115 | 21.923794 0.848559 0.012753 116 | 22.028512 0.825376 0.012786 117 | 22.133229 0.828437 0.012476 118 | 22.237944 0.829070 0.012745 119 | 22.342659 0.839969 0.012852 120 | 22.447374 0.809951 0.012849 121 | 22.553085 0.834547 0.012687 122 | 22.657797 0.850694 0.013034 123 | 22.762510 0.857401 0.012937 124 | 22.867221 0.851385 0.012985 125 | 22.971931 0.835066 0.012618 126 | 23.076641 0.850406 0.012687 127 | 23.181350 0.850296 0.012967 128 | 23.286059 0.838045 0.012883 129 | 23.390766 0.888061 0.013105 130 | 23.495473 0.854075 0.012932 131 | 23.600179 0.860728 0.012742 132 | 23.705882 0.831905 0.012821 133 | 23.810587 0.878815 0.012772 134 | 23.915291 0.867358 0.012846 135 | 24.076832 0.854175 0.013356 136 | 24.181535 0.858330 0.013668 137 | 24.286236 0.882810 0.013363 138 | 24.391934 0.862302 0.013634 139 | 24.496634 0.858469 0.013249 140 | 24.601333 0.881804 0.014015 141 | 24.706032 0.867440 0.013806 142 | 24.810729 0.855502 0.013813 143 | 24.915427 0.869092 0.013207 144 | 25.020123 0.879840 0.013645 145 | 25.124819 0.892399 0.013548 146 | 25.229514 0.904392 0.013959 147 | 25.334208 0.897718 0.013606 148 | 25.438902 0.912849 0.014183 149 | 25.543595 0.910380 0.013937 150 | 25.649285 0.922471 0.013930 151 | 25.753976 0.934292 0.013831 152 | 25.858667 0.921149 0.014030 153 | 25.963358 0.964350 0.013898 154 | 26.068047 0.928447 0.014349 155 | 26.172736 0.946631 0.014375 156 | 26.277424 0.936710 0.014047 157 | 26.382112 0.912639 0.013830 158 | 26.486799 0.918916 0.014048 159 | 26.591485 0.920047 0.013678 160 | 26.696171 0.935156 0.014357 161 | 26.800856 0.930449 0.013864 162 | 26.906538 0.871945 0.013638 163 | 27.011221 0.892110 0.013524 164 | 27.115904 0.879925 0.013429 165 | 27.220587 0.892993 0.013342 166 | 27.325269 0.890315 0.013808 167 | 27.429950 0.902185 0.013938 168 | 27.534630 0.900054 0.013953 169 | 27.639310 0.908854 0.013708 170 | 27.743989 0.888113 0.013837 171 | 27.848668 0.886427 0.013674 172 | 27.953346 0.883604 0.013930 173 | 28.058023 0.896690 0.013567 174 | 28.163697 0.915371 0.014290 175 | 28.268373 0.907496 0.013674 176 | 28.373049 0.892725 0.014038 177 | 28.477724 0.911393 0.013739 178 | 28.582398 0.885916 0.013812 179 | 28.687072 0.912602 0.013508 180 | 28.791745 0.902366 0.013864 181 | 28.896417 0.930819 0.013776 182 | 29.001089 0.924818 0.014129 183 | 29.105760 0.964427 0.014039 184 | 29.210431 0.952940 0.014431 185 | 29.316098 0.977323 0.014094 186 | 29.420768 1.039251 0.014962 187 | 29.525437 1.151894 0.015291 188 | 29.630105 1.251647 0.016411 189 | 29.734773 1.366376 0.016828 190 | 29.839440 1.516757 0.018219 191 | 29.944106 1.776694 0.019341 192 | 30.048772 2.173756 0.021923 193 | 30.153438 2.604710 0.023174 194 | 30.258103 3.282728 0.027027 195 | 30.362767 4.164407 0.029984 196 | 30.467431 5.142779 0.034191 197 | 30.573091 6.360243 0.037141 198 | 30.677754 7.439606 0.041761 199 | 30.824280 8.973346 0.044457 200 | 30.928942 9.509080 0.046936 201 | 31.033603 9.960519 0.046441 202 | 31.138263 9.710987 0.047148 203 | 31.243919 9.235546 0.044881 204 | 31.348578 8.156109 0.043041 205 | 31.453237 6.906321 0.039094 206 | 31.557895 5.256811 0.034460 207 | 31.662553 3.868309 0.029094 208 | 31.767210 2.602541 0.023987 209 | 31.871866 1.806038 0.019437 210 | 31.976522 1.264116 0.016482 211 | 32.081177 1.045400 0.014925 212 | 32.185832 0.969578 0.014541 213 | 32.290487 0.948657 0.013855 214 | 32.395141 0.975017 0.014457 215 | 32.500791 0.948131 0.014012 216 | 32.605443 0.919699 0.014071 217 | 32.710096 0.947986 0.013920 218 | 32.814748 0.932387 0.014019 219 | 32.919399 0.933362 0.013875 220 | 33.024050 0.965393 0.014314 221 | 33.128700 0.915134 0.013712 222 | 33.233350 0.955693 0.014148 223 | 33.337999 0.928969 0.013925 224 | 33.442648 0.928220 0.014093 225 | 33.547296 0.938029 0.013725 226 | 33.651944 0.922769 0.013869 227 | 33.757588 0.962439 0.013790 228 | 33.862235 0.917161 0.013741 229 | 33.966882 0.972211 0.013897 230 | 34.071528 0.919824 0.013878 231 | 34.176173 0.922397 0.013643 232 | 34.280818 0.932964 0.013523 233 | 34.385463 0.954045 0.013661 234 | 34.490107 0.960896 0.013687 235 | 34.594750 1.019028 0.014179 236 | 34.699394 1.035514 0.014270 237 | 34.804036 1.107403 0.015291 238 | 34.908679 1.177622 0.015460 239 | 35.014317 1.342225 0.016967 240 | 35.118958 1.540575 0.017798 241 | 35.223599 1.883583 0.019883 242 | 35.328240 2.254132 0.021402 243 | 35.432880 2.835578 0.024410 244 | 35.537519 3.513558 0.026904 245 | 35.642159 4.268395 0.030067 246 | 35.746797 4.937692 0.032437 247 | 35.851436 5.489829 0.034754 248 | 35.956073 5.923513 0.036275 249 | 36.060711 6.045732 0.036164 250 | 36.165348 6.055591 0.035987 251 | 36.270981 5.739227 0.035225 252 | 36.375617 5.035018 0.032520 253 | 36.480253 4.206020 0.030180 254 | 36.584888 3.263630 0.025939 255 | 36.689523 2.425482 0.022720 256 | 36.794158 1.757497 0.019067 257 | 36.898792 1.325432 0.016000 258 | 37.003426 1.098252 0.014581 259 | 37.108059 1.018002 0.014006 260 | 37.212692 0.987327 0.013812 261 | 37.317324 0.933897 0.013302 262 | 37.422953 0.910624 0.013521 263 | 37.567444 0.917630 0.013934 264 | 37.672076 0.885543 0.013760 265 | 37.776706 0.910081 0.013847 266 | 37.881337 0.904580 0.013562 267 | 37.985967 0.919984 0.013892 268 | 38.090597 0.905900 0.013932 269 | 38.195226 0.870757 0.013919 270 | 38.299855 0.879872 0.013963 271 | 38.404484 0.889081 0.013959 272 | 38.509112 0.909048 0.014208 273 | 38.613740 0.914801 0.014252 274 | 38.719364 0.882610 0.013996 275 | 38.823991 0.895860 0.013879 276 | 38.928618 0.901318 0.014267 277 | 39.033244 0.913418 0.013925 278 | 39.137870 0.924352 0.014269 279 | 39.242496 0.944641 0.014262 280 | 39.347121 0.883934 0.013881 281 | 39.451746 0.915482 0.013884 282 | 39.556371 0.921719 0.014236 283 | 39.660995 0.915028 0.014022 284 | 39.765619 0.892662 0.013909 285 | 39.870243 0.880444 0.013747 286 | 39.975863 0.865352 0.013624 287 | 40.080486 0.874908 0.013702 288 | 40.185109 0.860684 0.013565 289 | 40.289731 0.891217 0.013574 290 | 40.394353 0.929177 0.014132 291 | 40.498975 0.889640 0.013490 292 | 40.603596 0.872394 0.013551 293 | 40.708217 0.902967 0.013445 294 | 40.812838 0.889941 0.013534 295 | 40.917459 0.912807 0.013779 296 | 41.022079 0.917051 0.013815 297 | 41.126699 0.906284 0.013568 298 | 41.232315 0.883263 0.013741 299 | 41.336934 0.933541 0.014191 300 | 41.441553 0.903300 0.013919 301 | 41.546172 0.905054 0.013888 302 | 41.650791 0.891511 0.013471 303 | 41.755409 0.912663 0.013907 304 | 41.860027 0.888932 0.013917 305 | 41.964644 0.890049 0.013784 306 | 42.069262 0.889543 0.013895 307 | 42.173879 0.944375 0.014147 308 | 42.278495 0.896201 0.014061 309 | 42.383112 0.905613 0.013836 310 | 42.488724 0.908437 0.013923 311 | 42.593340 0.910460 0.014072 312 | 42.697956 0.910276 0.014075 313 | 42.802572 0.933162 0.014180 314 | 42.907187 0.933153 0.014165 315 | 43.011802 0.945770 0.014184 316 | 43.116416 0.900218 0.013795 317 | 43.221031 0.905249 0.013906 318 | 43.325645 0.933890 0.014125 319 | 43.430259 0.948497 0.014283 320 | 43.534873 0.928127 0.014190 321 | 43.639486 0.933972 0.013884 322 | 43.745096 0.897801 0.013514 323 | 43.849709 0.945938 0.013739 324 | 43.954322 0.956070 0.013390 325 | 44.058934 0.934639 0.013539 326 | 44.163546 0.932288 0.014027 327 | 44.298048 0.960080 0.014141 328 | 44.402659 0.917204 0.013606 329 | 44.507271 0.972181 0.014173 330 | 44.611882 0.951386 0.014048 331 | 44.716494 0.917086 0.013679 332 | 44.821105 0.936137 0.014089 333 | 44.926712 0.964478 0.013861 334 | 45.031322 0.943361 0.014235 335 | 45.135932 0.966786 0.013789 336 | 45.240543 0.927188 0.013984 337 | 45.345153 0.952189 0.013687 338 | 45.449762 0.953878 0.014172 339 | 45.554372 0.937582 0.013752 340 | 45.658981 0.938119 0.013888 341 | 45.763590 0.930648 0.013591 342 | 45.868199 0.941041 0.014005 343 | 45.972808 0.927536 0.013507 344 | 46.077417 0.918967 0.013832 345 | 46.183022 0.950692 0.013854 346 | 46.287630 0.945265 0.014048 347 | 46.392238 0.936512 0.014131 348 | 46.496846 0.930858 0.013859 349 | 46.601454 0.944075 0.014057 350 | 46.706061 0.938053 0.014017 351 | 46.810669 0.947714 0.014158 352 | 46.915276 0.939465 0.013976 353 | 47.019883 0.953703 0.013519 354 | 47.124490 0.894652 0.013623 355 | 47.229097 0.928226 0.013637 