2D Data Display, 297

ABINIT, 419
ALBA, 10, 373
Alchemy, 12
AMCSD, 325
American Mineralogist Crystal Structure Database, 324
anisotropic atomic displacement, 35
anisotropic atomic displacement parameter, 165
asse, 326
atomic form factor, 289
axial vector, 181
axis setting, 253

ball-and-stick model, 43, 98, 112, 117, 123, 130, 194, 213, 223, 248, 250
best plane, 36
BMP, 444
Bohr radius, 69, 173, 234, 308, 389
bond angle, 56, 191, 215
bond angle variance, 60, 204
bond valence parameter, 64
bond valence sum, 63, 210, 212

Cartesian coordinate, 363
CASTEP, 398
centrosymmetric space group, 263
CG, 267
charge distribution, 62, 206
charge-flipping method, 397
Chem3D, 327, 424
CHG, 403
CHGCAR, 404, 414
CIF, 71, 74, 208, 211, 329, 425
CNX, 395, 438
coherent-scattering length, 295
complex lattice, 136, 157
CONTCAR, 409
contour line, 238, 311, 312
coordination polyhedron, 200
Crystallographic Information File, 328
CrystalMaker, 332
CSD, 334
CSSR, 333
Cut3D, 418
cutoff plane, 186, 187

Debye–Waller factor, 290
depth-cueing, 241
diffraction index, 287
dihedral angle, 57, 192, 217
dispersion correction, 292
displacement ellipsoid, 48, 52, 124, 127, 132, 161, 175, 198, 225–229
distortion index, 58, 202
DL_POLY, 336, 426
dot surface, 97, 105, 111, 134
DV-X\(\alpha \), 364
DVSCAT, 172
dynamic displacement, 180
Dysnomia, 9, 371, 375

effective coordination number, 61, 205
effective spin density, 171
electronic kinetic-energy density, 305, 382
electronic potential-energy density, 306, 383
electronic-energy density, 307, 384
electrostatic site potential, 159
electrostatic site potentials, 274
ELFCAR, 407
Elk FP-LAPW Code, 341
encapsulated PostScript, 454
Energy Band, 379
ENIGMA, 378
EPS, 445, 455
equivalent isotropic atomic displacement
parameter, 169

FDAT, 335
FEFF, 337
FHI-aims, 340
FindIt, 346
formal charge, 158
Fourier map, 385, 392
fractional coordinate, 53, 254, 265, 291

GAMESS, 399
gamma, 270
Gaussian, 401, 439
general equivalent position, 106, 139, 243
general grid, 318, 321
general position diagram, 230
general volumetric data, 436
general volumetric-data format, 434
GLUI, 19, 25
GLUT, 18, 24
gnuplot, 278, 300
Graphic Area, 247
GSAS, 342, 369, 386
GULP, 368

hexagonal lattice, 262

ICSD, 72, 207, 259, 343
ICSD-CRYSTIN, 348
Igor Pro, 279, 299
interatomic distance, 55
interfacial angle, 220
inversion center, 256, 264
isotropic atomic displacement parameter, 168

JPEG, 446
JPEG 2000, 447

Laplacian, 303
Laplacian of electron density, 304, 381
lattice parameter, 137, 268
lattice plane, 183
lattice-plane spacing, 166
LAZY PULVERIX, 257, 260, 285
Line Profile, 298
Linux, 42, 87, 90, 91, 95, 310
LOCPOT, 406

MacMolPlt, 400
macOS, 41, 85, 86, 96, 110
MADEL, 107, 273, 433
Madelung energy, 160, 275
magnetic moment, 50, 178
maximum-entropy method, 1
maximum-entropy Patterson method, 11
MDL Molfile, 349
mean square displacement, 34, 167
MEED, 376
MEM-based pattern fitting, 2
MEND, 377
metric tensor, 148, 150, 170
MINCRYST, 350, 351
MOLDA, 352
MS-DOS, 345
MXDORTO, 365
MXDTRICL, 366

neutron diffraction, 294
Niggli-reduced cell, 271
nuclear Thomson scattering, 293

occupancy, 162, 197, 288
opacity, 49, 67, 135, 233, 235, 236, 239
OpenGL, 15, 79–81, 88, 89, 242
ORFFE, 245, 251, 422
ORTEP-III, 176
OUTCAR, 410, 411
oxidation state, 70, 209

PARCHG, 405, 415
Patterson function, 65, 372
Patterson-function density, 31
PDB, 73, 75, 354, 355, 427
PDF, 457
peak search, 302
periodic grid, 319, 320
periodic volumetric-data format, 435
PNG, 448
polar vector, 182
polyhedra, 193
polyhedral model, 45, 100, 119, 126, 131, 177
polyhedral volume ratio, 201
portable document format, 456
POSCAR, 408, 441
POTCAR, 412
powder diffraction pattern, 109, 277, 313, 316
PowderPlot, 284
PPM, 449
PRIMA, 8, 370, 374
primitive lattice, 156
primitive translation vector, 146
principal axis, 33
protein data bank, 353
PS, 458

quadratic elongation, 59, 203

RAW, 450
reciprocal basis vector, 149
reciprocal-lattice, 164, 188–190
redo, 38
RETRIEVE, 344
RGB (SGI), 451
rhombohedral lattice, 255
RIETAN-2000, 357, 429
RIETAN-FP, 76, 108, 219, 246, 249, 276, 282, 283, 314, 315, 322, 356, 358, 423, 428, 430, 431
RietPlot, 281
rotation matrix, 138, 142, 145

SCAT, 361, 387, 462
SHELX-97, 296, 330
shift of the origin, 147
shininess, 185, 222, 232, 240
space-filling model, 44, 51, 99, 115, 118, 122, 125, 224
specular, 184, 221
standard setting, 261, 269
standardization of crystal data, 252
standardization parameter, 266
static displacement, 179
stick model, 47, 102, 114, 116, 121, 129, 231
STL, 442
STRUCTURE TIDY, 258, 272, 286
substructure, 155
Superflip, 396
superstructure, 154
surface coloring, 66, 103, 133, 174, 237, 413
SVG, 459
symmetry operation, 54, 140, 141, 152, 153, 196, 199, 214, 216, 218, 244

temperature factor, 163
TGA, 452
TIFF, 453
transformation matrix, 144, 151
translation vector, 195

undo, 37
unit-cell volume, 143

VASP, 402, 440
VEND, 4, 7, 14, 17, 21, 23, 30, 461, 464
VENUS, 5, 362, 388, 421
VICS, 3, 6, 13, 16, 20, 22, 26, 323, 460, 463
VICS-II, 27, 29, 465
Voronoi tessellation, 32
voxel, 39, 317
VRML, 443

WIEN2k, 68, 359, 380, 390
Windows, 40, 82–84, 92–94, 309, 347
WinGX, 331, 391, 393
WinPLOTR, 280, 301
wireframe model, 46, 101, 104, 113, 120, 128
wxWidgets, 28, 77, 78

X-PLOR, 394, 437
XAFS, 338
XANES, 339
XCrySDen, 416, 420
XMol XYZ, 360, 432
XSF format, 417
XTL format, 367