/usr/share/gdis/models/calcite_104_0.0000.res is in gdis-data 0.90-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 | #
# Keywords:
#
single conv mole
#
# Options:
#
name calcite_104_0.0000
# Surface energy = 0.707324 J/m2
scell
4.980183 24.776345 78.404232
sfractional region 1
C core 0.4219190 0.0780809 -12.13466 1.34353899 1.00000 0.00000 %
O core 0.3275059 0.0461670 -12.90112 1.01848700 1.00000 0.00000 %
O core 0.2636789 0.1099940 -11.36819 1.01848700 1.00000 0.00000 %
O core 0.6745730 0.0780809 -12.13466 1.01848700 1.00000 0.00000 %
O core 0.7096190 0.0377270 -9.100994 1.01848700 1.00000 0.00000 %
C core 0.9622729 0.0377270 -9.100994 1.34353899 1.00000 0.00000 %
O core 0.1205130 0.0058140 -9.867462 1.01848700 1.00000 0.00000 %
O core 0.0566859 0.0696410 -8.334526 1.01848700 1.00000 0.00000 %
Ca core 0.8385859 0.1614140 -12.13465 2.00000000 1.00000 0.00000 %
Ca core 0.9192929 0.0807070 -6.067327 2.00000000 1.00000 0.00000 %
Ca core 0.6719190 0.3280810 -12.13465 2.00000000 1.00000 0.00000 %
C core 0.7956059 0.2043940 -9.100994 1.34353899 1.00000 0.00000 %
O core 0.7011920 0.1724800 -9.867462 1.01848700 1.00000 0.00000 %
O core 0.6373660 0.2363070 -8.334527 1.01848700 1.00000 0.00000 %
O core 0.0482600 0.2043940 -9.100994 1.01848700 1.00000 0.00000 %
C core 0.2552529 0.2447470 -12.13465 1.34353899 1.00000 0.00000 %
O core 0.3496660 0.2766610 -11.36819 1.01848700 1.00000 0.00000 %
O core 0.0025990 0.2447470 -12.13465 1.01848700 1.00000 0.00000 %
O core 0.4134930 0.2128340 -12.90112 1.01848700 1.00000 0.00000 %
Ca core 0.4596459 0.0403529 -3.033664 2.00000000 1.00000 0.00000 %
O core 0.0833060 0.1640400 -6.067327 1.01848700 1.00000 0.00000 %
C core 0.3359600 0.1640400 -6.067327 1.34353899 1.00000 0.00000 %
O core 0.4942000 0.1321270 -6.833797 1.01848700 1.00000 0.00000 %
O core 0.4303729 0.1959540 -5.300861 1.01848700 1.00000 0.00000 %
O core 0.9941720 0.3795000 -12.90112 1.01848700 1.00000 0.00000 %
C core 0.0885859 0.4114140 -12.13465 1.34353899 1.00000 0.00000 %
O core 0.9303449 0.4433279 -11.36819 1.01848700 1.00000 0.00000 %
O core 0.3412400 0.4114140 -12.13465 1.01848700 1.00000 0.00000 %
Ca core 0.2122729 0.2877270 -9.100994 2.00000000 1.00000 0.00000 %
Ca core 0.3789390 0.1210600 -9.100994 2.00000000 1.00000 0.00000 %
C core 0.9219190 0.5780810 -12.13465 1.34353899 1.00000 0.00000 %
O core 0.0163329 0.6099940 -11.36819 1.01848700 1.00000 0.00000 %
O core 0.0801600 0.5461670 -12.90112 1.01848700 1.00000 0.00000 %
O core 0.6692649 0.5780810 -12.13465 1.01848700 1.00000 0.00000 %
Ca core 0.3385859 0.6614140 -12.13465 2.00000000 1.00000 0.00000 %
Ca core 0.5052529 0.4947470 -12.13465 2.00000000 1.00000 0.00000 %
C core 0.6289390 0.3710609 -9.100994 1.34353899 1.00000 0.00000 %
O core 0.7233529 0.4029740 -8.334526 1.01848700 1.00000 0.00000 %
O core 0.3762849 0.3710609 -9.100994 1.01848700 1.00000 0.00000 %
O core 0.7871800 0.3391470 -9.867462 1.01848700 1.00000 0.00000 %
Ca core 0.2929800 0.2070200 -3.033664 2.00000000 1.00000 0.00000 %
Ca core 0.0456059 0.4543940 -9.100994 2.00000000 1.00000 0.00000 %
C core 0.8763129 0.1236870 -3.033664 1.34353899 1.00000 0.00000 %
O core 0.7819000 0.0917729 -3.800132 1.01848700 1.00000 0.00000 %
O core 0.1289669 0.1236870 -3.033664 1.01848700 1.00000 0.00000 %
O core 0.7180730 0.1556000 -2.267197 1.01848700 1.00000 0.00000 %
