forked from materialsproject/pymatgen
-
Notifications
You must be signed in to change notification settings - Fork 0
/
feff_eels_x.inp
804 lines (799 loc) · 56 KB
/
feff_eels_x.inp
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
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
* This FEFF.inp file generated by pymatgen
TITLE comment: None given
TITLE Source:
TITLE Structure Summary: Mg2 C2 O6
TITLE Reduced formula: MgCO3
TITLE space group: (R-3c), space number: (167)
TITLE abc: 5.744816 5.744816 5.744816
TITLE angles: 48.206109 48.206109 48.206109
TITLE sites: 10
* 1 C 0.750000 0.750000 0.750000
* 2 C 0.250000 0.250000 0.250000
* 3 O 0.750000 0.473506 0.026494
* 4 O 0.026494 0.750000 0.473506
* 5 O 0.526494 0.973506 0.250000
* 6 O 0.250000 0.526494 0.973506
* 7 O 0.973506 0.250000 0.526494
* 8 O 0.473506 0.026494 0.750000
* 9 Mg 0.500000 0.500000 0.500000
* 10 Mg 0.000000 0.000000 0.000000
COREHOLE FSR
EXCHANGE 0 0.0 0.0 2
EDGE K
PRINT 1 0 0 0 0 0
FMS 7.5
CONTROL 1 1 1 1 1 1
SCF 6 0 30 .2 5
S02 0.0
RPATH -1
ELNES 4.0 .04 0.1
200 0 1 1
1 0 0
7.6 6.4
50 1
0 0
POTENTIALS
*ipot Z tag lmax1 lmax2 xnatph(stoichometry) spinph
******- **- ****- ******- ******- ********************** ********
0 6 C -1 -1 0.0001 0
1 6 C -1 -1 2 0
2 8 O -1 -1 6 0
3 12 Mg -1 -1 2 0
ATOMS
* x y z ipot Atom Distance Number
**********- ********** ********** ****** ****** ********** ********
0 0 0 0 C 0 0
-0.4738 -1.08546 0.529534 2 O 1.29735 177
1.18436 0 -0.529534 2 O 1.29735 260
-0.710558 1.08546 0 2 O 1.29735 555
-7.42841 4.80278 4.78758 2 O 10.0583 298
-1.43 8.72944 -4.78758 2 O 10.0583 314
-8.52114 -4.80278 2.34356 2 O 10.0583 377
2.61436 -8.72944 4.25804 2 O 10.0583 428
7.81058 5.88823 -2.34356 2 O 10.0583 513
6.95461 -5.88823 -4.25804 2 O 10.0583 517
-9.85122 1.96333 0.957929 1 C 10.0905 74
-8.13763 5.88911 -0.957239 1 C 10.0905 75
-7.28268 -1.96333 6.70275 1 C 10.0905 81
-2.14189 9.81402 0.957239 1 C 10.0905 90
-4.7128 -5.88911 6.70275 1 C 10.0905 93
2.14158 9.81402 -0.957929 1 C 10.0905 105
-2.14158 -9.81402 0.957929 1 C 10.0905 108
4.7128 5.88911 -6.70275 1 C 10.0905 120
2.14189 -9.81402 -0.957239 1 C 10.0905 123
7.28268 1.96333 -6.70275 1 C 10.0905 132
8.13763 -5.88911 0.957239 1 C 10.0905 138
9.85122 -1.96333 -0.957929 1 C 10.0905 139
-9.04075 -1.08546 4.35987 2 O 10.0956 144
4.66596 -8.93702 0.529534 2 O 10.0956 205
4.61155 7.85156 -4.35987 2 O 10.0956 267
6.32412 -7.85156 -0.529534 2 O 10.0956 285
-9.27751 1.08546 3.83034 2 O 10.0956 527
2.71664 8.93702 -3.83034 2 O 10.0956 562
-10.0652 -0.980788 0.47931 3 Mg 10.1242 601
-6.63803 6.87078 -3.35103 3 Mg 10.1242 606