356 | 47.333704 0.902955 0.013715 357 | 47.439306 0.945529 0.013802 358 | 47.543913 0.924067 0.014028 359 | 47.648519 0.923708 0.013450 360 | 47.753125 0.897271 0.013418 361 | 47.857731 0.900731 0.013574 362 | 47.962337 0.935255 0.013892 363 | 48.066943 0.915866 0.013743 364 | 48.171548 0.906453 0.013465 365 | 48.276154 0.933885 0.014042 366 | 48.380759 0.898080 0.013875 367 | 48.485364 0.925433 0.013997 368 | 48.589970 0.929989 0.013746 369 | 48.695571 0.953271 0.014167 370 | 48.800176 0.922307 0.013997 371 | 48.904780 0.923163 0.013779 372 | 49.009385 0.938394 0.013895 373 | 49.113990 0.965895 0.013915 374 | 49.218594 0.988658 0.014380 375 | 49.323198 0.963250 0.014364 376 | 49.427803 0.945428 0.014002 377 | 49.532407 0.937598 0.011299 378 | 49.637011 0.957175 0.012374 379 | 49.741615 0.958613 0.013963 380 | 49.846219 1.007791 0.014299 381 | 49.951819 0.989789 0.014408 382 | 50.056423 0.989808 0.014102 383 | 50.161026 0.978923 0.014692 384 | 50.265630 1.000754 0.014518 385 | 50.370233 1.010991 0.014482 386 | 50.474837 0.994589 0.014840 387 | 50.579440 1.019727 0.014262 388 | 50.684043 1.038124 0.014700 389 | 50.788647 1.081026 0.014524 390 | 50.893250 1.108342 0.015167 391 | 51.042683 1.247681 0.016343 392 | 51.148282 1.431372 0.016923 393 | 51.252885 1.703059 0.019129 394 | 51.357488 2.166763 0.020976 395 | 51.462091 2.759698 0.024138 396 | 51.566694 3.599992 0.027170 397 | 51.671297 4.415705 0.031015 398 | 51.775899 5.436477 0.033980 399 | 51.880502 6.120537 0.036597 400 | 51.985105 6.849650 0.039002 401 | 52.089707 6.952639 0.039559 402 | 52.194310 6.837792 0.038799 403 | 52.298913 6.270696 0.037489 404 | 52.404512 5.363113 0.033998 405 | 52.509114 4.181890 0.030091 406 | 52.613717 3.174119 0.025892 407 | 52.718319 2.239135 0.021969 408 | 52.822922 1.640214 0.018330 409 | 52.927524 1.289404 0.016732 410 | 53.032127 1.157302 0.015317 411 | 53.136729 1.074201 0.014981 412 | 53.241332 1.073161 0.014761 413 | 53.345934 1.071193 0.015031 414 | 53.450537 1.082977 0.014780 415 | 53.555139 1.071586 0.015135 416 | 53.660738 1.045187 0.014630 417 | 53.765340 1.001052 0.014493 418 | 53.869943 1.027500 0.014566 419 | 53.974546 0.995130 0.014613 420 | 54.079148 0.973535 0.014130 421 | 54.183751 0.987736 0.014521 422 | 54.288353 1.037508 0.014589 423 | 54.392956 1.012295 0.014296 424 | 54.497559 1.010683 0.014076 425 | 54.602161 0.982550 0.014391 426 | 54.706764 1.046087 0.014135 427 | 54.811367 0.968187 0.014173 428 | 54.916966 1.006243 0.013820 429 | 55.021569 0.959874 0.014361 430 | 55.126171 1.016643 0.014000 431 | 55.230774 0.950169 0.014192 432 | 55.335377 0.984846 0.013991 433 | 55.439980 0.995573 0.014568 434 | 55.544583 0.988356 0.013958 435 | 55.649187 0.988014 0.014264 436 | 55.753790 0.992644 0.014058 437 | 55.858393 0.961899 0.014249 438 | 55.962996 1.019237 0.013938 439 | 56.067600 0.994603 0.014545 440 | 56.173199 0.984574 0.013983 441 | 56.277803 0.966060 0.014298 442 | 56.382407 0.970058 0.013933 443 | 56.487010 0.990056 0.014181 444 | 56.591614 0.974509 0.013711 445 | 56.696218 0.969220 0.014383 446 | 56.800822 1.004191 0.013907 447 | 56.905426 0.996576 0.014496 448 | 57.010030 0.995652 0.013946 449 | 57.114634 0.983426 0.014421 450 | 57.219238 0.981734 0.013581 451 | 57.323843 0.989574 0.014517 452 | 57.429444 0.987783 0.013846 453 | 57.534048 0.981431 0.014167 454 | 57.638653 0.988783 0.013806 455 | 57.768164 1.014252 0.014377 456 | 57.872769 0.998243 0.014377 457 | 57.977374 1.009241 0.014414 458 | 58.081979 0.995213 0.014298 459 | 58.186584 1.028732 0.014532 460 | 58.291189 0.995785 0.014305 461 | 58.395795 1.038875 0.014330 462 | 58.500401 0.982939 0.014491 463 | 58.605006 1.063383 0.014704 464 | 58.710609 1.020400 0.014463 465 | 58.815215 1.019978 0.014442 466 | 58.919821 0.990157 0.014280 467 | 59.024427 0.996245 0.014345 468 | 59.129034 1.014339 0.014310 469 | 59.233640 1.044434 0.014556 470 | 59.338247 1.007513 0.014495 471 | 59.442854 0.998296 0.014195 472 | 59.547461 1.017719 0.014746 473 | 59.652068 1.007306 0.014314 474 | 59.756676 1.003611 0.014361 475 | 59.861283 1.029626 0.014452 476 | 59.966887 1.017004 0.014840 477 | 60.071495 1.057067 0.014599 478 | 60.176103 1.039880 0.014650 479 | 60.280711 1.038138 0.014408 480 | 60.385320 1.060484 0.014767 481 | 60.489928 1.117690 0.014879 482 | 60.594537 1.068927 0.014774 483 | 60.699146 1.109993 0.014914 484 | 60.803755 1.087989 0.015005 485 | 60.908364 1.188811 0.015450 486 | 61.012974 1.241192 0.015869 487 | 61.118580 1.526632 0.018038 488 | 61.223190 1.877200 0.019589 489 | 61.327800 2.484139 0.022121 490 | 61.432410 3.330672 0.026796 491 | 61.537020 4.549553 0.031558 492 | 61.641631 5.912718 0.036204 493 | 61.746242 7.387775 0.039405 494 | 61.850853 8.641366 0.044203 495 | 61.955464 9.654901 0.046949 496 | 62.060076 9.662614 0.047770 497 | 62.164688 9.460165 0.045252 498 | 62.269299 8.401339 0.045975 499 | 62.374908 6.893303 0.038909 500 | 62.479520 5.111190 0.034232 501 | 62.584133 3.523482 0.027350 502 | 62.688746 2.400981 0.022811 503 | 62.793359 1.683871 0.018609 504 | 62.897972 1.338709 0.016930 505 | 63.002586 1.219801 0.015771 506 | 63.107200 1.124610 0.015685 507 | 63.211814 1.089830 0.014531 508 | 63.316428 1.089721 0.015393 509 | 63.421042 1.099263 0.014423 510 | 63.525657 1.049128 0.014698 511 | 63.631268 1.055676 0.014247 512 | 63.735884 1.047216 0.014997 513 | 63.840499 1.079259 0.014396 514 | 63.945115 1.070595 0.014803 515 | 64.049731 1.101306 0.014873 516 | 64.154347 1.123330 0.014996 517 | 64.258964 1.168915 0.014739 518 | 64.363581 1.280000 0.016059 519 | 64.498089 1.609454 0.018125 520 | 64.602706 1.906829 0.020376 521 | 64.707324 2.411848 0.022086 522 | 64.811942 2.764068 0.024382 523 | 64.917557 3.283173 0.026258 524 | 65.022175 3.644546 0.028055 525 | 65.126794 3.824960 0.028571 526 | 65.231413 3.714638 0.028701 527 | 65.336033 3.505581 0.027570 528 | 65.440653 3.123843 0.026582 529 | 65.545273 2.630792 0.023734 530 | 65.649893 2.256631 0.022507 531 | 65.754514 1.931441 0.020483 532 | 65.859135 1.702473 0.019226 533 | 65.963756 1.536427 0.017535 534 | 66.068378 1.369545 0.017239 535 | 66.173996 1.129971 0.015615 536 | 66.278619 1.093832 0.015352 537 | 66.383241 1.038060 0.014663 538 | 66.487864 1.024141 0.014901 539 | 66.592487 1.005192 0.014424 540 | 66.697111 0.989100 0.014659 541 | 66.801735 0.962156 0.014214 542 | 66.906359 1.003815 0.014695 543 | 67.010984 0.981610 0.014356 544 | 67.115609 0.979536 0.014666 545 | 67.220234 1.007282 0.014314 546 | 67.324859 0.997925 0.014538 547 | 67.430482 1.000171 0.014075 548 | 67.535108 0.988319 0.014438 549 | 67.639735 0.994499 0.014131 550 | 67.744362 0.993445 0.014341 551 | 67.848989 0.951962 0.014063 552 | 67.953617 0.989777 0.014157 553 | 68.058245 0.959059 0.013596 554 | 68.162873 0.996962 0.013974 555 | 68.267502 0.963925 0.013942 556 | 68.372131 0.997463 0.014279 557 | 68.476761 0.949664 0.013791 558 | 68.581391 0.988206 0.014436 559 | 68.687017 0.970391 0.014309 560 | 68.791648 1.005356 0.014662 561 | 68.896279 0.961671 0.013891 562 | 69.000911 0.998355 0.014411 563 | 69.105542 0.949878 0.013925 564 | 69.210175 0.978279 0.014293 565 | 69.314807 0.937987 0.013889 566 | 69.419440 0.998210 0.014282 567 | 69.524074 0.974648 0.014102 568 | 69.628708 0.975196 0.014485 569 | 69.733342 0.933829 0.013795 570 | 69.837976 0.994034 0.014425 571 | 69.943608 0.972248 0.014047 572 | 70.048243 0.971602 0.014179 573 | 70.152879 0.967991 0.013995 574 | 70.257515 0.992492 0.014121 575 | 70.362152 0.971310 0.014304 576 | 70.466789 1.003132 0.014730 577 | 70.571427 0.930052 0.013660 578 | 70.676065 0.991020 0.014142 579 | 70.780703 0.964980 0.013736 580 | 70.885342 0.985618 0.014146 581 | 70.989981 0.965238 0.013562 582 | 71.095617 1.008751 0.013941 583 | 71.212216 0.992238 0.014157 584 | 71.316857 1.007844 0.014562 585 | 71.421498 0.995956 0.013727 586 | 71.526140 0.971166 0.013996 587 | 71.630782 1.019562 0.014009 588 | 71.736421 1.005552 0.014444 589 | 71.841063 0.966827 0.014018 590 | 71.945707 0.956570 0.014044 591 | 72.050351 1.017326 0.014417 592 | 72.154995 0.967042 0.014378 593 | 72.259640 1.004125 0.014345 594 | 72.364285 0.979298 0.014432 595 | 72.468930 0.978384 0.014078 596 | 72.573576 0.991415 