C core 0.1692929 0.3307070 -6.067330 1.34353899 1.00000 0.00000 %
O core 0.0748789 0.2987929 -6.833797 1.01848700 1.00000 0.00000 %
O core 0.0110519 0.3626210 -5.300863 1.01848700 1.00000 0.00000 %
O core 0.4219469 0.3307070 -6.067330 1.01848700 1.00000 0.00000 %
O core 0.4569919 0.2903529 -3.033664 1.01848700 1.00000 0.00000 %
C core 0.7096459 0.2903529 -3.033664 1.34353899 1.00000 0.00000 %
O core 0.8678869 0.2584400 -3.800132 1.01848700 1.00000 0.00000 %
O core 0.8040600 0.3222670 -2.267197 1.01848700 1.00000 0.00000 %
O core 0.3678589 0.5058140 -9.867462 1.01848700 1.00000 0.00000 %
C core 0.4622729 0.5377270 -9.100994 1.34353899 1.00000 0.00000 %
O core 0.3040319 0.5696410 -8.334526 1.01848700 1.00000 0.00000 %
O core 0.7149269 0.5377270 -9.100994 1.01848700 1.00000 0.00000 %
Ca core 0.5859600 0.4140400 -6.067329 2.00000000 1.00000 0.00000 %
Ca core 0.7526259 0.2473740 -6.067330 2.00000000 1.00000 0.00000 %
Ca core 0.1719190 0.8280810 -12.13465 2.00000000 1.00000 0.00000 %
Ca core 0.7122729 0.7877270 -9.100994 2.00000000 1.00000 0.00000 %
C core 0.7552529 0.7447470 -12.13465 1.34353899 1.00000 0.00000 %
O core 0.6608389 0.7128340 -12.90112 1.01848700 1.00000 0.00000 %
O core 0.0079060 0.7447470 -12.13465 1.01848700 1.00000 0.00000 %
O core 0.5970119 0.7766610 -11.36819 1.01848700 1.00000 0.00000 %
C core 0.2956059 0.7043940 -9.100994 1.34353899 1.00000 0.00000 %
O core 0.3900200 0.7363070 -8.334526 1.01848700 1.00000 0.00000 %
O core 0.4538469 0.6724800 -9.867461 1.01848700 1.00000 0.00000 %
O core 0.0429519 0.7043940 -9.100994 1.01848700 1.00000 0.00000 %
O core 0.3359319 0.9114140 -12.13465 1.01848700 1.00000 0.00000 %
C core 0.5885859 0.9114140 -12.13465 1.34353899 1.00000 0.00000 %
O core 0.7468260 0.8795000 -12.90112 1.01848700 1.00000 0.00000 %
O core 0.6829990 0.9433279 -11.36819 1.01848700 1.00000 0.00000 %
Ca core 0.8789390 0.6210600 -9.100994 2.00000000 1.00000 0.00000 %
Ca core 0.4192929 0.5807070 -6.067329 2.00000000 1.00000 0.00000 %
C core 0.5429800 0.4570200 -3.033664 1.34353899 1.00000 0.00000 %
O core 0.4485659 0.4251070 -3.800132 1.01848700 1.00000 0.00000 %
O core 0.3847389 0.4889340 -2.267197 1.01848700 1.00000 0.00000 %
O core 0.7956339 0.4570200 -3.033664 1.01848700 1.00000 0.00000 %
O core 0.7415459 0.6321270 -6.833797 1.01848700 1.00000 0.00000 %
C core 0.8359600 0.6640400 -6.067329 1.34353899 1.00000 0.00000 %
O core 0.6777189 0.6959540 -5.300861 1.01848700 1.00000 0.00000 %
O core 0.0886139 0.6640400 -6.067329 1.01848700 1.00000 0.00000 %
Ca core 0.9596459 0.5403529 -3.033664 2.00000000 1.00000 0.00000 %
C core 0.0026259 0.4973740 -6.067329 1.34353899 1.00000 0.00000 %
O core 0.0970400 0.5292870 -5.300861 1.01848700 1.00000 0.00000 %
O core 0.7499719 0.4973740 -6.067329 1.01848700 1.00000 0.00000 %
O core 0.1608669 0.4654600 -6.833797 1.01848700 1.00000 0.00000 %
Ca core 0.1263129 0.3736870 -3.033664 2.00000000 1.00000 0.00000 %
Ca core 0.5456059 0.9543940 -9.100991 2.00000000 1.00000 0.00000 %
C core 0.6692929 0.8307070 -6.067326 1.34353899 1.00000 0.00000 %
O core 0.7637060 0.8626210 -5.300859 1.01848700 1.00000 0.00000 %
O core 0.8275330 0.7987930 -6.833795 1.01848700 1.00000 0.00000 %
O core 0.4166390 0.8307070 -6.067326 1.01848700 1.00000 0.00000 %
Ca core 0.7929800 0.7070200 -3.033664 2.00000000 1.00000 0.00000 %
