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- Committer: Bazaar Package Importer
- Author(s): Noèl Köthe
- Date: 2004-09-13 23:44:50 UTC
- mfrom: (1.2.1 upstream) (2.1.1 warty)
- Revision ID: james.westby@ubuntu.com-20040913234450-wwdqtqfx9k38qhif
Tags: 0.86-1
new upstream release from 2004-08-26
- files added:
- analysis.c
- files removed:
- INSTALL
- files modified:
- CHANGELOG
added
removed
models/calcite_-114_0.0000.gin
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single conv mole
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name calcite_-114_0.0000
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svectors
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253
C core 0.300859 0.300859 -21.235659 1.34353899 1.00000 0.00000
254
O core 0.142619 0.268945 -20.469191 1.01848700 1.00000 0.00000
255
O shel 0.142253 0.268872 -20.467421 -2.1330000 1.00000 0.00000
256
O core 0.553513 0.300859 -21.235657 1.01848700 1.00000 0.00000
257
O shel 0.554097 0.300859 -21.235657 -2.1330000 1.00000 0.00000
258
O core 0.206446 0.332772 -22.002125 1.01848700 1.00000 0.00000
259
O shel 0.206228 0.332846 -22.003895 -2.1330000 1.00000 0.00000
260
C core 0.548233 0.548233 -15.168326 1.34353899 1.00000 0.00000
261
O core 0.706473 0.580146 -15.934793 1.01848700 1.00000 0.00000
262
O shel 0.706839 0.580220 -15.936563 -2.1330000 1.00000 0.00000
263
O core 0.295579 0.548233 -15.168326 1.01848700 1.00000 0.00000
264
O shel 0.294995 0.548233 -15.168326 -2.1330000 1.00000 0.00000
265
O core 0.642646 0.516319 -14.401858 1.01848700 1.00000 0.00000
266
O shel 0.642864 0.516245 -14.400088 -2.1330000 1.00000 0.00000
267
O core 0.561939 0.435612 -20.469189 1.01848700 1.00000 0.00000
268
O shel 0.562157 0.435538 -20.467419 -2.1330000 1.00000 0.00000
269
C core 0.467526 0.467526 -21.235657 1.34353899 1.00000 0.00000
270
O core 0.214872 0.467526 -21.235657 1.01848700 1.00000 0.00000
271
O shel 0.214288 0.467526 -21.235657 -2.1330000 1.00000 0.00000
272
O core 0.625766 0.499439 -22.002125 1.01848700 1.00000 0.00000
273
O shel 0.626132 0.499513 -22.003895 -2.1330000 1.00000 0.00000
274
Ca core 0.343839 0.343839 -24.269321 2.00000000 1.00000 0.00000
275
Ca core 0.131566 0.631566 -15.168327 2.00000000 1.00000 0.00000
276
O core 0.556659 0.682986 -14.401859 1.01848700 1.00000 0.00000
277
O shel 0.556293 0.682912 -14.400089 -2.1330000 1.00000 0.00000
278
C core 0.714899 0.714899 -15.168327 1.34353899 1.00000 0.00000
279
O core 0.967553 0.714899 -15.168327 1.01848700 1.00000 0.00000
280
O shel 0.968137 0.714899 -15.168327 -2.1330000 1.00000 0.00000
281
O core 0.620486 0.746813 -15.934794 1.01848700 1.00000 0.00000
282
O shel 0.620268 0.746886 -15.936565 -2.1330000 1.00000 0.00000
283
Ca core 0.010506 0.010505 -24.269321 2.00000000 1.00000 0.00000
284
C core 0.134192 0.134192 -21.235657 1.34353899 1.00000 0.00000
285
O core 0.292433 0.166106 -22.002125 1.01848700 1.00000 0.00000
286
O shel 0.292798 0.166179 -22.003895 -2.1330000 1.00000 0.00000