0.014518 597 | 72.678223 1.000627 0.014203 598 | 72.782870 0.998139 0.014567 599 | 72.887518 0.986446 0.014205 600 | 72.993162 0.993444 0.014495 601 | 73.097811 1.000277 0.014269 602 | 73.202460 1.017897 0.014710 603 | 73.307109 0.990915 0.014275 604 | 73.411759 0.985347 0.014481 605 | 73.516410 0.994346 0.014217 606 | 73.621061 0.946022 0.013862 607 | 73.725712 0.982503 0.014219 608 | 73.830364 1.017779 0.014727 609 | 73.935017 0.986610 0.013768 610 | 74.039670 1.015124 0.014452 611 | 74.144323 0.989308 0.013759 612 | 74.249974 0.975135 0.014232 613 | 74.354629 0.969216 0.013611 614 | 74.459284 0.961681 0.013946 615 | 74.563939 0.965624 0.014146 616 | 74.668595 0.990331 0.013924 617 | 74.773252 0.986810 0.014241 618 | 74.877909 1.012805 0.014022 619 | 74.982567 0.954728 0.013950 620 | 75.087225 1.005685 0.013927 621 | 75.191884 0.970250 0.014212 622 | 75.296543 0.996153 0.014247 623 | 75.401203 0.969177 0.014394 624 | 75.506860 0.993634 0.014274 625 | 75.611521 1.010847 0.014661 626 | 75.716183 1.015411 0.014322 627 | 75.820845 1.013975 0.014718 628 | 75.925508 1.021110 0.014424 629 | 76.030171 1.079626 0.014999 630 | 76.134834 1.125981 0.014960 631 | 76.239499 1.232401 0.016341 632 | 76.344164 1.380768 0.016584 633 | 76.448829 1.620126 0.018627 634 | 76.553495 1.876500 0.019702 635 | 76.658162 2.169384 0.021291 636 | 76.763826 2.462416 0.022680 637 | 76.868493 2.560519 0.023581 638 | 76.973162 2.673038 0.023493 639 | 77.077830 2.529836 0.023487 640 | 77.182500 2.311109 0.022302 641 | 77.287170 1.952684 0.020237 642 | 77.391841 1.702034 0.018449 643 | 77.496512 1.380391 0.016690 644 | 77.601184 1.292843 0.015801 645 | 77.705856 1.228630 0.015843 646 | 77.810529 1.246199 0.015482 647 | 77.953085 1.299952 0.016742 648 | 78.057759 1.243697 0.016553 649 | 78.162434 1.239104 0.015998 650 | 78.267110 1.097831 0.015209 651 | 78.371786 1.057523 0.014748 652 | 78.476463 1.036930 0.014929 653 | 78.582138 1.006761 0.014351 654 | 78.686816 1.026480 0.014863 655 | 78.791495 1.042159 0.014718 656 | 78.896174 0.998955 0.014663 657 | 79.000854 1.020481 0.014488 658 | 79.105535 0.986914 0.014774 659 | 79.210216 1.007231 0.014549 660 | 79.314898 0.978101 0.014539 661 | 79.419581 1.018180 0.014445 662 | 79.524264 1.007086 0.014827 663 | 79.628948 1.035434 0.014646 664 | 79.733633 0.982132 0.014567 665 | 79.839315 1.026089 0.014609 666 | 79.944001 1.020918 0.014763 667 | 80.048687 1.037508 0.014828 668 | 80.153374 1.020416 0.014926 669 | 80.258062 1.049878 0.014766 670 | 80.362751 1.016150 0.014856 671 | 80.467440 1.044484 0.014827 672 | 80.572130 1.034182 0.014952 673 | 80.676820 1.039261 0.014772 674 | 80.781511 1.051146 0.015126 675 | 80.886203 1.016965 0.014497 676 | 80.990896 1.028403 0.014793 677 | 81.096586 1.047028 0.014669 678 | 81.201280 1.042804 0.014586 679 | 81.305975 0.984134 0.014393 680 | 81.410670 1.045242 0.014644 681 | 81.515366 1.015237 0.014743 682 | 81.620063 1.036143 0.014161 683 | 81.724760 1.060816 0.015044 684 | 81.829458 1.081345 0.014382 685 | 81.934157 1.050950 0.015047 686 | 82.038856 1.027607 0.014493 687 | 82.143556 1.048485 0.015071 688 | 82.248257 1.057511 0.014863 689 | 82.353956 1.041687 0.015095 690 | 82.458658 1.032495 0.014568 691 | 82.563361 1.055972 0.014876 692 | 82.668065 1.076030 0.014770 693 | 82.772770 1.052102 0.014998 694 | 82.877475 1.049714 0.014473 695 | 82.982181 1.054908 0.015071 696 | 83.086888 1.070967 0.014929 697 | 83.191595 1.076848 0.015285 698 | 83.296303 1.071143 0.014514 699 | 83.401012 1.058670 0.014991 700 | 83.505722 1.087524 0.014913 701 | 83.611429 1.046716 0.014918 702 | 83.716140 1.114312 0.015108 703 | 83.820852 1.073904 0.015240 704 | 83.925565 1.113333 0.015365 705 | 84.030278 1.061708 0.015247 706 | 84.134992 1.142190 0.015586 707 | 84.239707 1.128767 0.015635 708 | 84.344423 1.165243 0.015445 709 | 84.449139 1.223992 0.016263 710 | 84.553856 1.359692 0.016815 711 | 84.676526 1.612778 0.017533 712 | 84.781245 2.031547 0.021363 713 | 84.885965 2.724201 0.024081 714 | 84.990685 3.629288 0.028974 715 | 85.095406 4.739490 0.032336 716 | 85.200128 5.805084 0.036674 717 | 85.304851 6.799666 0.039098 718 | 85.409575 7.148307 0.040947 719 | 85.515296 6.950653 0.039901 720 | 85.620021 6.130246 0.038043 721 | 85.724747 4.968266 0.033058 722 | 85.829474 3.696352 0.029302 723 | 85.934202 2.656527 0.023933 724 | 86.038930 1.947389 0.020890 725 | 86.143659 1.615420 0.018073 726 | 86.248389 1.379060 0.017501 727 | 86.353120 1.322743 0.015806 728 | 86.457851 1.282204 0.016677 729 | 86.562584 1.248301 0.016229 730 | 86.667317 1.221285 0.016481 731 | 86.773048 1.243329 0.016060 732 | 86.877783 1.234122 0.016448 733 | 86.982519 1.244129 0.016054 734 | 87.087256 1.253512 0.016465 735 | 87.191993 1.249101 0.016168 736 | 87.296731 1.312559 0.017030 737 | 87.401470 1.492964 0.017597 738 | 87.506210 1.756893 0.019806 739 | 87.610951 2.251094 0.021643 740 | 87.715692 2.949544 0.025988 741 | 87.820435 3.877905 0.028928 742 | 87.925178 4.923824 0.033394 743 | 88.030919 6.080783 0.035251 744 | 88.135664 6.788442 0.040192 745 | 88.240410 7.044780 0.039617 746 | 88.345157 6.484641 0.039245 747 | 88.449904 5.605005 0.035498 748 | 88.554653 4.358663 0.031478 749 | 88.659402 3.187207 0.026012 750 | 88.764152 2.296255 0.022437 751 | 88.868903 1.764786 0.019370 752 | 88.973655 1.460559 0.018131 753 | 89.078408 1.335196 0.016775 754 | 89.184159 1.253439 0.016391 755 | 89.288914 1.231925 0.016028 756 | 89.393669 1.190737 0.016161 757 | 89.498426 1.166596 0.015630 758 | 89.603183 1.175460 0.015947 759 | 89.707941 1.191003 0.014273 760 | 89.812700 1.155324 0.015830 761 | 89.917460 1.160838 0.015529 762 | 90.022220 1.124283 0.015543 763 | 90.126982 1.116008 0.015090 764 | 90.231745 1.101004 0.015477 765 | 90.336508 1.124287 0.015334 766 | 90.442270 1.099948 0.015271 767 | 90.547036 1.105566 0.015229 768 | 90.651802 1.099281 0.015608 769 | 90.756569 1.089478 0.014987 770 | 90.861337 1.107359 0.015637 771 | 90.966106 1.095975 0.014832 772 | 91.070876 1.096077 0.015573 773 | 91.175647 1.070466 0.014596 774 | 91.280419 1.105923 0.015339 775 | 91.428099 1.061355 0.014566 776 | 91.532873 1.080652 0.014619 777 | 91.637648 1.091871 0.014776 778 | 91.742424 1.091457 0.014465 779 | 91.847201 1.070543 0.014584 780 | 91.951979 1.089356 0.014701 781 | 92.056758 1.032324 0.014300 782 | 92.161537 1.055927 0.014440 783 | 92.266318 1.071728 0.014919 784 | 92.372098 1.081646 0.014825 785 | 92.476880 1.038343 0.014593 786 | 92.581664 1.075347 0.014556 787 | 92.686448 1.079725 0.014969 788 | 92.791234 1.097652 0.014795 789 | 92.896021 1.110499 0.015019 790 | 93.000808 1.044072 0.014488 791 | 93.105596 1.078851 0.014805 792 | 93.210386 1.095874 0.014664 793 | 93.315176 1.063144 0.014789 794 | 93.419968 1.063759 0.014603 795 | 93.524760 1.052064 0.014581 796 | 93.630552 1.052504 0.014429 797 | 93.735346 1.040814 0.014712 798 | 93.840141 1.081774 0.014569 799 | 93.944938 1.045293 0.014666 800 | 94.049735 1.069190 0.014622 801 | 94.154534 1.063182 0.014936 802 | 94.259333 1.070765 0.014714 803 | 94.364133 1.049234 0.014782 804 | 94.468935 1.076334 0.014762 805 | 94.573737 1.058387 0.014656 806 | 94.678541 1.056490 0.014447 807 | 94.783345 1.034083 0.014454 808 | 94.889149 1.049830 0.014619 809 | 94.993955 1.085802 0.014873 810 | 95.098763 1.101633 0.014686 811 | 95.203571 1.078392 0.014862 812 | 95.308381 1.116170 0.014926 813 | 95.413191 1.055908 0.014904 814 | 95.518003 1.088584 0.014689 815 | 95.622816 1.051376 0.014961 816 | 95.727630 1.093603 0.014671 817 | 95.832444 1.064267 0.014939 818 | 95.937260 1.044776 0.014399 819 | 96.042077 1.059084 0.014988 820 | 96.147893 1.099271 0.014790 821 | 96.252712 1.070043 0.014811 822 | 96.357532 1.096395 0.014587 823 | 96.462353 1.085433 0.015194 824 | 96.567176 1.123311 0.014985 825 | 96.671999 1.061088 0.014915 826 | 96.776823 1.094281 0.014794 827 | 96.881648 1.093203 0.014954 828 | 96.986475 1.078436 0.014610 829 | 97.091302 1.076160 0.015183 830 | 97.196131 1.118699 0.014577 831 | 97.301959 1.079919 0.015027 832 | 97.406790 1.091633 0.014844 833 | 97.511622 1.108137 0.015499 834 | 97.616455 1.111876 0.015126 835 | 97.721289 1.129139 0.015543 836 | 97.826124 1.123062 0.014938 837 | 97.930960 1.118280 