Ca core 0.0859600 0.9140400 -6.067327 2.00000000 1.00000 0.00000 %
C core 0.1289390 0.8710600 -9.100992 1.34353899 1.00000 0.00000 %
O core 0.0345259 0.8391470 -9.867460 1.01848700 1.00000 0.00000 %
O core 0.3815930 0.8710600 -9.100992 1.01848700 1.00000 0.00000 %
O core 0.9706989 0.9029740 -8.334524 1.01848700 1.00000 0.00000 %
Ca core 0.0052529 0.9947470 -12.13465 2.00000000 1.00000 0.00000 %
Ca core 0.2526259 0.7473740 -6.067329 2.00000000 1.00000 0.00000 %
C core 0.3763129 0.6236870 -3.033664 1.34353899 1.00000 0.00000 %
O core 0.4707270 0.6556000 -2.267197 1.01848700 1.00000 0.00000 %
O core 0.1236590 0.6236870 -3.033664 1.01848700 1.00000 0.00000 %
O core 0.5345540 0.5917730 -3.800132 1.01848700 1.00000 0.00000 %
O core 0.1152330 0.7584400 -3.800132 1.01848700 1.00000 0.00000 %
C core 0.2096459 0.7903529 -3.033664 1.34353899 1.00000 0.00000 %
O core 0.0514060 0.8222670 -2.267196 1.01848700 1.00000 0.00000 %
O core 0.4623000 0.7903529 -3.033664 1.01848700 1.00000 0.00000 %
C core 0.5026259 0.9973740 -6.067327 1.34353899 1.00000 0.00000 %
O core 0.4082130 0.9654600 -6.833796 1.01848700 1.00000 0.00000 %
O core 0.7552800 0.9973740 -6.067327 1.01848700 1.00000 0.00000 %
O core 0.3443860 0.0292870 -5.300860 1.01848700 1.00000 0.00000 %
C core 0.0429800 0.9570200 -3.033662 1.34353899 1.00000 0.00000 %
O core 0.1373929 0.9889340 -2.267195 1.01848700 1.00000 0.00000 %
O core 0.2012200 0.9251070 -3.800130 1.01848700 1.00000 0.00000 %
O core 0.7903260 0.9570200 -3.033662 1.01848700 1.00000 0.00000 %
Ca core 0.6263129 0.8736870 -3.033664 2.00000000 1.00000 0.00000 %
O shel 0.3272870 0.0460930 -12.90289 -2.1330000 1.00000 0.00000 %
O shel 0.2633130 0.1100680 -11.36642 -2.1330000 1.00000 0.00000 %
O shel 0.6751559 0.0780809 -12.13466 -2.1330000 1.00000 0.00000 %
O shel 0.7090350 0.0377270 -9.100994 -2.1330000 1.00000 0.00000 %
O shel 0.1208790 0.0057400 -9.869232 -2.1330000 1.00000 0.00000 %
O shel 0.0569039 0.0697139 -8.332757 -2.1330000 1.00000 0.00000 %
O shel 0.7009740 0.1724069 -9.869232 -2.1330000 1.00000 0.00000 %
O shel 0.6370000 0.2363809 -8.332758 -2.1330000 1.00000 0.00000 %
O shel 0.0488429 0.2043940 -9.100994 -2.1330000 1.00000 0.00000 %
O shel 0.3498839 0.2767350 -11.36642 -2.1330000 1.00000 0.00000 %
O shel 0.0020150 0.2447470 -12.13465 -2.1330000 1.00000 0.00000 %
O shel 0.4138579 0.2127600 -12.90289 -2.1330000 1.00000 0.00000 %
O shel 0.0827220 0.1640400 -6.067327 -2.1330000 1.00000 0.00000 %
O shel 0.4945660 0.1320530 -6.835567 -2.1330000 1.00000 0.00000 %
O shel 0.4305909 0.1960280 -5.299091 -2.1330000 1.00000 0.00000 %
O shel 0.9939540 0.3794269 -12.90289 -2.1330000 1.00000 0.00000 %
O shel 0.9299800 0.4434009 -11.36642 -2.1330000 1.00000 0.00000 %
O shel 0.3418229 0.4114140 -12.13465 -2.1330000 1.00000 0.00000 %
O shel 0.0165509 0.6100680 -11.36642 -2.1330000 1.00000 0.00000 %
O shel 0.0805249 0.5460930 -12.90289 -2.1330000 1.00000 0.00000 %
O shel 0.6686820 0.5780810 -12.13465 -2.1330000 1.00000 0.00000 %
O shel 0.7235709 0.4030480 -8.332757 -2.1330000 1.00000 0.00000 %
O shel 0.3757020 0.3710609 -9.100994 -2.1330000 1.00000 0.00000 %
O shel 0.7875449 0.3390730 -9.869232 -2.1330000 1.00000 0.00000 %
O shel 0.7816820 0.0917000 -3.801901 -2.1330000 1.00000 0.00000 %
O shel 0.1295509 0.1236870 -3.033664 -2.1330000 1.00000 0.00000 %