287
O core 0.228606 0.102279 -20.469189 1.01848700 1.00000 0.00000
288
O shel 0.228824 0.102205 -20.467419 -2.1330000 1.00000 0.00000
289
O core -0.118462 0.134192 -21.235657 1.01848700 1.00000 0.00000
290
O shel -0.119045 0.134192 -21.235657 -2.1330000 1.00000 0.00000
291
Ca core 0.798233 0.298233 -15.168325 2.00000000 1.00000 0.00000
292
Ca core 0.964899 0.464899 -15.168326 2.00000000 1.00000 0.00000
293
Ca core 0.550859 0.050859 -21.235657 2.00000000 1.00000 0.00000
294
C core 0.381566 0.381566 -15.168325 1.34353899 1.00000 0.00000
295
O core 0.223326 0.349652 -14.401857 1.01848700 1.00000 0.00000
296
O shel 0.222960 0.349579 -14.400087 -2.1330000 1.00000 0.00000
297
O core 0.287153 0.413479 -15.934793 1.01848700 1.00000 0.00000
298
O shel 0.286935 0.413553 -15.936563 -2.1330000 1.00000 0.00000
299
O core 0.634220 0.381566 -15.168325 1.01848700 1.00000 0.00000
300
O shel 0.634804 0.381566 -15.168325 -2.1330000 1.00000 0.00000
301
C core 0.674546 0.174546 -18.201992 1.34353899 1.00000 0.00000
302
O core 0.516305 0.142632 -17.435524 1.01848700 1.00000 0.00000
303
O shel 0.515940 0.142558 -17.433754 -2.1330000 1.00000 0.00000
304
O core 0.927200 0.174546 -18.201992 1.01848700 1.00000 0.00000
305
O shel 0.927783 0.174546 -18.201992 -2.1330000 1.00000 0.00000
306
O core 0.580132 0.206459 -18.968458 1.01848700 1.00000 0.00000
307
O shel 0.579914 0.206533 -18.970228 -2.1330000 1.00000 0.00000
308
O core 0.935626 0.309299 -17.435522 1.01848700 1.00000 0.00000
309
O shel 0.935844 0.309225 -17.433752 -2.1330000 1.00000 0.00000
310
C core 0.841213 0.341212 -18.201990 1.34353899 1.00000 0.00000
311
O core 0.588559 0.341212 -18.201990 1.01848700 1.00000 0.00000
312
O shel 0.587975 0.341212 -18.201990 -2.1330000 1.00000 0.00000
313
O core 0.999453 0.373126 -18.968458 1.01848700 1.00000 0.00000
314
O shel 0.999819 0.373200 -18.970228 -2.1330000 1.00000 0.00000
315
O core 0.435598 0.061925 -23.502853 1.01848700 1.00000 0.00000
316
O shel 0.435233 0.061851 -23.501083 -2.1330000 1.00000 0.00000
317
C core 0.593839 0.093839 -24.269321 1.34353899 1.00000 0.00000
318
O core 0.846493 0.093839 -24.269321 1.01848700 1.00000 0.00000
319
O shel 0.847077 0.093839 -24.269321 -2.1330000 1.00000 0.00000
320
O core 0.499426 0.125752 -25.035789 1.01848700 1.00000 0.00000
321
O shel 0.499207 0.125826 -25.037560 -2.1330000 1.00000 0.00000
322
Ca core 0.717526 0.217526 -21.235657 2.00000000 1.00000 0.00000
323
Ca core 0.257879 0.257879 -18.201992 2.00000000 1.00000 0.00000
324
C core 0.507879 0.007879 -18.201992 1.34353899 1.00000 0.00000
325
O core 0.666120 0.039793 -18.968460 1.01848700 1.00000 0.00000
326
O shel 0.666485 0.039866 -18.970230 -2.1330000 1.00000 0.00000
327
O core 0.602293 -0.024035 -17.435524 1.01848700 1.00000 0.00000
328
O shel 0.602511 -0.024108 -17.433754 -2.1330000 1.00000 0.00000
329
O core 0.255225 0.007879 -18.201992 1.01848700 1.00000 0.00000
330