0.015190 838 | 98.035797 1.160118 0.015176 839 | 98.160605 1.122332 0.015421 840 | 98.265445 1.138707 0.015827 841 | 98.370286 1.176464 0.015871 842 | 98.475128 1.234287 0.016844 843 | 98.580969 1.335803 0.017257 844 | 98.685813 1.463644 0.018122 845 | 98.790659 1.745852 0.019358 846 | 98.895505 2.233371 0.022524 847 | 99.000353 2.971716 0.025359 848 | 99.105201 3.955407 0.030450 849 | 99.210051 5.007796 0.033643 850 | 99.314902 5.883071 0.037250 851 | 99.419754 6.370467 0.038634 852 | 99.524607 6.086786 0.037949 853 | 99.629462 5.400572 0.035349 854 | 99.734317 4.236353 0.031397 855 | 99.840172 3.167382 0.026282 856 | 99.945030 2.311784 0.023087 857 | 100.049889 1.838119 0.019952 858 | 100.154749 1.524027 0.018622 859 | 100.259610 1.351755 0.017117 860 | 100.364473 1.282592 0.017012 861 | 100.469336 1.230869 0.016257 862 | 100.574201 1.217665 0.016486 863 | 100.679067 1.182379 0.016058 864 | 100.783934 1.153111 0.016043 865 | 100.888802 1.156791 0.015570 866 | 100.993671 1.166640 0.016054 867 | 101.099540 1.154922 0.015515 868 | 101.204412 1.132171 0.015798 869 | 101.309285 1.145970 0.015710 870 | 101.414159 1.110584 0.015636 871 | 101.519034 1.148477 0.016006 872 | 101.623911 1.097759 0.015678 873 | 101.728788 1.115169 0.015318 874 | 101.833667 1.057569 0.015565 875 | 101.938547 1.076825 0.015465 876 | 102.043428 1.092492 0.015823 877 | 102.148311 1.064234 0.015562 878 | 102.253194 1.060640 0.015621 879 | 102.359078 1.076529 0.015562 880 | 102.463964 1.074077 0.015519 881 | 102.568851 1.098605 0.015576 882 | 102.673740 1.094944 0.015740 883 | 102.778629 1.126904 0.015708 884 | 102.883520 1.098028 0.015655 885 | 102.988412 1.127728 0.015552 886 | 103.093306 1.108198 0.015719 887 | 103.198200 1.135605 0.015700 888 | 103.303096 1.083197 0.015606 889 | 103.407993 1.147093 0.015521 890 | 103.512891 1.115037 0.015816 891 | 103.618790 1.127003 0.015533 892 | 103.723690 1.128694 0.016037 893 | 103.828592 1.141998 0.015769 894 | 103.933496 1.094837 0.015406 895 | 104.038400 1.124130 0.015366 896 | 104.143306 1.114878 0.015615 897 | 104.248213 1.139301 0.015703 898 | 104.353121 1.110635 0.015538 899 | 104.458030 1.105733 0.015660 900 | 104.562941 1.102278 0.015753 901 | 104.667853 1.127346 0.015433 902 | 104.772766 1.083823 0.015465 903 | 104.900662 1.094110 0.014543 904 | 105.005578 1.110623 0.015126 905 | 105.110496 1.096878 0.014561 906 | 105.215414 1.074808 0.015190 907 | 105.320334 1.103348 0.014615 908 | 105.425255 1.102778 0.015278 909 | 105.531177 1.118714 0.014647 910 | 105.636101 1.115932 0.015431 911 | 105.741026 1.114871 0.014711 912 | 105.845952 1.130776 0.015358 913 | 105.950879 1.135989 0.015057 914 | 106.055808 1.105152 0.015278 915 | 106.160738 1.147843 0.014972 916 | 106.265670 1.157238 0.015346 917 | 106.370603 1.125796 0.014585 918 | 106.475537 1.123858 0.015254 919 | 106.580472 1.165956 0.015070 920 | 106.686408 1.164867 0.015605 921 | 106.791346 1.208575 0.015146 922 | 106.896286 1.201297 0.016071 923 | 107.001226 1.289066 0.015683 924 | 107.106168 1.344688 0.016641 925 | 107.211112 1.397128 0.016419 926 | 107.316056 1.540279 0.017786 927 | 107.421002 1.875390 0.018884 928 | 107.525950 2.331807 0.022150 929 | 107.630898 3.183538 0.025445 930 | 107.735848 4.318879 0.031080 931 | 107.840799 5.772520 0.034228 932 | 107.946752 6.943948 0.039294 933 | 108.051706 7.664145 0.040194 934 | 108.156661 7.405369 0.040794 935 | 108.261618 6.392318 0.036954 936 | 108.366576 4.999499 0.033130 937 | 108.471535 3.732323 0.027833 938 | 108.576496 2.787365 0.024685 939 | 108.681458 2.136080 0.020504 940 | 108.786421 1.776974 0.019512 941 | 108.891386 1.568215 0.017474 942 | 108.996352 1.412516 0.017141 943 | 109.101320 1.353558 0.016157 944 | 109.207289 1.262000 0.016099 945 | 109.312259 1.245195 0.015811 946 | 109.417231 1.243030 0.016184 947 | 109.522204 1.226256 0.015617 948 | 109.627178 1.189868 0.015676 949 | 109.732154 1.208976 0.015402 950 | 109.837131 1.176759 0.015746 951 | 109.942110 1.218881 0.015263 952 | 110.047090 1.116154 0.015165 953 | 110.152071 1.161427 0.014947 954 | 110.257054 1.135876 0.015414 955 | 110.362038 1.161116 0.015168 956 | 110.468024 1.127832 0.015300 957 | 110.573011 1.143031 0.014984 958 | 110.677999 1.117107 0.014880 959 | 110.782989 1.145701 0.014953 960 | 110.887980 1.084973 0.014817 961 | 110.992973 1.109800 0.014636 962 | 111.097967 1.091292 0.014973 963 | 111.202963 1.121053 0.014329 964 | 111.307960 1.096586 0.014904 965 | 111.412958 1.113103 0.014482 966 | 111.517958 1.093399 0.014749 967 | 111.652960 1.138133 0.015287 968 | 111.758963 1.131254 0.015477 969 | 111.863967 1.144127 0.015197 970 | 111.968973 1.100084 0.015379 971 | 112.073981 1.120506 0.015260 972 | 112.178989 1.111534 0.015305 973 | 112.284000 1.167680 0.015534 974 | 112.389011 1.088820 0.015031 975 | 112.494025 1.132906 0.015236 976 | 112.599039 1.096787 0.015696 977 | 112.704055 1.134178 0.015475 978 | 112.809073 1.096181 0.015510 979 | 112.914092 1.119948 0.015060 980 | 113.020113 1.095506 0.015410 981 | 113.125135 1.126743 0.015097 982 | 113.230158 1.121016 0.015547 983 | 113.335183 1.128847 0.015142 984 | 113.440209 1.100125 0.015422 985 | 113.545237 1.096553 0.015074 986 | 113.650267 1.112749 0.015483 987 | 113.755298 1.123538 0.015189 988 | 113.860330 1.056175 0.015064 989 | 113.965364 1.117961 0.015058 990 | 114.070399 1.101828 0.015271 991 | 114.175436 1.135430 0.015273 992 | 114.281474 1.052313 0.015185 993 | 114.386514 1.101026 0.014998 994 | 114.491556 1.078760 0.015327 995 | 114.596598 1.113428 0.014901 996 | 114.701643 1.120721 0.015499 997 | 114.806688 1.097963 0.014977 998 | 114.911736 1.094371 0.015310 999 | 115.016785 1.101138 0.015216 1000 | 115.121835 1.113226 0.015613 1001 | 115.226887 1.066857 0.015054 1002 | 115.331940 1.095639 0.015633 1003 | 115.437996 1.088000 0.015013 1004 | 115.543052 1.075720 0.015420 1005 | 115.648110 1.071635 0.014695 1006 | 115.753170 1.052419 0.014930 1007 | 115.858231 1.129068 0.015361 1008 | 115.963293 1.097032 0.015538 1009 | 116.068358 1.110271 0.015133 1010 | 116.173423 1.086923 0.015330 1011 | 116.278491 1.082389 0.014955 1012 | 116.383559 1.101130 0.015397 1013 | 116.488630 1.109177 0.015135 1014 | 116.593702 1.096705 0.015571 1015 | 116.699776 1.096890 0.015061 1016 | 116.804851 1.071245 0.015139 1017 | 116.909927 1.132219 0.015155 1018 | 117.015005 1.097050 0.015511 1019 | 117.120085 1.143192 0.015268 1020 | 117.225166 1.109425 0.015464 1021 | 117.330249 1.100609 0.014957 1022 | 117.435334 1.060052 0.014880 1023 | 117.540420 1.103676 0.014999 1024 | 117.645507 1.091990 0.015439 1025 | 117.750596 1.093295 0.014783 1026 | 117.855687 1.114083 0.015519 1027 | 117.961780 1.135698 0.015074 1028 | 118.066874 1.095754 0.015295 1029 | 118.171970 1.113093 0.014751 1030 | 118.277067 1.089072 0.015169 1031 | 118.414196 1.082155 0.013896 1032 | 118.519297 1.079157 0.014198 1033 | 118.625400 1.088650 0.014067 1034 | 118.730504 1.074287 0.014350 1035 | 118.835610 1.061956 0.013796 1036 | 118.940717 1.093396 0.014249 1037 | 119.045826 1.082314 0.014266 1038 | 119.150936 1.093105 0.014320 1039 | 119.256048 1.085344 0.014277 1040 | 119.361162 1.091330 0.014595 1041 | 119.466277 1.079017 0.014541 1042 | 119.571394 1.103341 0.014384 1043 | 119.676513 1.091651 0.014357 1044 | 119.781633 1.093559 0.014525 1045 | 119.887756 1.089106 0.014187 1046 | 119.992880 1.049404 0.014518 1047 | 120.098005 1.091329 0.014246 1048 | 120.203131 1.083268 0.014494 1049 | 120.308260 1.065122 0.014290 1050 | 120.413390 1.038390 0.014343 1051 | 120.518522 1.100427 0.014445 1052 | 120.623655 1.090356 0.014972 1053 | 120.728790 1.039146 0.014121 1054 | 120.833927 1.046300 0.014568 1055 | 120.939065 1.034400 0.014056 1056 | 121.044205 1.049862 0.014739 1057 | 121.150348 1.067547 0.014173 1058 | 121.255491 1.073879 0.014646 1059 | 121.360636 1.084312 0.014568 1060 | 121.465783 1.058475 0.014323 1061 | 121.570931 1.098903 0.014226 1062 | 121.676081 1.137615 0.014965 1063 | 121.781233 1.085560 0.014124 1064 | 121.886386 1.131789 0.014251 1065 | 121.991541 1.105882 0.014267 1066 | 122.096698 1.115205 0.014400 1067 | 122.201857 1.108624 0.014315 1068 | 122.307017 1.133506 0.014344 1069 | 122.413180 1.118368 0.014611 1070 | 