-4.92546 -8.83235 0.47931 3 Mg 10.1242 626
1.92893 6.87078 -7.18137 3 Mg 10.1242 640
3.6415 -8.83235 -3.35103 3 Mg 10.1242 662
7.06869 -0.980788 -7.18137 3 Mg 10.1242 667
-7.06869 0.980788 7.18137 3 Mg 10.1242 686
-3.6415 8.83235 3.35103 3 Mg 10.1242 691
-1.92893 -6.87078 7.18137 3 Mg 10.1242 713
4.92546 8.83235 -0.47931 3 Mg 10.1242 727
6.63803 -6.87078 3.35103 3 Mg 10.1242 747
10.0652 0.980788 -0.47931 3 Mg 10.1242 752
-5.61222 6.76698 -5.21528 2 O 10.2219 149
9.80541 2.83945 0.528844 2 O 10.2219 214
-3.95674 7.85069 5.21528 2 O 10.2219 232
-6.52498 -7.85069 -0.528844 2 O 10.2219 234
0.144388 -6.76698 7.65998 2 O 10.2219 569
6.14414 -2.83945 -7.65998 2 O 10.2219 588
-4.7546 -1.0837 -9.04493 2 O 10.2758 156
5.5206 2.83857 8.18883 2 O 10.2758 200
-4.81004 -3.92403 -8.18883 2 O 10.2758 236
2.89528 3.92403 9.04493 2 O 10.2758 266
-2.42148 -2.83857 -9.57446 2 O 10.2758 549
3.57024 1.0837 9.57446 2 O 10.2758 578
-9.13933 0.878748 -4.78689 2 O 10.3544 293
-3.14226 4.80453 -8.61722 2 O 10.3544 310
-3.14627 4.8019 8.61722 2 O 10.3544 313
2.8508 8.72768 4.78689 2 O 10.3544 334
-8.5198 -4.8019 -3.40125 2 O 10.3544 376
-2.52674 -0.878748 10.0029 2 O 10.3544 398
-1.66645 -8.72768 -5.31642 2 O 10.3544 408
4.32661 -4.80453 8.08769 2 O 10.3544 432
1.81619 1.9642 -10.0029 2 O 10.3544 490
2.67247 -5.88736 -8.08769 2 O 10.3544 502
7.80925 5.88736 3.40125 2 O 10.3544 514
8.66553 -1.9642 5.31642 2 O 10.3544 522
-7.494 -4.90569 -5.26551 3 Mg 10.39 609
-4.06681 2.94587 -9.09584 3 Mg 10.39 616
1.07295 -4.90569 -9.09584 3 Mg 10.39 648
-1.07295 4.90569 9.09584 3 Mg 10.39 705
4.06681 -2.94587 9.09584 3 Mg 10.39 737
7.494 4.90569 5.26551 3 Mg 10.39 744
-4.00225 -6.97457 6.70275 2 O 10.4685 319
7.99324 0.877872 -6.70275 2 O 10.4685 361
-7.66383 6.97457 -1.48677 2 O 10.4685 374
10.325 -0.877872 -1.48746 2 O 10.4685 445
-3.32625 9.81402 1.48677 2 O 10.4685 462
-3.32594 -9.81402 1.48746 2 O 10.4685 482
-5.9944 -3.92403 -7.6593 1 C 10.4879 13
-4.2808 0.001752 -9.57446 1 C 10.4879 17
-1.71092 -3.92403 -9.57446 1 C 10.4879 31
1.71092 3.92403 9.57446 1 C 10.4879 42
4.2808 -0.001752 9.57446 1 C 10.4879 56
5.9944 3.92403 7.6593 1 C 10.4879 60
-2.18472 -5.00949 -9.04493 2 O 10.5678 171
1.23712 2.83857 10.104 2 O 10.5678 182
-3.09644 0.001752 -10.104 2 O 10.5678 240
5.46516 -0.001752 9.04493 2 O 10.5678 279
-6.70495 -2.83857 -7.6593 2 O 10.5678 533
5.28384 5.00949 7.6593 2 O 10.5678 581
-3.90099 -8.93702 4.35987 2 O 10.6816 170
9.75131 0 -4.35987 2 O 10.6816 289
-5.85032 8.93702 -0 2 O 10.6816 531
-5.6149 6.76523 6.27435 2 O 10.8011 151
6.3809 -5.01036 -7.13045 2 O 10.8011 207