O shel 0.7177070 0.1556739 -2.265427 -2.1330000 1.00000 0.00000 %
O shel 0.0746610 0.2987200 -6.835568 -2.1330000 1.00000 0.00000 %
O shel 0.0106870 0.3626939 -5.299093 -2.1330000 1.00000 0.00000 %
O shel 0.4225300 0.3307070 -6.067330 -2.1330000 1.00000 0.00000 %
O shel 0.4564090 0.2903529 -3.033664 -2.1330000 1.00000 0.00000 %
O shel 0.8682520 0.2583660 -3.801901 -2.1330000 1.00000 0.00000 %
O shel 0.8042780 0.3223409 -2.265427 -2.1330000 1.00000 0.00000 %
O shel 0.3676410 0.5057400 -9.869232 -2.1330000 1.00000 0.00000 %
O shel 0.3036670 0.5697139 -8.332756 -2.1330000 1.00000 0.00000 %
O shel 0.7155100 0.5377270 -9.100994 -2.1330000 1.00000 0.00000 %
O shel 0.6606210 0.7127600 -12.90289 -2.1330000 1.00000 0.00000 %
O shel 0.0084900 0.7447470 -12.13465 -2.1330000 1.00000 0.00000 %
O shel 0.5966470 0.7767350 -11.36642 -2.1330000 1.00000 0.00000 %
O shel 0.3902380 0.7363809 -8.332756 -2.1330000 1.00000 0.00000 %
O shel 0.4542120 0.6724069 -9.869232 -2.1330000 1.00000 0.00000 %
O shel 0.0423690 0.7043940 -9.100992 -2.1330000 1.00000 0.00000 %
O shel 0.3353479 0.9114140 -12.13465 -2.1330000 1.00000 0.00000 %
O shel 0.7471920 0.8794269 -12.90289 -2.1330000 1.00000 0.00000 %
O shel 0.6832180 0.9434009 -11.36642 -2.1330000 1.00000 0.00000 %
O shel 0.4483479 0.4250329 -3.801901 -2.1330000 1.00000 0.00000 %
O shel 0.3843739 0.4890070 -2.265427 -2.1330000 1.00000 0.00000 %
O shel 0.7962170 0.4570200 -3.033664 -2.1330000 1.00000 0.00000 %
O shel 0.7413279 0.6320530 -6.835567 -2.1330000 1.00000 0.00000 %
O shel 0.6773539 0.6960280 -5.299091 -2.1330000 1.00000 0.00000 %
O shel 0.0891970 0.6640400 -6.067329 -2.1330000 1.00000 0.00000 %
O shel 0.0972580 0.5293609 -5.299091 -2.1330000 1.00000 0.00000 %
O shel 0.7493890 0.4973740 -6.067329 -2.1330000 1.00000 0.00000 %
O shel 0.1612320 0.4653860 -6.835567 -2.1330000 1.00000 0.00000 %
O shel 0.7639239 0.8626939 -5.299089 -2.1330000 1.00000 0.00000 %
O shel 0.8278990 0.7987200 -6.835566 -2.1330000 1.00000 0.00000 %
O shel 0.4160550 0.8307070 -6.067326 -2.1330000 1.00000 0.00000 %
O shel 0.0343079 0.8390730 -9.869230 -2.1330000 1.00000 0.00000 %
O shel 0.3821770 0.8710600 -9.100992 -2.1330000 1.00000 0.00000 %
O shel 0.9703339 0.9030480 -8.332755 -2.1330000 1.00000 0.00000 %
O shel 0.4709450 0.6556739 -2.265427 -2.1330000 1.00000 0.00000 %
O shel 0.1230759 0.6236870 -3.033664 -2.1330000 1.00000 0.00000 %
O shel 0.5349190 0.5917000 -3.801901 -2.1330000 1.00000 0.00000 %
O shel 0.1150149 0.7583660 -3.801901 -2.1330000 1.00000 0.00000 %
O shel 0.0510400 0.8223409 -2.265426 -2.1330000 1.00000 0.00000 %
O shel 0.4628840 0.7903529 -3.033664 -2.1330000 1.00000 0.00000 %
O shel 0.4079949 0.9653869 -6.835566 -2.1330000 1.00000 0.00000 %
O shel 0.7558640 0.9973740 -6.067327 -2.1330000 1.00000 0.00000 %
O shel 0.3440200 0.0293609 -5.299090 -2.1330000 1.00000 0.00000 %
O shel 0.1376109 0.9890070 -2.265425 -2.1330000 1.00000 0.00000 %
O shel 0.2015860 0.9250329 -3.801901 -2.1330000 1.00000 0.00000 %
O shel 0.7897420 0.9570200 -3.033661 -2.1330000 1.00000 0.00000 %
sfractional region 2
Ca core 0.8438379 0.1561610 -24.26932 2.00000000 1.00000 0.00000
C core 0.4271720 0.0728279 -24.26931 1.34353899 1.00000 0.00000
O core 0.5215850 0.1047410 -23.50285 1.01848700 1.00000 0.00000
O core 0.5854119 0.0409140 -25.03578 1.01848700 1.00000 0.00000