122.518344 1.134569 0.014456 1071 | 122.623509 1.139788 0.014834 1072 | 122.728676 1.131418 0.014587 1073 | 122.833845 1.247504 0.015471 1074 | 122.939015 1.289535 0.015529 1075 | 123.044187 1.396423 0.016454 1076 | 123.149361 1.533531 0.016837 1077 | 123.254536 1.843010 0.018915 1078 | 123.359714 2.237104 0.020461 1079 | 123.464893 2.718780 0.022805 1080 | 123.570073 3.183204 0.024714 1081 | 123.676257 3.354778 0.025704 1082 | 123.781442 3.215084 0.024721 1083 | 123.886627 2.899357 0.023828 1084 | 123.991815 2.386517 0.021219 1085 | 124.097004 1.948729 0.019387 1086 | 124.202195 1.675173 0.017564 1087 | 124.307388 1.472086 0.016890 1088 | 124.412583 1.368023 0.016077 1089 | 124.517779 1.275928 0.015383 1090 | 124.622977 1.217661 0.014764 1091 | 124.728177 1.176969 0.014770 1092 | 124.833379 1.191798 0.014359 1093 | 124.939584 1.176180 0.014501 1094 | 125.044789 1.152451 0.014662 1095 | 125.167029 1.199063 0.015473 1096 | 125.272238 1.116106 0.015229 1097 | 125.377449 1.143072 0.015201 1098 | 125.483664 1.171137 0.016062 1099 | 125.588878 1.164949 0.015407 1100 | 125.694094 1.145007 0.015532 1101 | 125.799312 1.152324 0.015414 1102 | 125.904531 1.159540 0.015532 1103 | 126.009752 1.182750 0.015638 1104 | 126.114976 1.132472 0.015751 1105 | 126.220201 1.145980 0.015277 1106 | 126.325427 1.162234 0.015812 1107 | 126.430656 1.202003 0.015575 1108 | 126.535886 1.164637 0.015625 1109 | 126.641118 1.271493 0.015666 1110 | 126.747354 1.296445 0.016621 1111 | 126.852590 1.465368 0.017289 1112 | 126.957828 1.556693 0.018416 1113 | 127.063067 1.501209 0.017424 1114 | 127.168308 1.451573 0.017467 1115 | 127.273551 1.392586 0.016844 1116 | 127.378796 1.251523 0.016355 1117 | 127.484042 1.228700 0.015655 1118 | 127.589291 1.155991 0.015885 1119 | 127.694541 1.172568 0.015636 1120 | 127.799793 1.155821 0.015831 1121 | 127.905047 1.142055 0.015241 1122 | 128.011305 1.146634 0.015793 1123 | 128.116563 1.154948 0.015163 1124 | 128.221822 1.087303 0.014794 1125 | 128.327084 1.153477 0.015159 1126 | 128.432347 1.115857 0.015271 1127 | 128.537612 1.169159 0.015159 1128 | 128.642878 1.143010 0.015248 1129 | 128.748147 1.146605 0.014756 1130 | 128.853418 1.115613 0.015243 1131 | 128.958690 1.173973 0.014816 1132 | 129.063964 1.112691 0.015280 1133 | 129.169240 1.138103 0.015083 1134 | 129.275521 1.148977 0.015447 1135 | 129.380801 1.172780 0.015376 1136 | 129.486082 1.149247 0.015453 1137 | 129.591366 1.165941 0.015330 1138 | 129.696651 1.160197 0.015670 1139 | 129.801939 1.158666 0.015137 1140 | 129.907228 1.141456 0.015319 1141 | 130.012519 1.168564 0.014821 1142 | 130.117812 1.155478 0.015376 1143 | 130.223107 1.178632 0.015391 1144 | 130.328404 1.172876 0.015511 1145 | 130.433702 1.176620 0.015214 1146 | 130.540006 1.158018 0.015536 1147 | 130.645308 1.172975 0.015062 1148 | 130.750612 1.160741 0.015566 1149 | 130.855918 1.203341 0.015460 1150 | 130.961227 1.182981 0.015358 1151 | 131.066537 1.183262 0.015453 1152 | 131.171849 1.169677 0.015571 1153 | 131.277162 1.232226 0.015490 1154 | 131.382478 1.206841 0.015764 1155 | 131.487796 1.243018 0.015367 1156 | 131.593116 1.205251 0.015259 1157 | 131.698437 1.219447 0.014992 1158 | 131.804764 1.214286 0.015336 1159 | 131.935167 1.189477 0.015130 1160 | 132.040495 1.199253 0.015408 1161 | 132.145824 1.204871 0.014940 1162 | 132.251156 1.212660 0.015353 1163 | 132.356490 1.239507 0.015381 1164 | 132.461825 1.247758 0.015794 1165 | 132.567163 1.263150 0.015991 1166 | 132.672502 1.249513 0.015972 1167 | 132.777843 1.289202 0.015814 1168 | 132.883187 1.267689 0.016333 1169 | 132.988532 1.314720 0.016092 1170 | 133.094883 1.357281 0.016474 1171 | 133.200232 1.375037 0.016491 1172 | 133.305583 1.474483 0.017070 1173 | 133.410936 1.588244 0.017490 1174 | 133.516291 1.634667 0.018329 1175 | 133.621648 1.847682 0.019142 1176 | 133.727007 2.021738 0.020506 1177 | 133.832368 2.446130 0.021837 1178 | 133.937731 2.968798 0.024988 1179 | 134.043096 3.864356 0.027704 1180 | 134.148463 5.117453 0.033323 1181 | 134.254836 6.734989 0.038228 1182 | 134.360207 8.343607 0.043121 1183 | 134.465580 9.451573 0.045505 1184 | 134.570954 9.745248 0.046487 1185 | 134.676331 8.889987 0.043273 1186 | 134.781710 7.477459 0.040008 1187 | 134.887091 6.068643 0.034264 1188 | 134.992474 4.733172 0.031205 1189 | 135.097859 3.669723 0.026654 1190 | 135.203246 2.910470 0.024066 1191 | 135.308635 2.348373 0.021498 1192 | 135.414026 2.012326 0.020415 1193 | 135.520423 1.829428 0.018767 1194 | 135.625818 1.737531 0.018726 1195 | 135.731215 1.642612 0.017534 1196 | 135.836614 1.577743 0.017926 1197 | 135.942015 1.495081 0.017652 1198 | 136.047418 1.467397 0.017520 1199 | 136.152823 1.444969 0.017156 1200 | 136.258230 1.431771 0.017322 1201 | 136.363639 1.403278 0.016740 1202 | 136.469051 1.368096 0.016979 1203 | 136.574464 1.360740 0.016540 1204 | 136.679879 1.354582 0.016692 1205 | 136.786301 1.366638 0.016205 1206 | 136.891720 1.316352 0.016710 1207 | 136.997142 1.380101 0.016735 1208 | 137.102565 1.363934 0.016885 1209 | 137.207991 1.411905 0.016917 1210 | 137.313418 1.440232 0.017303 1211 | 137.418848 1.485357 0.017492 1212 | 137.524280 1.516038 0.018086 1213 | 137.629714 1.605280 0.018144 1214 | 137.735150 1.739935 0.019277 1215 | 137.840588 1.988327 0.020270 1216 | 137.946028 2.263960 0.021921 1217 | 138.052474 2.741006 0.023424 1218 | 138.157918 3.377455 0.026695 1219 | 138.263365 4.227734 0.029179 1220 | 138.368813 5.156673 0.032552 1221 | 138.474264 5.949769 0.035059 1222 | 138.579716 6.230566 0.037167 1223 | 138.703249 6.068352 0.037436 1224 | 138.808706 5.485429 0.035239 1225 | 138.914166 4.734505 0.032894 1226 | 139.019627 3.870663 0.028910 1227 | 139.125090 3.217779 0.026590 1228 | 139.230556 2.709777 0.024209 1229 | 139.336024 2.259900 0.022102 1230 | 139.441493 1.984879 0.020643 1231 | 139.546965 1.806703 0.019987 1232 | 139.652439 1.655864 0.018887 1233 | 139.757915 1.575503 0.018549 1234 | 139.863394 1.509548 0.017954 1235 | 139.969878 1.449052 0.017616 1236 | 140.075361 1.396298 0.016999 1237 | 140.180846 1.394782 0.017283 1238 | 140.286332 1.415245 0.017494 1239 | 140.391821 1.327114 0.016763 1240 | 140.497312 1.345023 0.017023 1241 | 140.602806 1.316200 0.016933 1242 | 140.708301 1.313549 0.016624 1243 | 140.813798 1.275915 0.016408 1244 | 140.919298 1.271624 0.016520 1245 | 141.024800 1.249002 0.016493 1246 | 141.130304 1.251504 0.016116 1247 | 141.236814 1.225358 0.016266 1248 | 141.342323 1.263068 0.016440 1249 | 141.447833 1.220751 0.016447 1250 | 141.553346 1.246722 0.016539 1251 | 141.658860 1.205027 0.016190 1252 | 141.764377 1.219512 0.016186 1253 | 141.869896 1.246484 0.016333 1254 | 141.975418 1.204408 0.015831 1255 | 142.080941 1.202131 0.015867 1256 | 142.186467 1.175195 0.015904 1257 | 142.291994 1.242998 0.016135 1258 | 142.397524 1.209917 0.016109 1259 | 142.504062 1.248130 0.016059 1260 | 142.609596 1.225971 0.016370 1261 | 142.715133 1.245914 0.016280 1262 | 142.820671 1.222189 0.016040 1263 | 142.926212 1.223690 0.016225 1264 | 143.031755 1.190591 0.016047 1265 | 143.137301 1.244572 0.016230 1266 | 143.242848 1.241398 0.016477 1267 | 143.348398 1.223696 0.016137 1268 | 143.453950 1.216041 0.016280 1269 | 143.559504 1.219989 0.016155 1270 | 143.665060 1.240745 0.016629 1271 | 143.771624 1.219826 0.016126 1272 | 143.877185 1.205224 0.016282 1273 | 143.982748 1.209563 0.016057 1274 | 144.088314 1.175288 0.016036 1275 | 144.193881 1.219154 0.016099 1276 | 144.299451 1.191139 0.016292 1277 | 144.405023 1.205480 0.016093 1278 | 144.510597 1.184734 0.016081 1279 | 144.616173 1.188260 0.016358 1280 | 144.721752 1.124234 0.015921 1281 | 144.827333 1.165788 0.015796 1282 | 144.932916 1.175712 0.016408 1283 | 145.039507 1.160031 0.015824 1284 | 145.145095 1.159381 0.016090 1285 | 145.250685 1.143324 0.015655 1286 | 145.356277 1.156861 0.016109 1287 | 145.507127 1.147245 0.015020 1288 | 145.612725 1.160174 0.015690 1289 | 145.718325 1.161358 0.015147 1290 | 145.823927 1.154605 0.015452 1291 | 145.929531 1.200307 0.015226 1292 | 146.035138 1.143049 0.015507 1293 | 146.140747 1.205872 0.015590 1294 | 146.247364 1.145451 0.015487 1295 | 146.352978 1.190162 0.015568 1296 | 146.458594 1.182400 0.015955 1297 | 146.564212 1.204234 