-3.95406 7.85244 -6.27435 2 O 10.8011 230
2.0393 -7.85244 7.13045 2 O 10.8011 272
-8.41989 -6.76523 0.00069 2 O 10.8011 532
9.56865 5.01036 -0.00069 2 O 10.8011 595
-5.71347 8.72944 -2.87241 2 O 10.8212 299
-5.71481 8.72856 2.87241 2 O 10.8212 300
-5.95126 -8.72856 2.34356 2 O 10.8212 391
-1.66912 -8.72944 6.17321 2 O 10.8212 410
8.66821 -1.96245 -6.17321 2 O 10.8212 520
10.3805 1.96245 -2.34356 2 O 10.8212 523
-6.4682 -5.00949 -7.12976 2 O 10.852 153
3.807 -1.08721 10.104 2 O 10.852 196
-0.526563 -3.92403 -10.104 2 O 10.852 255
7.17875 3.92403 7.12976 2 O 10.852 282
-4.99136 1.08721 -9.57446 2 O 10.852 536
1.00036 5.00949 9.57446 2 O 10.852 561
-7.49668 -4.90745 6.22413 3 Mg 10.9098 611
-0.64229 10.7957 -1.43655 3 Mg 10.9098 623
9.63723 -4.90745 -1.43655 3 Mg 10.9098 673
-9.63723 4.90745 1.43655 3 Mg 10.9098 680
0.64229 -10.7957 1.43655 3 Mg 10.9098 730
7.49668 4.90745 -6.22413 3 Mg 10.9098 742
0.382175 10.691 2.44401 2 O 10.9735 168
5.52461 2.8412 -9.04562 2 O 10.9735 197
-9.95114 3.92666 -2.44401 2 O 10.9735 217
-4.81405 -3.92666 9.04562 2 O 10.9735 239
-1.56653 -10.691 -1.91448 2 O 10.9735 564
10.4249 -2.8412 1.91448 2 O 10.9735 599
-10.2792 -3.92491 0.00069 1 C 11.003 2
-6.8547 3.92491 7.65998 1 C 11.003 8
-5.13842 7.85244 -5.74482 1 C 11.003 9
-5.1411 7.85069 5.74482 1 C 11.003 11
-7.70933 -7.85069 0.00069 1 C 11.003 12
-0.854945 7.85244 -7.65998 1 C 11.003 24
0.854945 -7.85244 7.65998 1 C 11.003 49
7.70933 7.85069 -0.00069 1 C 11.003 61
5.1411 -7.85069 -5.74482 1 C 11.003 62
5.13842 -7.85244 5.74482 1 C 11.003 64
6.8547 -3.92491 -7.65998 1 C 11.003 65
10.2792 3.92491 -0.00069 1 C 11.003 71
-0.471124 -1.0837 -10.9601 2 O 11.0236 175
2.95072 6.76436 8.18883 2 O 11.0236 186
-7.37992 0.001752 -8.18883 2 O 11.0236 223
1.18168 -0.001752 10.9601 2 O 11.0236 262
-4.13507 -6.76436 -7.6593 2 O 11.0236 546
7.85372 1.0837 7.6593 2 O 11.0236 594
-1.43103 -10.8995 0.957929 2 O 11.0347 336
10.5618 -3.04879 -0.957929 2 O 11.0347 367
-1.66809 10.8995 0.427706 2 O 11.0347 389
7.75648 3.04879 -7.23228 2 O 11.0347 436
-9.32199 5.88911 -0.427706 2 O 11.0347 449
-5.89716 -5.88911 7.23228 2 O 11.0347 465
-7.42573 4.80453 -6.70205 2 O 11.097 296
-1.43267 8.72768 6.70205 2 O 11.097 316
-5.94992 -8.72768 -3.40125 2 O 11.097 390
0.043136 -4.80453 10.0029 2 O 11.097 414
4.38607 -1.96158 -10.0029 2 O 11.097 506
10.3791 1.96158 3.40125 2 O 11.097 524
-9.84989 1.9642 -4.78689 1 C 11.1262 73
-8.9936 -5.88736 -2.87172 1 C 11.1262 77
-3.85281 5.88999 -8.61722 1 C 11.1262 85
-3.85683 5.88736 8.61722 1 C 11.1262 88
-3.00054 -1.9642 10.5324 1 C 11.1262 97