O core 0.1745180 0.0728279 -24.26931 1.01848700 1.00000 0.00000
O core 0.8731120 0.0005609 -22.00212 1.01848700 1.00000 0.00000
C core 0.9675250 0.0324740 -21.23565 1.34353899 1.00000 0.00000
O core 0.8092849 0.0643879 -20.46918 1.01848700 1.00000 0.00000
O core 0.2201790 0.0324740 -21.23565 1.01848700 1.00000 0.00000
Ca core 0.6771720 0.3228279 -24.26931 2.00000000 1.00000 0.00000
C core 0.8008579 0.1991410 -21.23565 1.34353899 1.00000 0.00000
O core 0.8952720 0.2310549 -20.46918 1.01848700 1.00000 0.00000
O core 0.9590990 0.1672279 -22.00212 1.01848700 1.00000 0.00000
O core 0.5482040 0.1991410 -21.23565 1.01848700 1.00000 0.00000
Ca core 0.9245450 0.0754540 -18.20199 2.00000000 1.00000 0.00000
Ca core 0.2175250 0.2824749 -21.23565 2.00000000 1.00000 0.00000
C core 0.2605050 0.2394949 -24.26932 1.34353899 1.00000 0.00000
O core 0.1660920 0.2075809 -25.03578 1.01848700 1.00000 0.00000
O core 0.5131590 0.2394949 -24.26932 1.01848700 1.00000 0.00000
O core 0.1022649 0.2714079 -23.50285 1.01848700 1.00000 0.00000
O core 0.8411840 0.4061610 -24.26931 1.01848700 1.00000 0.00000
C core 0.0938379 0.4061610 -24.26931 1.34353899 1.00000 0.00000
O core 0.2520790 0.3742479 -25.03578 1.01848700 1.00000 0.00000
O core 0.1882520 0.4380749 -23.50285 1.01848700 1.00000 0.00000
Ca core 0.3841920 0.1158079 -21.23565 2.00000000 1.00000 0.00000
O core 0.2467989 0.1268740 -18.96845 1.01848700 1.00000 0.00000
C core 0.3412120 0.1587879 -18.20199 1.34353899 1.00000 0.00000
O core 0.1829710 0.1907010 -17.43552 1.01848700 1.00000 0.00000
O core 0.5938660 0.1587879 -18.20199 1.01848700 1.00000 0.00000
Ca core 0.4648990 0.0351009 -15.16832 2.00000000 1.00000 0.00000
C core 0.9271720 0.5728279 -24.26931 1.34353899 1.00000 0.00000
O core 0.8327580 0.5409140 -25.03578 1.01848700 1.00000 0.00000
O core 0.7689310 0.6047420 -23.50285 1.01848700 1.00000 0.00000
O core 0.1798260 0.5728279 -24.26931 1.01848700 1.00000 0.00000
Ca core 0.0508590 0.4491410 -21.23565 2.00000000 1.00000 0.00000
Ca core 0.5912120 0.4087879 -18.20198 2.00000000 1.00000 0.00000
C core 0.6341920 0.3658079 -21.23565 1.34353899 1.00000 0.00000
O core 0.5397780 0.3338940 -22.00212 1.01848700 1.00000 0.00000
O core 0.8868460 0.3658079 -21.23565 1.01848700 1.00000 0.00000
O core 0.4759510 0.3977210 -20.46918 1.01848700 1.00000 0.00000
C core 0.1745450 0.3254540 -18.20198 1.34353899 1.00000 0.00000
O core 0.2689590 0.3573679 -17.43551 1.01848700 1.00000 0.00000
O core 0.3327860 0.2935409 -18.96845 1.01848700 1.00000 0.00000
O core 0.9218910 0.3254540 -18.20198 1.01848700 1.00000 0.00000
O core 0.2148710 0.5324740 -21.23565 1.01848700 1.00000 0.00000
C core 0.4675250 0.5324740 -21.23565 1.34353899 1.00000 0.00000
O core 0.6257660 0.5005609 -22.00212 1.01848700 1.00000 0.00000
O core 0.5619390 0.5643879 -20.46918 1.01848700 1.00000 0.00000
Ca core 0.3438379 0.6561610 -24.26931 2.00000000 1.00000 0.00000
Ca core 0.5105050 0.4894949 -24.26931 2.00000000 1.00000 0.00000
Ca core 0.7578790 0.2421209 -18.20199 2.00000000 1.00000 0.00000
C core 0.8815659 0.1184340 -15.16832 1.34353899 1.00000 0.00000
O core 0.9759790 0.1503479 -14.40185 1.01848700 1.00000 0.00000
O core 0.6289119 0.1184340 -15.16832 1.01848700 1.00000 0.00000
O core 0.0398060 0.0865209 -15.93479 1.01848700 1.00000 0.00000
Ca core 0.2982320 0.2017679 -15.16832 2.00000000 1.00000 0.00000