O shel 0.254642 0.007879 -18.201992 -2.1330000 1.00000 0.00000
331
Ca core 0.631566 0.131566 -15.168326 2.00000000 1.00000 0.00000
332
C core 0.427172 0.927172 -24.269321 1.34353899 1.00000 0.00000
333
O core 0.585413 0.959086 -25.035789 1.01848700 1.00000 0.00000
334
O shel 0.585778 0.959159 -25.037560 -2.1330000 1.00000 0.00000
335
O core 0.174518 0.927172 -24.269321 1.01848700 1.00000 0.00000
336
O shel 0.173935 0.927172 -24.269321 -2.1330000 1.00000 0.00000
337
O core 0.521586 0.895259 -23.502853 1.01848700 1.00000 0.00000
338
O shel 0.521804 0.895185 -23.501083 -2.1330000 1.00000 0.00000
339
Ca core 0.677172 0.677172 -24.269323 2.00000000 1.00000 0.00000
340
Ca core 0.843839 0.843839 -24.269325 2.00000000 1.00000 0.00000
341
C core 0.260506 0.760505 -24.269323 1.34353899 1.00000 0.00000
342
O core 0.102265 0.728592 -23.502855 1.01848700 1.00000 0.00000
343
O shel 0.101900 0.728518 -23.501085 -2.1330000 1.00000 0.00000
344
O core 0.166092 0.792419 -25.035789 1.01848700 1.00000 0.00000
345
O shel 0.165874 0.792493 -25.037561 -2.1330000 1.00000 0.00000
346
O core 0.513160 0.760505 -24.269323 1.01848700 1.00000 0.00000
347
O shel 0.513743 0.760505 -24.269323 -2.1330000 1.00000 0.00000
348
C core 0.800859 0.800859 -21.235657 1.34353899 1.00000 0.00000
349
O core 0.959100 0.832772 -22.002125 1.01848700 1.00000 0.00000
350
O shel 0.959465 0.832846 -22.003895 -2.1330000 1.00000 0.00000
351
O core 0.548205 0.800859 -21.235657 1.01848700 1.00000 0.00000
352
O shel 0.547622 0.800859 -21.235657 -2.1330000 1.00000 0.00000
353
O core 0.895273 0.768945 -20.469189 1.01848700 1.00000 0.00000
354
O shel 0.895491 0.768872 -20.467419 -2.1330000 1.00000 0.00000
355
Ca core 0.384192 0.884192 -21.235659 2.00000000 1.00000 0.00000
356
Ca core 0.924546 0.924546 -18.201994 2.00000000 1.00000 0.00000
357
O core 0.809285 0.935612 -20.469191 1.01848700 1.00000 0.00000
358
O shel 0.808920 0.935538 -20.467421 -2.1330000 1.00000 0.00000
359
C core 0.967526 0.967526 -21.235659 1.34353899 1.00000 0.00000
360
O core 1.220180 0.967526 -21.235659 1.01848700 1.00000 0.00000
361
O shel 1.220763 0.967526 -21.235659 -2.1330000 1.00000 0.00000
362
O core 0.873112 0.999439 -22.002127 1.01848700 1.00000 0.00000
363
O shel 0.872894 0.999513 -22.003897 -2.1330000 1.00000 0.00000
364
C core 0.634192 0.634192 -21.235657 1.34353899 1.00000 0.00000
365
O core 0.475952 0.602279 -20.469189 1.01848700 1.00000 0.00000
366
O shel 0.475587 0.602205 -20.467419 -2.1330000 1.00000 0.00000
367
O core 0.539779 0.666106 -22.002125 1.01848700 1.00000 0.00000
368
O shel 0.539561 0.666180 -22.003895 -2.1330000 1.00000 0.00000
369
O core 0.886846 0.634192 -21.235657 1.01848700 1.00000 0.00000
370
O shel 0.887430 0.634192 -21.235657 -2.1330000 1.00000 0.00000
371
C core 0.927172 0.427172 -24.269323 1.34353899 1.00000 0.00000
372
O core 0.768932 0.395259 -23.502855 1.01848700 1.00000 0.00000
373
O shel 0.768566 0.395185 -23.501085 -2.1330000 1.00000 0.00000
374