2.14025 9.81314 4.78689 1 C 11.1262 106
-2.14025 -9.81314 -4.78689 1 C 11.1262 107
3.00054 1.9642 -10.5324 1 C 11.1262 116
3.85683 -5.88736 -8.61722 1 C 11.1262 125
3.85281 -5.88999 8.61722 1 C 11.1262 128
8.9936 5.88736 2.87172 1 C 11.1262 136
9.84989 -1.9642 4.78689 1 C 11.1262 140
-8.13897 5.88823 4.78758 1 C 11.1281 76
-8.99494 -5.88823 2.8731 1 C 11.1281 78
-2.14055 9.81489 -4.78758 1 C 11.1281 89
2.14055 -9.81489 4.78758 1 C 11.1281 124
8.99494 5.88823 -2.8731 1 C 11.1281 135
8.13897 -5.88823 -4.78758 1 C 11.1281 137
0.383513 10.6919 -3.3008 2 O 11.1964 167
7.23687 6.76611 -5.21597 2 O 11.1964 201
-9.95248 3.92578 3.3008 2 O 11.1964 218
-9.09619 -3.92578 5.21597 2 O 11.1964 222
2.71561 -10.6919 1.91517 2 O 11.1964 584
8.71268 -6.76611 -1.91517 2 O 11.1964 596
-8.28305 -6.97282 -2.87172 2 O 11.2016 301
-2.28999 -3.04966 10.5324 2 O 11.2016 323
3.7111 0.878748 -10.5324 2 O 11.2016 344
9.70416 4.8019 2.87172 2 O 11.2016 365
-9.37609 3.04966 -5.31642 2 O 11.2016 371
-3.38303 6.97282 8.08769 2 O 11.2016 388
4.33063 -4.8019 -9.14676 2 O 11.2016 429
10.3237 -0.878748 4.25735 2 O 11.2016 446
-5.03717 5.88999 -8.08769 2 O 11.2016 457
0.955889 9.81314 5.31642 2 O 11.2016 480
-3.3246 -9.81314 -4.25735 2 O 11.2016 481
2.66846 -5.88999 9.14676 2 O 11.2016 505
-8.28438 -6.97369 2.8731 2 O 11.2035 302
9.7055 4.80278 -2.8731 2 O 11.2035 364
-7.66517 6.97369 4.25804 2 O 11.2035 375
8.61277 -4.80278 -5.31711 2 O 11.2035 442
-3.32491 9.81489 -4.25804 2 O 11.2035 461
0.956197 -9.81489 5.31711 2 O 11.2035 501
2.85245 -10.8995 -0.957239 2 O 11.3071 353
8.84819 -6.97457 0.957239 2 O 11.3071 366
2.61538 10.8995 -1.48746 2 O 11.3071 406
5.1866 6.97457 -7.23228 2 O 11.3071 423
-11.0356 1.96333 1.48746 2 O 11.3071 448
-8.46704 -1.96333 7.23228 2 O 11.3071 453
-7.3285 2.83945 8.18952 2 O 11.3507 148
4.6673 -8.93614 -5.21528 2 O 11.3507 204
0.329412 7.85244 -8.18952 2 O 11.3507 248
6.32278 -7.85244 5.21528 2 O 11.3507 286
-10.9898 -2.83945 0.00069 2 O 11.3507 525
6.99878 8.93614 -0.00069 2 O 11.3507 582
-9.14201 0.876996 6.70275 2 O 11.3698 295
2.85348 8.72944 -6.70275 2 O 11.3698 332
-11.091 -0.876996 2.34356 2 O 11.3698 370
6.89783 -8.72944 2.34287 2 O 11.3698 441
5.2407 9.81402 -2.34356 2 O 11.3698 497
5.24101 -9.81402 -2.34287 2 O 11.3698 515
4.49479 2.94237 10.0531 3 Mg 11.3985 659
-4.49479 -2.94237 -10.0531 3 Mg 11.3985 694
-10.0639 -0.979913 -5.26551 3 Mg 11.4003 600
-8.35028 2.94587 -7.18067 3 Mg 11.4003 603
-4.92412 -8.83148 -5.26551 3 Mg 11.4003 625
0.21667 2.94587 -11.011 3 Mg 11.4003 636
-0.640643 -8.83148 -7.18067 3 Mg 11.4003 645
2.78655 -0.979913 -11.011 3 Mg 11.4003 652