O core 0.6204850 0.2531870 -15.93479 1.01848700 1.00000 0.00000
C core 0.7148990 0.2851009 -15.16832 1.34353899 1.00000 0.00000
O core 0.5566580 0.3170140 -14.40185 1.01848700 1.00000 0.00000
O core 0.9675530 0.2851009 -15.16832 1.01848700 1.00000 0.00000
C core 0.7605050 0.7394949 -24.26931 1.34353899 1.00000 0.00000
O core 0.8549179 0.7714079 -23.50285 1.01848700 1.00000 0.00000
O core 0.5078510 0.7394949 -24.26931 1.01848700 1.00000 0.00000
O core 0.9187460 0.7075809 -25.03578 1.01848700 1.00000 0.00000
Ca core 0.4245450 0.5754540 -18.20198 2.00000000 1.00000 0.00000
Ca core 0.9648990 0.5351010 -15.16832 2.00000000 1.00000 0.00000
Ca core 0.1771720 0.8228279 -24.26931 2.00000000 1.00000 0.00000
C core 0.3008590 0.6991410 -21.23565 1.34353899 1.00000 0.00000
O core 0.2064450 0.6672279 -22.00212 1.01848700 1.00000 0.00000
O core 0.1426180 0.7310549 -20.46918 1.01848700 1.00000 0.00000
O core 0.5535130 0.6991410 -21.23565 1.01848700 1.00000 0.00000
C core 0.5482320 0.4517670 -15.16832 1.34353899 1.00000 0.00000
O core 0.6426460 0.4836810 -14.40185 1.01848700 1.00000 0.00000
O core 0.7064730 0.4198540 -15.93479 1.01848700 1.00000 0.00000
O core 0.2955780 0.4517670 -15.16832 1.01848700 1.00000 0.00000
O core 0.5885580 0.6587879 -18.20198 1.01848700 1.00000 0.00000
C core 0.8412120 0.6587879 -18.20198 1.34353899 1.00000 0.00000
O core 0.9994529 0.6268740 -18.96845 1.01848700 1.00000 0.00000
O core 0.9356259 0.6907010 -17.43551 1.01848700 1.00000 0.00000
O core 0.4994250 0.8742479 -25.03578 1.01848700 1.00000 0.00000
C core 0.5938380 0.9061610 -24.26931 1.34353899 1.00000 0.00000
O core 0.4355980 0.9380749 -23.50285 1.01848700 1.00000 0.00000
O core 0.8464930 0.9061610 -24.26931 1.01848700 1.00000 0.00000
Ca core 0.7175250 0.7824740 -21.23565 2.00000000 1.00000 0.00000
Ca core 0.8841920 0.6158079 -21.23565 2.00000000 1.00000 0.00000
C core 0.0078790 0.4921210 -18.20198 1.34353899 1.00000 0.00000
O core 0.9134650 0.4602070 -18.96845 1.01848700 1.00000 0.00000
O core 0.2605330 0.4921210 -18.20198 1.01848700 1.00000 0.00000
O core 0.8496380 0.5240349 -17.43551 1.01848700 1.00000 0.00000
Ca core 0.1315659 0.3684340 -15.16832 2.00000000 1.00000 0.00000
Ca core 0.7982320 0.7017670 -15.16832 2.00000000 1.00000 0.00000
Ca core 0.5508579 0.9491410 -21.23565 2.00000000 1.00000 0.00000
C core 0.6745450 0.8254540 -18.20199 1.34353899 1.00000 0.00000
O core 0.5801320 0.7935409 -18.96845 1.01848700 1.00000 0.00000
O core 0.5163049 0.8573679 -17.43552 1.01848700 1.00000 0.00000
O core 0.9271989 0.8254540 -18.20199 1.01848700 1.00000 0.00000
Ca core 0.0105050 0.9894949 -24.26931 2.00000000 1.00000 0.00000
C core 0.1341920 0.8658079 -21.23565 1.34353899 1.00000 0.00000
O core 0.2286050 0.8977210 -20.46918 1.01848700 1.00000 0.00000
O core 0.8815380 0.8658079 -21.23565 1.01848700 1.00000 0.00000
O core 0.2924319 0.8338940 -22.00212 1.01848700 1.00000 0.00000
C core 0.3815659 0.6184340 -15.16832 1.34353899 1.00000 0.00000
O core 0.2871520 0.5865209 -15.93479 1.01848700 1.00000 0.00000
O core 0.6342200 0.6184340 -15.16832 1.01848700 1.00000 0.00000
O core 0.2233250 0.6503480 -14.40185 1.01848700 1.00000 0.00000
O core 0.9622449 0.7851010 -15.16832 1.01848700 1.00000 0.00000
C core 0.2148990 0.7851010 -15.16832 1.34353899 1.00000 0.00000