O core 1.179826 0.427172 -24.269321 1.01848700 1.00000 0.00000
375
O shel 1.180410 0.427172 -24.269321 -2.1330000 1.00000 0.00000
376
O core 0.832759 0.459086 -25.035789 1.01848700 1.00000 0.00000
377
O shel 0.832541 0.459159 -25.037560 -2.1330000 1.00000 0.00000
378
Ca core 0.510506 0.510505 -24.269321 2.00000000 1.00000 0.00000
379
Ca core 0.757879 0.757879 -18.201992 2.00000000 1.00000 0.00000
380
C core 0.881566 0.881566 -15.168327 1.34353899 1.00000 0.00000
381
O core 1.039806 0.913479 -15.934794 1.01848700 1.00000 0.00000
382
O shel 1.040172 0.913553 -15.936564 -2.1330000 1.00000 0.00000
383
O core 0.975979 0.849652 -14.401859 1.01848700 1.00000 0.00000
384
O shel 0.976198 0.849579 -14.400089 -2.1330000 1.00000 0.00000
385
O core 0.628912 0.881566 -15.168327 1.01848700 1.00000 0.00000
386
O shel 0.628329 0.881566 -15.168327 -2.1330000 1.00000 0.00000
387
C core 0.760506 0.260505 -24.269323 1.34353899 1.00000 0.00000
388
O core 0.918746 0.292419 -25.035789 1.01848700 1.00000 0.00000
389
O shel 0.919112 0.292493 -25.037560 -2.1330000 1.00000 0.00000
390
O core 0.854919 0.228592 -23.502855 1.01848700 1.00000 0.00000
391
O shel 0.855137 0.228518 -23.501085 -2.1330000 1.00000 0.00000
392
O core 0.507852 0.260505 -24.269323 1.01848700 1.00000 0.00000
393
O shel 0.507268 0.260505 -24.269323 -2.1330000 1.00000 0.00000
394
Ca core 0.884192 0.384192 -21.235657 2.00000000 1.00000 0.00000
395
396
dhkl 3.033665
397
398
sbulkenergy -1023.043030
399
400
elements
401
covalent 25 0.0000
402
covalent 26 0.0000
403
covalent 27 0.0000
404
covalent 28 0.0000
405
covalent 30 0.0000
406
covalent 48 0.0000
407
end
408
409
species
410
Cd core 2.000000
411
Mn core 2.000000
412
Mg core 2.000000
413
Zn core 2.000000
414
Ni core 2.000000
415
Co core 2.000000
416
Fe core 2.000000
417
Ca core 2.000000
418
C core 1.343539
419
O core 1.018487
420
O shel -2.133000
421
end
422
423
buck intra
424
O core O core 4030.30000 0.245497 0.0000000 0.000 2.500
425
426
buck
427
Ca core O shel 2154.06000 0.289118 0.0000000 0.000 10.000
428
429
buck inter
430
O shel O shel 64727.5050 0.198914 21.84357 0.000 15.000
431
432
buck
433
Cd core O shel 4329.81000 0.256300 0.0000000 0.000 10.000
434
435
buck
436
Mg core O shel 1039.58460 0.289329 0.0000000 0.000 10.000
437
438
buck
439
Co core O shel 1095.59850 0.286300 0.0000000 0.000 10.000
440
441
buck
442
Fe core O shel 2152.98610 0.265068 0.0000000 0.000 10.000
443
444
buck
445
Mn core O shel 2000.93570 0.272681 0.0000000 0.000 10.000
446
447
buck
448
Ni core O shel 1634.46190 0.266612 0.0000000 0.000 10.000
449
450
buck
451
Zn core O shel 1029.39000 0.289100 0.0000000 0.000 10.000
452
453
morse intra bond
454
C core O core 5.0000000 2.5228 1.19820 0.0000
455
456
spring
457
O 52.739130 10000.000
458
459
three bond intra
460
C core O core O core 1.7765 120.00
461
462
outofplane bond intra
463
C cor O cor O cor O cor 8.8279
464
465
466
dump calcite_-114_0.0000.res
Loggerhead is a web-based interface for Breezy
Version: 2.0.1