0.015604 1298 | 146.669832 1.168764 0.015581 1299 | 146.775455 1.195703 0.015525 1300 | 146.881080 1.199353 0.015892 1301 | 146.986707 1.214994 0.015609 1302 | 147.092337 1.178101 0.016017 1303 | 147.197969 1.186431 0.015527 1304 | 147.303603 1.182251 0.015905 1305 | 147.409240 1.188511 0.015556 1306 | 147.515885 1.201620 0.016003 1307 | 147.621526 1.212779 0.015801 1308 | 147.727169 1.181135 0.015817 1309 | 147.832815 1.184817 0.015496 1310 | 147.938463 1.215308 0.016005 1311 | 148.044114 1.197059 0.015873 1312 | 148.149767 1.232877 0.016222 1313 | 148.255422 1.235511 0.015340 1314 | 148.361079 1.212328 0.015637 1315 | 148.466739 1.227981 0.015317 1316 | 148.572401 1.244155 0.016138 1317 | 148.678065 1.218264 0.015259 1318 | 148.784739 1.220951 0.015527 1319 | 148.890408 1.279856 0.016565 1320 | 148.996079 1.235939 0.016357 1321 | 149.101753 1.246732 0.016400 1322 | 149.207429 1.190796 0.015865 1323 | 149.313108 1.227981 0.016307 1324 | 149.418788 1.214147 0.016413 1325 | 149.524472 1.263875 0.016360 1326 | 149.630157 1.250158 0.016281 1327 | 149.735845 1.262244 0.016589 1328 | 149.841536 1.230445 0.016412 1329 | 149.947228 1.246531 0.016352 1330 | 150.053930 1.259202 0.016584 1331 | 150.159627 1.233785 0.016196 1332 | 150.265327 1.234174 0.016415 1333 | 150.371029 1.231420 0.016049 1334 | 150.476734 1.212019 0.016113 1335 | 150.582441 1.270828 0.016506 1336 | 150.688150 1.255807 0.016419 1337 | 150.793862 1.271809 0.016661 1338 | 150.899576 1.269923 0.016650 1339 | 151.005293 1.262645 0.016362 1340 | 151.111012 1.260515 0.016523 1341 | 151.216733 1.258722 0.016158 1342 | 151.323463 1.214441 0.016116 1343 | 151.429190 1.251564 0.016377 1344 | 151.534918 1.260109 0.016980 1345 | 151.640649 1.258608 0.016314 1346 | 151.746382 1.269542 0.016436 1347 | 151.852118 1.256196 0.016332 1348 | 151.957856 1.228512 0.016277 1349 | 152.063597 1.265894 0.016222 1350 | 152.169340 1.256962 0.016620 1351 | 152.310335 1.211110 0.016606 1352 | 152.416083 1.243351 0.017052 1353 | 152.522841 1.258004 0.016782 1354 | 152.628595 1.239889 0.017128 1355 | 152.734351 1.264015 0.016913 1356 | 152.840110 1.255490 0.017199 1357 | 152.945870 1.257872 0.016858 1358 | 153.051634 1.214779 0.017024 1359 | 153.157399 1.267976 0.017010 1360 | 153.263168 1.245770 0.016949 1361 | 153.368938 1.286718 0.017171 1362 | 153.474711 1.225923 0.016908 1363 | 153.580487 1.245381 0.016855 1364 | 153.686265 1.250447 0.017160 1365 | 153.793053 1.233684 0.016762 1366 | 153.898836 1.257051 0.017329 1367 | 154.004621 1.283000 0.017093 1368 | 154.110409 1.221965 0.017110 1369 | 154.216200 1.270623 0.016958 1370 | 154.321993 1.243720 0.017140 1371 | 154.427788 1.267985 0.017006 1372 | 154.533586 1.229762 0.017092 1373 | 154.639386 1.294483 0.017256 1374 | 154.745189 1.262044 0.017369 1375 | 154.850994 1.279208 0.016993 1376 | 154.956802 1.259168 0.017262 1377 | 155.063620 1.265007 0.016792 1378 | 155.169433 1.273164 0.017316 1379 | 155.275248 1.281453 0.016772 1380 | 155.381066 1.231537 0.017000 1381 | 155.486886 1.263639 0.016958 1382 | 155.592709 1.226650 0.016949 1383 | 155.698534 1.248284 0.017139 1384 | 155.804362 1.229768 0.016470 1385 | 155.910192 1.225570 0.017087 1386 | 156.016025 1.275124 0.016692 1387 | 156.121860 1.241441 0.017115 1388 | 156.227698 1.245414 0.016763 1389 | 156.334546 1.222016 0.017056 1390 | 156.440389 1.227691 0.016571 1391 | 156.546235 1.218438 0.017087 1392 | 156.652083 1.227068 0.016733 1393 | 156.757933 1.201480 0.017026 1394 | 156.863786 1.191617 0.016502 1395 | 156.969642 1.206548 0.016944 1396 | 157.075500 1.204432 0.016524 1397 | 157.181361 1.167823 0.016478 1398 | 157.287224 1.209262 0.016548 1399 | 157.393089 1.181710 0.016713 1400 | 157.498958 1.200174 0.016496 1401 | 157.605837 1.179280 0.016517 1402 | 157.711710 1.239941 0.016741 1403 | 157.817586 1.238268 0.017072 1404 | 157.923465 1.209010 0.016467 1405 | 158.029346 1.223405 0.016666 1406 | 158.135230 1.229272 0.016380 1407 | 158.241116 1.241598 0.016890 1408 | 158.347005 1.261467 0.016604 1409 | 158.452896 1.263265 0.016784 1410 | 158.558790 1.327106 0.017133 1411 | 158.664687 1.307777 0.016992 1412 | 158.770586 1.363044 0.016976 1413 | 158.877496 1.392333 0.017438 1414 | 158.983401 1.475306 0.017536 1415 | -------------------------------------------------------------------------------- /quinacridone-beta.cif: -------------------------------------------------------------------------------- 1 | # Attachment 'beta_chin.CIF' 2 | 3 | data_0231 4 | _database_code_depnum_ccdc_archive 'CCDC 620258' 5 | 6 | _audit_creation_method 'SHELXTL-plus (Sheldrick, 1997)' 7 | _chemical_name_systematic 8 | ; 9 | 7,14-dioxo-5,7,12,14-tetrahydro-chinolino-[2,3-b]-acridin 10 | ; 11 | _chemical_name_common 12 | 'beta-quinacridone (Pigment Violet 19, beta phase)' 13 | _chemical_melting_point ? 14 | _chemical_formula_moiety ? 15 | _chemical_formula_sum 'C20 H12 N2 O2' 16 | _chemical_formula_weight 312.32 17 | 18 | loop_ 19 | _atom_type_symbol 20 | _atom_type_description 21 | _atom_type_scat_dispersion_real 22 | _atom_type_scat_dispersion_imag 23 | _atom_type_scat_source 24 | C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 25 | H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 26 | N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 27 | O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 28 | 29 | _symmetry_cell_setting monoclinic 30 | _symmetry_space_group_name_H-M P2(1)/c 31 | 32 | loop_ 33 | _symmetry_equiv_pos_as_xyz 34 | 'x, y, z' 35 | 'x, -y+1/2, z+1/2' 36 | '-x, -y, -z' 37 | '-x, y-1/2, -z-1/2' 38 | 39 | _cell_length_a 5.692(1) 40 | _cell_length_b 3.975(1) 41 | _cell_length_c 30.02(4) 42 | _cell_angle_alpha 90.00 43 | _cell_angle_beta 96.76(6) 44 | _cell_angle_gamma 90.00 45 | _cell_volume 674.5(9) 46 | _cell_formula_units_Z 2 47 | _cell_measurement_temperature 293(2) 48 | _cell_measurement_reflns_used 18 49 | _cell_measurement_theta_min 3.5 50 | _cell_measurement_theta_max 11 51 | 52 | _exptl_crystal_description 'very thin crystals' 53 | _exptl_crystal_colour red-violet 54 | _exptl_crystal_size_max 0.45 55 | _exptl_crystal_size_mid 0.17 56 | _exptl_crystal_size_min 0.05 57 | _exptl_crystal_density_meas 1.54 58 | _exptl_crystal_density_diffrn 1.538 59 | _exptl_crystal_density_method 60 | ; 61 | suspension in aqueous K(2)HgJ(4)-solution 62 | ; 63 | _exptl_crystal_F_000 324 64 | _exptl_absorpt_coefficient_mu 0.101 65 | _exptl_absorpt_correction_type ? 66 | _exptl_absorpt_correction_T_min ? 67 | _exptl_absorpt_correction_T_max ? 68 | _exptl_absorpt_process_details ? 69 | 70 | _exptl_special_details 71 | ; 72 | The crystal was fixed in a Mark tube by a tiny bit of grease. 73 | ; 74 | 75 | _diffrn_ambient_temperature 293(2) 76 | _diffrn_radiation_wavelength 0.71070 77 | _diffrn_radiation_type MoK\a 78 | _diffrn_radiation_source 'fine-focus sealed tube' 79 | _diffrn_radiation_monochromator graphite 80 | _diffrn_measurement_device_type 81 | ; 82 | computer controlled 4-circle diffractometer P3 (Nicolet) 83 | with a scintillation counter 84 | ; 85 | 86 | _diffrn_measurement_method 'omega scan' 87 | _diffrn_detector_area_resol_mean ? 88 | _diffrn_standards_number 1 89 | _diffrn_standards_interval_count '68 reflections' 90 | _diffrn_standards_interval_time ? 91 | _diffrn_standards_decay_% 'no decay' 92 | _diffrn_reflns_number 2124 93 | _diffrn_reflns_av_R_equivalents 0.1302 94 | _diffrn_reflns_av_sigmaI/netI 0.1753 95 | _diffrn_reflns_limit_h_min -6 96 | _diffrn_reflns_limit_h_max 6 97 | _diffrn_reflns_limit_k_min 0 98 | _diffrn_reflns_limit_k_max 4 99 | _diffrn_reflns_limit_l_min -34 100 | _diffrn_reflns_limit_l_max 34 101 | _diffrn_reflns_theta_min 2.73 102 | _diffrn_reflns_theta_max 24.00 103 | _reflns_number_total 1064 104 | _reflns_number_gt 363 105 | _reflns_threshold_expression >2sigma(I) 106 | 107 | _computing_data_collection 'Nicolet software' 108 | _computing_cell_refinement 'Nicolet software' 109 | _computing_data_reduction 'Nicolet software' 110 | _computing_structure_solution 'SHELXTL-plus (Sheldrick, 1997)' 111 | _computing_structure_refinement 'SHELXTL-plus (Sheldrick, 1997)' 112 | _computing_molecular_graphics 'SHELXTL-plus (Sheldrick, 1997)' 113 | _computing_publication_material 'SHELXTL-plus (Sheldrick, 1997)' 114 | 115 | _refine_special_details 116 | ; 117 | Refinement of F^2^ against ALL reflections. The weighted R-factor wR and 118 | goodness of fit S are based on F^2^, conventional R-factors R are based 119 | on F, with F set to zero for negative F^2^. The threshold expression of 120 | F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 121 | not relevant to the choice of reflections for refinement. R-factors based 122 | on F^2^ are statistically about twice as large as those based on F, and R- 123 | factors based on ALL data will be even larger. 