O core 0.3731400 0.7531870 -15.93479 1.01848700 1.00000 0.00000
O core 0.3093129 0.8170140 -14.40185 1.01848700 1.00000 0.00000
Ca core 0.0912120 0.9087879 -18.20198 2.00000000 1.00000 0.00000
Ca core 0.2578790 0.7421210 -18.20199 2.00000000 1.00000 0.00000
C core 0.5078790 0.9921210 -18.20199 1.34353899 1.00000 0.00000
O core 0.6022920 0.0240349 -17.43552 1.01848700 1.00000 0.00000
O core 0.2552249 0.9921210 -18.20199 1.01848700 1.00000 0.00000
O core 0.6661190 0.9602070 -18.96845 1.01848700 1.00000 0.00000
C core 0.0482320 0.9517679 -15.16832 1.34353899 1.00000 0.00000
O core 0.9538189 0.9198540 -15.93479 1.01848700 1.00000 0.00000
O core 0.8899919 0.9836810 -14.40185 1.01848700 1.00000 0.00000
O core 0.3008860 0.9517679 -15.16832 1.01848700 1.00000 0.00000
Ca core 0.6315659 0.8684340 -15.16832 2.00000000 1.00000 0.00000
O shel 0.5218030 0.1048150 -23.50108 -2.1330000 1.00000 0.00000
O shel 0.5857779 0.0408410 -25.03755 -2.1330000 1.00000 0.00000
O shel 0.1739339 0.0728279 -24.26931 -2.1330000 1.00000 0.00000
O shel 0.8728940 0.0004869 -22.00389 -2.1330000 1.00000 0.00000
O shel 0.8089189 0.0644620 -20.46741 -2.1330000 1.00000 0.00000
O shel 0.2207629 0.0324740 -21.23565 -2.1330000 1.00000 0.00000
O shel 0.8954900 0.2311280 -20.46741 -2.1330000 1.00000 0.00000
O shel 0.9594649 0.1671540 -22.00389 -2.1330000 1.00000 0.00000
O shel 0.5476209 0.1991410 -21.23565 -2.1330000 1.00000 0.00000
O shel 0.1658729 0.2075069 -25.03755 -2.1330000 1.00000 0.00000
O shel 0.5137429 0.2394949 -24.26932 -2.1330000 1.00000 0.00000
O shel 0.1018989 0.2714820 -23.50108 -2.1330000 1.00000 0.00000
O shel 0.8406009 0.4061610 -24.26931 -2.1330000 1.00000 0.00000
O shel 0.2524440 0.3741740 -25.03755 -2.1330000 1.00000 0.00000
O shel 0.1884700 0.4381489 -23.50108 -2.1330000 1.00000 0.00000
O shel 0.2465810 0.1268000 -18.97022 -2.1330000 1.00000 0.00000
O shel 0.1826059 0.1907750 -17.43375 -2.1330000 1.00000 0.00000
O shel 0.5944500 0.1587879 -18.20199 -2.1330000 1.00000 0.00000
O shel 0.8325400 0.5408410 -25.03755 -2.1330000 1.00000 0.00000
O shel 0.7685660 0.6048150 -23.50108 -2.1330000 1.00000 0.00000
O shel 0.1804090 0.5728279 -24.26931 -2.1330000 1.00000 0.00000
O shel 0.5395600 0.3338210 -22.00389 -2.1330000 1.00000 0.00000
O shel 0.8874290 0.3658079 -21.23565 -2.1330000 1.00000 0.00000
O shel 0.4755859 0.3977950 -20.46741 -2.1330000 1.00000 0.00000
O shel 0.2691769 0.3574420 -17.43375 -2.1330000 1.00000 0.00000
O shel 0.3331510 0.2934669 -18.97022 -2.1330000 1.00000 0.00000
O shel 0.9213079 0.3254540 -18.20198 -2.1330000 1.00000 0.00000
O shel 0.2142879 0.5324740 -21.23565 -2.1330000 1.00000 0.00000
O shel 0.6261310 0.5004869 -22.00389 -2.1330000 1.00000 0.00000
O shel 0.5621569 0.5644620 -20.46741 -2.1330000 1.00000 0.00000
O shel 0.9761969 0.1504209 -14.40008 -2.1330000 1.00000 0.00000
O shel 0.6283279 0.1184340 -15.16832 -2.1330000 1.00000 0.00000
O shel 0.0401720 0.0864469 -15.93656 -2.1330000 1.00000 0.00000
O shel 0.6202670 0.2531140 -15.93656 -2.1330000 1.00000 0.00000
O shel 0.5562930 0.3170880 -14.40008 -2.1330000 1.00000 0.00000
O shel 0.9681359 0.2851009 -15.16832 -2.1330000 1.00000 0.00000
O shel 0.8551369 0.7714820 -23.50108 -2.1330000 1.00000 0.00000
O shel 0.5072679 0.7394949 -24.26931 -2.1330000 1.00000 0.00000
O shel 0.9191110 0.7075069 -25.03755 -2.1330000 1.00000 0.00000
O shel 0.2062270 0.6671540 -22.00389 -2.1330000 1.00000 0.00000
O shel 0.1422530 0.7311280 -20.46741 -2.1330000 1.00000 0.00000
O shel 0.5540959 0.6991410 -21.23565 -2.1330000 1.00000 0.00000
O shel 0.6428639 0.4837550 -14.40008 -2.1330000 1.00000 0.00000
O shel 0.7068379 0.4197800 -15.93656 -2.1330000 1.00000 0.00000
O shel 0.2949950 0.4517670 -15.16832 -2.1330000 1.00000 0.00000
O shel 0.5879750 0.6587879 -18.20198 -2.1330000 1.00000 0.00000
O shel 0.9998179 0.6268000 -18.97022 -2.1330000 1.00000 0.00000
O shel 0.9358439 0.6907750 -17.43375 -2.1330000 1.00000 0.00000
O shel 0.4992070 0.8741740 -25.03755 -2.1330000 1.00000 0.00000
O shel 0.4352319 0.9381489 -23.50108 -2.1330000 1.00000 0.00000
O shel 0.8470759 0.9061610 -24.26931 -2.1330000 1.00000 0.00000
O shel 0.9132470 0.4601340 -18.97022 -2.1330000 1.00000 0.00000
O shel 0.2611159 0.4921210 -18.20198 -2.1330000 1.00000 0.00000
O shel 0.8492730 0.5241080 -17.43375 -2.1330000 1.00000 0.00000
O shel 0.5799140 0.7934669 -18.97022 -2.1330000 1.00000 0.00000
O shel 0.5159389 0.8574420 -17.43375 -2.1330000 1.00000 0.00000
O shel 0.9277829 0.8254540 -18.20199 -2.1330000 1.00000 0.00000
O shel 0.2288239 0.8977950 -20.46741 -2.1330000 1.00000 0.00000
O shel 0.8809539 0.8658079 -21.23565 -2.1330000 1.00000 0.00000
O shel 0.2927979 0.8338210 -22.00389 -2.1330000 1.00000 0.00000
O shel 0.2869340 0.5864469 -15.93656 -2.1330000 1.00000 0.00000
O shel 0.6348029 0.6184340 -15.16832 -2.1330000 1.00000 0.00000
O shel 0.2229600 0.6504209 -14.40008 -2.1330000 1.00000 0.00000
O shel 0.9616609 0.7851010 -15.16832 -2.1330000 1.00000 0.00000
O shel 0.3735049 0.7531140 -15.93656 -2.1330000 1.00000 0.00000
O shel 0.3095309 0.8170880 -14.40008 -2.1330000 1.00000 0.00000
O shel 0.6025109 0.0241080 -17.43375 -2.1330000 1.00000 0.00000
O shel 0.2546409 0.9921210 -18.20199 -2.1330000 1.00000 0.00000
O shel 0.6664849 0.9601340 -18.97022 -2.1330000 1.00000 0.00000
O shel 0.9536010 0.9197800 -15.93656 -2.1330000 1.00000 0.00000
O shel 0.8896259 0.9837550 -14.40008 -2.1330000 1.00000 0.00000
O shel 0.3014700 0.9517679 -15.16832 -2.1330000 1.00000 0.00000
sbulkenergy -1023.04303000
species 11
Cd core 2.000000
Mn core 2.000000
Mg core 2.000000
Zn core 2.000000
Ni core 2.000000
Co core 2.000000
Fe core 2.000000
Ca core 2.000000
C core 1.343539
O core 1.018487
O shel -2.133000
buck intra
O core O core 4030.30000 0.245497 0.0000000 0.000 2.500
buck
Ca core O shel 2154.06000 0.289118 0.0000000 0.000 10.000
buck inter
O shel O shel 64727.5050 0.198914 21.84357 0.000 15.000
buck
Cd core O shel 4329.81000 0.256300 0.0000000 0.000 10.000
buck
Mg core O shel 1039.58460 0.289329 0.0000000 0.000 10.000
buck
Co core O shel 1095.59850 0.286300 0.0000000 0.000 10.000
buck
Fe core O shel 2152.98610 0.265068 0.0000000 0.000 10.000
buck
Mn core O shel 2000.93570 0.272681 0.0000000 0.000 10.000
buck
Ni core O shel 1634.46190 0.266612 0.0000000 0.000 10.000
buck
Zn core O shel 1029.39000 0.289100 0.0000000 0.000 10.000
morse intra bond
C core O core 5.0000000 2.5228 1.19820 0.0000
spring
O 52.739130 10000.000
three bond intra
C core O core O core 1.7765 120.00
outofplane bond intra
C cor O cor O cor O cor 8.8279
element
covalent 25 0.0000
covalent 26 0.0000
covalent 27 0.0000
covalent 28 0.0000
covalent 30 0.0000
covalent 48 0.0000
end
dump calcite_104_0.0000.res
|