124 | ; 125 | 126 | _refine_ls_structure_factor_coef Fsqd 127 | _refine_ls_matrix_type full 128 | _refine_ls_weighting_scheme calc 129 | _refine_ls_weighting_details 130 | 'calc w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 131 | _atom_sites_solution_primary direct 132 | _atom_sites_solution_secondary difmap 133 | _atom_sites_solution_hydrogens geom 134 | _refine_ls_hydrogen_treatment mixed 135 | _refine_ls_extinction_method none 136 | _refine_ls_extinction_coef ? 137 | _refine_ls_number_reflns 1064 138 | _refine_ls_number_parameters 109 139 | _refine_ls_number_restraints 0 140 | _refine_ls_R_factor_all 0.1997 141 | _refine_ls_R_factor_gt 0.0898 142 | _refine_ls_wR_factor_ref 0.2728 143 | _refine_ls_wR_factor_gt 0.2057 144 | _refine_ls_goodness_of_fit_ref 0.908 145 | _refine_ls_restrained_S_all 0.908 146 | _refine_ls_shift/su_max 0.000 147 | _refine_ls_shift/su_mean 0.000 148 | 149 | loop_ 150 | _atom_site_label 151 | _atom_site_type_symbol 152 | _atom_site_fract_x 153 | _atom_site_fract_y 154 | _atom_site_fract_z 155 | _atom_site_U_iso_or_equiv 156 | _atom_site_adp_type 157 | _atom_site_occupancy 158 | _atom_site_symmetry_multiplicity 159 | _atom_site_calc_flag 160 | _atom_site_refinement_flags 161 | _atom_site_disorder_assembly 162 | _atom_site_disorder_group 163 | O1 O 0.2030(8) 0.4159(15) 0.08727(15) 0.0593(17) Uani 1 1 d . . . 164 | N1 N 0.7900(9) -0.1576(17) 0.07783(18) 0.0466(18) Uani 1 1 d . . . 165 | H1 H 0.9147 -0.2762 0.0758 0.046 Uiso 1 1 calc R . . 166 | C01 C 0.4916(13) 0.221(2) 0.1677(2) 0.057(2) Uani 1 1 d . . . 167 | H01 H 0.3580 0.3469 0.1717 0.059 Uiso 1 1 calc R . . 168 | C02 C 0.6420(13) 0.125(2) 0.2043(3) 0.059(2) Uani 1 1 d . . . 169 | H02 H 0.6062 0.1754 0.2330 0.077 Uiso 1 1 calc R . . 170 | C03 C 0.8501(12) -0.050(2) 0.1986(2) 0.056(2) Uani 1 1 d . . . 171 | H03 H 0.9560 -0.1030 0.2236 0.073 Uiso 1 1 calc R . . 172 | C04 C 0.9001(12) -0.143(2) 0.1572(2) 0.053(2) Uani 1 1 d . . . 173 | H04 H 1.0386 -0.2599 0.1539 0.065 Uiso 1 1 calc R . . 174 | C05 C 0.7430(10) -0.062(2) 0.1197(2) 0.046(2) Uani 1 1 d . . . 175 | C06 C 0.5353(11) 0.133(2) 0.1242(2) 0.046(2) Uani 1 1 d . . . 176 | C07 C 0.6497(10) -0.076(2) 0.0385(2) 0.0425(19) Uani 1 1 d . . . 177 | C08 C 0.4406(11) 0.110(2) 0.0414(2) 0.0411(18) Uani 1 1 d . . . 178 | C09 C 0.3805(12) 0.228(2) 0.0847(2) 0.0429(19) Uani 1 1 d . . . 179 | C10 C 0.2955(11) 0.181(2) 0.0021(2) 0.043(2) Uani 1 1 d . . . 180 | H10 H 0.1573 0.3033 0.0036 0.057 Uiso 1 1 calc R . . 181 | 182 | loop_ 183 | _atom_site_aniso_label 184 | _atom_site_aniso_U_11 185 | _atom_site_aniso_U_22 186 | _atom_site_aniso_U_33 187 | _atom_site_aniso_U_23 188 | _atom_site_aniso_U_13 189 | _atom_site_aniso_U_12 190 | O1 0.038(3) 0.084(4) 0.056(3) -0.006(3) 0.009(2) 0.015(3) 191 | N1 0.036(3) 0.056(5) 0.047(4) 0.010(3) 0.001(3) 0.010(3) 192 | C01 0.048(4) 0.083(7) 0.041(4) 0.002(5) 0.011(3) 0.004(5) 193 | C02 0.066(5) 0.063(6) 0.052(5) 0.004(5) 0.018(4) -0.008(5) 194 | C03 0.053(4) 0.052(6) 0.061(5) -0.004(5) 0.001(4) 0.014(5) 195 | C04 0.041(4) 0.064(6) 0.050(4) 0.003(5) -0.007(3) 0.009(4) 196 | C05 0.029(3) 0.076(7) 0.034(4) 0.001(4) 0.003(3) 0.001(4) 197 | C06 0.029(3) 0.064(6) 0.046(4) 0.009(5) 0.001(3) 0.002(4) 198 | C07 0.030(3) 0.047(5) 0.050(4) 0.013(4) 0.002(3) 0.002(4) 199 | C08 0.034(3) 0.051(5) 0.039(4) -0.005(4) 0.006(3) -0.004(4) 200 | C09 0.040(4) 0.043(5) 0.046(4) 0.001(4) 0.007(3) 0.000(4) 201 | C10 0.031(3) 0.052(6) 0.047(4) 0.000(4) 0.009(3) 0.008(4) 202 | 203 | _geom_special_details 204 | ; 205 | All esds (except the esd in the dihedral angle between two l.s. planes) 206 | are estimated using the full covariance matrix. The cell esds are taken 207 | into account individually in the estimation of esds in distances, angles 208 | and torsion angles; correlations between esds in cell parameters are only 209 | used when they are defined by crystal symmetry. An approximate (isotropic) 210 | treatment of cell esds is used for estimating esds involving l.s. planes. 211 | ; 212 | 213 | loop_ 214 | _geom_bond_atom_site_label_1 215 | _geom_bond_atom_site_label_2 216 | _geom_bond_distance 217 | _geom_bond_site_symmetry_2 218 | _geom_bond_publ_flag 219 | O1 C09 1.265(8) . ? 220 | N1 C05 1.370(8) . ? 221 | N1 C07 1.384(8) . ? 222 | N1 H1 0.8600 . ? 223 | C01 C02 1.365(9) . ? 224 | C01 C06 1.401(9) . ? 225 | C01 H01 0.9300 . ? 226 | C02 C03 1.401(10) . ? 227 | C02 H02 0.9300 . ? 228 | C03 C04 1.359(8) . ? 229 | C03 H03 0.9300 . ? 230 | C04 C05 1.389(8) . ? 231 | C04 H04 0.9300 . ? 232 | C05 C06 1.433(10) . ? 233 | C06 C09 1.442(9) . ? 234 | C07 C10 1.360(9) 3_655 ? 235 | C07 C08 1.413(9) . ? 236 | C08 C10 1.387(9) . ? 237 | C08 C09 1.459(9) . ? 238 | C10 C07 1.360(9) 3_655 ? 239 | C10 H10 0.9300 . ? 240 | 241 | loop_ 242 | _geom_angle_atom_site_label_1 243 | _geom_angle_atom_site_label_2 244 | _geom_angle_atom_site_label_3 245 | _geom_angle 246 | _geom_angle_site_symmetry_1 247 | _geom_angle_site_symmetry_3 248 | _geom_angle_publ_flag 249 | C05 N1 C07 124.2(6) . . ? 250 | C05 N1 H1 117.9 . . ? 251 | C07 N1 H1 117.9 . . ? 252 | C02 C01 C06 121.1(7) . . ? 253 | C02 C01 H01 119.5 . . ? 254 | C06 C01 H01 119.5 . . ? 255 | C01 C02 C03 120.0(7) . . ? 256 | C01 C02 H02 120.0 . . ? 257 | C03 C02 H02 120.0 . . ? 258 | C04 C03 C02 121.2(7) . . ? 259 | C04 C03 H03 119.4 . . ? 260 | C02 C03 H03 119.4 . . ? 261 | C03 C04 C05 119.5(7) . . ? 262 | C03 C04 H04 120.2 . . ? 263 | C05 C04 H04 120.2 . . ? 264 | N1 C05 C04 120.1(7) . . ? 265 | N1 C05 C06 119.3(6) . . ? 266 | C04 C05 C06 120.6(6) . . ? 267 | C01 C06 C05 117.5(6) . . ? 268 | C01 C06 C09 122.8(7) . . ? 269 | C05 C06 C09 119.7(6) . . ? 270 | C10 C07 N1 121.5(7) 3_655 . ? 271 | C10 C07 C08 120.1(6) 3_655 . ? 272 | N1 C07 C08 118.4(6) . . ? 273 | C10 C08 C07 118.3(6) . . ? 274 | C10 C08 C09 120.9(7) . . ? 275 | C07 C08 C09 120.7(6) . . ? 276 | O1 C09 C06 121.3(7) . . ? 277 | O1 C09 C08 121.0(6) . . ? 278 | C06 C09 C08 117.6(7) . . ? 279 | C07 C10 C08 121.6(6) 3_655 . ? 280 | C07 C10 H10 119.2 3_655 . ? 281 | C08 C10 H10 119.2 . . ? 282 | 283 | loop_ 284 | _geom_torsion_atom_site_label_1 285 | _geom_torsion_atom_site_label_2 286 | _geom_torsion_atom_site_label_3 287 | _geom_torsion_atom_site_label_4 288 | _geom_torsion 289 | _geom_torsion_site_symmetry_1 290 | _geom_torsion_site_symmetry_2 291 | _geom_torsion_site_symmetry_3 292 | _geom_torsion_site_symmetry_4 293 | _geom_torsion_publ_flag 294 | C06 C01 C02 C03 3.3(13) . . . . ? 295 | C01 C02 C03 C04 -3.6(13) . . . . ? 296 | C02 C03 C04 C05 0.4(13) . . . . ? 297 | C07 N1 C05 C04 -177.0(8) . . . . ? 298 | C07 N1 C05 C06 0.6(11) . . . . ? 299 | C03 C04 C05 N1 -179.2(8) . . . . ? 300 | C03 C04 C05 C06 3.1(12) . . . . ? 301 | C02 C01 C06 C05 0.2(12) . . . . ? 302 | C02 C01 C06 C09 179.8(8) . . . . ? 303 | N1 C05 C06 C01 178.9(7) . . . . ? 304 | C04 C05 C06 C01 -3.4(12) . . . . ? 305 | N1 C05 C06 C09 -0.7(12) . . . . ? 306 | C04 C05 C06 C09 177.0(7) . . . . ? 307 | C05 N1 C07 C10 -179.4(8) . . . 3_655 ? 308 | C05 N1 C07 C08 -1.9(11) . . . . ? 309 | C10 C07 C08 C10 0.0(12) 3_655 . . . ? 310 | N1 C07 C08 C10 -177.6(7) . . . . ? 311 | C10 C07 C08 C09 -179.3(7) 3_655 . . . ? 312 | N1 C07 C08 C09 3.1(10) . . . . ? 313 | C01 C06 C09 O1 4.4(12) . . . . ? 314 | C05 C06 C09 O1 -176.0(7) . . . . ? 315 | C01 C06 C09 C08 -177.7(7) . . . . ? 316 | C05 C06 C09 C08 1.9(11) . . . . ? 317 | C10 C08 C09 O1 -4.5(11) . . . . ? 318 | C07 C08 C09 O1 174.7(7) . . . . ? 319 | C10 C08 C09 C06 177.6(7) . . . . ? 320 | C07 C08 C09 C06 -3.2(10) . . . . ? 321 | C07 C08 C10 C07 0.0(12) . . . 3_655 ? 322 | C09 C08 C10 C07 179.3(7) . . . 3_655 ? 323 | 324 | loop_ 325 | _geom_hbond_atom_site_label_D 326 | _geom_hbond_atom_site_label_H 327 | _geom_hbond_atom_site_label_A 328 | _geom_hbond_distance_DH 329 | _geom_hbond_distance_HA 330 | _geom_hbond_distance_DA 331 | _geom_hbond_angle_DHA 332 | _geom_hbond_site_symmetry_A 333 | N1 H1 O1 0.86 2.04 2.885(8) 165.9 1_645 334 | 335 | _diffrn_measured_fraction_theta_max 0.999 336 | _diffrn_reflns_theta_full 24.00 337 | _diffrn_measured_fraction_theta_full 0.999 338 | _refine_diff_density_max 0.276 339 | _refine_diff_density_min -0.300 340 | _refine_diff_density_rms 0.077 341 | -------------------------------------------------------------------------------- /wip/07-Fit-Naphthalene-PDF-simple.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | 3 | from pyobjcryst import loadCrystal 4 | from diffpy.srfit.pdf import PDFContribution 5 | from diffpy.srfit.fitbase import Profile, FitRecipe, FitResults 6 | 7 | nphcrystal = loadCrystal('naphthalene.cif') 8 | 9 | pdfcntb = PDFContribution('pdfcntb') 10 | pdfcntb.loadData('naphthalene.gr') 11 | pdfcntb.qdamp = 0.06 12 | pdfcntb.setCalculationRange(1.1, 25) 13 | pdfcntb.addStructure('nph', nphcrystal) 14 | 15 | nphfit = FitRecipe() 16 | nphfit.clearFitHooks() 17 | nphfit.addContribution(pdfcntb) 18 | 19 | nphfit.addVar(pdfcntb.scale, name='scale') 20 | nphfit.addVar(pdfcntb.nph.delta2, value=1.0) 21 | nphase = pdfcntb.nph.phase 22 | # unit cell parameters 23 | nphfit.addVar(nphase.a) 24 | nphfit.addVar(nphase.b) 25 | nphfit.addVar(nphase.c) 26 | # cell-angle beta is in radians in ObjCryst Crystal 27 | # we will refine angle in degrees. 28 | nphfit.newVar('beta', value=np.degrees(nphase.beta.value)) 29 | nphfit.constrain(nphase.beta, 'radians(beta)') 30 | # all carbon species have the same displacement parameter, 31 | # it is sufficient to add constraint for the C1 atom 32 | nphfit.addVar(nphase.C1.Biso, name='Biso', value=1.0) 33 | 34 | from scipy.optimize import leastsq 35 | leastsq(nphfit.residual, nphfit.values) 36 | results = FitResults(nphfit) 37 | 38 | r = pdfcntb.r.value 39 | gobs = pdfcntb.y.value 40 | gcalc = pdfcntb.evaluate() 41 | 42 | from naphthalene_functions import differenceplot 43 | differenceplot(r, gobs, gcalc, baseline=-0.75) 44 | show() 45 | -------------------------------------------------------------------------------- /wip/08-Fit-Naphthalene-PDF-improved.py: -------------------------------------------------------------------------------- 1 | import numpy as np 2 | from scipy.optimize import leastsq 3 | 4 | from pyobjcryst import loadCrystal 5 | from pyobjcryst.molecule import Molecule 6 | from diffpy.srreal.pdfcalculator import ConstantPeakWidth 7 | from diffpy.srfit.pdf import PDFContribution 8 | from diffpy.srfit.fitbase import FitRecipe, FitResults 9 | 10 | nphcrystal = loadCrystal('naphthalene.cif') 11 | nphmol = Molecule(nphcrystal, "naphthalene") 12 | numatoms = nphcrystal.GetNbScatterer() 13 | atoms = [nphcrystal.GetScatterer(i) for i in range(numatoms)] 14 | xyzf = np.array([(a.X, a.Y, a.Z) for a in atoms]) 15 | xyzc = np.array([nphcrystal.FractionalToOrthonormalCoords(x, y, z) 16 | for x, y, z in xyzf]) 17 | xyzcmol = xyzc - xyzc.mean(axis=0) 18 | 19 | spC1 = nphcrystal.GetScatteringPower('C1') 20 | for a, (xc, yc, zc) in zip(atoms, xyzcmol): 21 | nphmol.AddAtom(xc, yc, zc, spC1, a.GetName()) 22 | nphcrystal.RemoveScatterer(a) 23 | molposition = xyzf.mean(axis=0) 24 | nphcrystal.AddScatterer(nphmol) 25 | nphmol.X, nphmol.Y, nphmol.Z = xyzf.mean(axis=0) 26 | 27 | pdfcntb = PDFContribution('pdfcntb') 28 | pdfcntb.loadData('naphthalene.gr') 29 | pdfcntb.qdamp = 0.06 30 | pdfcntb.setCalculationRange(1.1, 25) 31 | pdfcntb.addStructure('nphmol', nphmol, periodic=False) 32 | pdfcntb.addStructure('widecrystal', nphcrystal, periodic=True) 33 | pdfcntb.addStructure('widemolecule', nphcrystal, periodic=False) 34 | pdfcntb.widecrystal._calc.peakwidthmodel = ConstantPeakWidth() 35 | pdfcntb.widemolecule._calc.peakwidthmodel = ConstantPeakWidth() 36 | from naphthalene_functions import fixpeakwidthparameters 37 | fixpeakwidthparameters(pdfcntb) 38 | 39 | pdfcntb.setEquation('scale * (nphmol + widecrystal - widemolecule)') 40 | 41 | nphfit = FitRecipe() 42 | nphfit.clearFitHooks() 43 | nphfit.addContribution(pdfcntb) 44 | 45 | nphfit.addVar(pdfcntb.scale, name='scale') 46 | pcrystal = pdfcntb.widecrystal.phase 47 | # unit cell parameters 48 | nphfit.addVar(pcrystal.a) 49 | nphfit.addVar(pcrystal.b) 50 | nphfit.addVar(pcrystal.c) 51 | # cell-angle beta is in radians in ObjCryst Crystal 52 | # we will refine angle in degrees. 53 | nphfit.newVar('beta', value=np.degrees(pcrystal.beta.value)) 54 | nphfit.constrain(pcrystal.beta, 'radians(beta)') 55 | # all carbon species have the same displacement parameter, 56 | # it is sufficient to add constraint for the C1 atom 57 | pmol = pdfcntb.nphmol.phase 58 | nphfit.addVar(pmol.C1.Biso, name='Biso', value=1.0) 59 | 60 | # create new variable for intermolecular displacements. 61 | # constrain the fwhm of a Gaussian peak from 2 atoms accordingly. 62 | nphfit.newVar('Binter', value=1.5) 63 | nphfit.constrain(pdfcntb.widecrystal.fwhm, 'sqrt(2 * log(2) * Binter) / pi') 64 | nphfit.constrain(pdfcntb.widemolecule.fwhm, 'sqrt(2 * log(2) * Binter) / pi') 65 | 66 | leastsq(nphfit.residual, nphfit.values) 67 | results = FitResults(nphfit) 68 | 69 | r = pdfcntb.r.value 70 | gobs = pdfcntb.y.value 71 | gcalc = pdfcntb.evaluate() 72 | 73 | from naphthalene_functions import differenceplot 74 | differenceplot(r, gobs, gcalc, baseline=-0.75) 75 | -------------------------------------------------------------------------------- /wip/naphthalene.cif: -------------------------------------------------------------------------------- 1 | 2 | ####################################################################### 3 | # 4 | # Cambridge Crystallographic Data Centre 5 | # CCDC 6 | # 7 | ####################################################################### 8 | # 9 | # If this CIF has been generated directly or indirectly from an entry in the 10 | # Cambridge Structural Database, then it will include bibliographic, chemical, 11 | # crystal, experimental, refinement or atomic coordinate data resulting from 12 | # the CCDC's data processing and validation procedures. Files generated from 13 | # CSD entries are Copyright 2012 Cambridge Crystallographic Data Centre. They 14 | # may be used in bona fide research applications only, and may not be copied or 15 | # further disseminated in any form, whether machine-readable or not, except for 16 | # the purposes of generating routine backup copies on your local computer 17 | # system. 18 | # 19 | # Files arising from any other source may also contain material that is the 20 | # copyright of third parties, including the originator, and you should check 21 | # with the originator concerning the permitted uses of the information 22 | # contained in this CIF. 23 | # 24 | # For further information on the CCDC and the free tools enCIFer and Mercury 25 | # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk 26 | # 27 | ####################################################################### 28 | 29 | data_NAPHTA 30 | _symmetry_cell_setting monoclinic 31 | _symmetry_space_group_name_H-M 'P 21/a' 32 | _symmetry_Int_Tables_number 14 33 | loop_ 34 | _symmetry_equiv_pos_site_id 35 | _symmetry_equiv_pos_as_xyz 36 | 1 x,y,z 37 | 2 1/2-x,1/2+y,-z 38 | 3 -x,-y,-z 39 | 4 1/2+x,1/2-y,z 40 | _cell_length_a 8.235(5) 41 | _cell_length_b 6.003(10) 42 | _cell_length_c 8.658(10) 43 | _cell_angle_alpha 90 44 | _cell_angle_beta 122.92(8) 45 | _cell_angle_gamma 90 46 | _cell_volume 359.281 47 | loop_ 48 | _atom_site_label 49 | _atom_site_type_symbol 50 | _atom_site_fract_x 51 | _atom_site_fract_y 52 | _atom_site_fract_z 53 | C1 C 0.08690 0.01530 0.32500 54 | C2 C 0.11330 0.16000 0.21860 55 | C3 C 0.04750 0.10170 0.03440 56 | C4 C 0.07440 0.24690 -0.07920 57 | C5 C -0.01000 -0.18670 0.25360 58 | C3B C -0.04750 -0.10170 -0.03440 59 | C5B C 0.01000 0.18670 -0.25360 60 | C4B C -0.07440 -0.24690 0.07920 61 | C2B C -0.11330 -0.16000 -0.21860 62 | C1B C -0.08690 -0.01530 -0.32500 63 | 64 | #END 65 | --------------------------------------------------------------------------------