-2.78655 0.979913 11.011 3 Mg 11.4003 701
0.640643 8.83148 7.18067 3 Mg 11.4003 708
-0.21667 -2.94587 11.011 3 Mg 11.4003 717
4.92412 8.83148 5.26551 3 Mg 11.4003 728
8.35028 -2.94587 7.18067 3 Mg 11.4003 750
10.0639 0.979913 5.26551 3 Mg 11.4003 753
-3.89996 10.6919 -1.38563 2 O 11.465 152
9.80675 2.84032 -5.21597 2 O 11.465 213
-8.23888 7.85156 1.38563 2 O 11.465 219
-6.52631 -7.85156 5.21597 2 O 11.465 235
-1.56787 -10.6919 3.83034 2 O 11.465 565
10.4263 -2.84032 -3.83034 2 O 11.465 598
-8.56428 0.001752 -7.6593 1 C 11.4896 3
-3.42452 -7.84981 -7.6593 1 C 11.4896 28
0.002676 0.001752 -11.4896 1 C 11.4896 35
-0.002676 -0.001752 11.4896 1 C 11.4896 38
3.42452 7.84981 7.6593 1 C 11.4896 45
8.56428 -0.001752 7.6593 1 C 11.4896 70
-9.03808 -1.0837 -7.12976 2 O 11.5626 142
8.09048 -1.08721 8.18883 2 O 11.5626 212
-2.24016 -7.84981 -8.18883 2 O 11.5626 252
4.60888 7.84981 7.12976 2 O 11.5626 269
-0.707881 1.08721 -11.4896 2 O 11.5626 553
-0.713234 1.0837 11.4896 2 O 11.5626 557
-10.8529 -3.04703 -2.87172 2 O 11.6326 291
-4.85987 0.87612 10.5324 2 O 11.6326 309
1.14122 4.80453 -10.5324 2 O 11.6326 328
7.13428 8.72768 2.87172 2 O 11.6326 352
-11.0897 -0.87612 -3.40125 2 O 11.6326 369
-5.09662 3.04703 10.0029 2 O 11.6326 384
2.61703 -8.72768 -7.23159 2 O 11.6326 426
8.61009 -4.80453 6.17252 2 O 11.6326 444
-0.753694 5.88999 -10.0029 2 O 11.6326 474
5.23937 9.81314 3.40125 2 O 11.6326 498
0.958873 -9.81314 -6.17252 2 O 11.6326 499
6.95193 -5.88999 7.23159 2 O 11.6326 519
-10.8543 -3.04791 2.8731 2 O 11.6344 292
7.13562 8.72856 -2.8731 2 O 11.6344 351
-9.37876 3.04791 6.17321 2 O 11.6344 373
6.89917 -8.72856 -3.40194 2 O 11.6344 440
0.958565 9.81489 -6.17321 2 O 11.6344 478
5.23967 -9.81489 3.40194 2 O 11.6344 516
-5.78442 -0.98254 10.0538 3 Mg 11.6406 615
-0.643628 10.7948 4.30827 3 Mg 11.6406 624
-3.21454 -4.90832 10.0538 3 Mg 11.6406 631
3.63985 10.7948 2.3931 3 Mg 11.6406 644
9.63589 -4.90832 4.30827 3 Mg 11.6406 674
11.3495 -0.98254 2.3931 3 Mg 11.6406 676
-11.3495 0.98254 -2.3931 3 Mg 11.6406 677
-9.63589 4.90832 -4.30827 3 Mg 11.6406 679
-3.63985 -10.7948 -2.3931 3 Mg 11.6406 709
3.21454 4.90832 -10.0538 3 Mg 11.6406 722
0.643628 -10.7948 -4.30827 3 Mg 11.6406 729
5.78442 0.98254 -10.0538 3 Mg 11.6406 738
2.95473 6.76698 -9.04562 2 O 11.6767 183
4.66565 10.691 0.528844 2 O 11.6767 187
-11.6647 0.000876 -0.528844 2 O 11.6767 216
-7.38394 -0.000876 9.04562 2 O 11.6767 226
2.71694 -10.691 -3.82965 2 O 11.6767 583
8.71134 -6.76698 3.82965 2 O 11.6767 597
-3.041 2.84208 -10.9601 2 O 11.7239 160
7.23419 6.76436 6.27366 2 O 11.7239 203
-9.09352 -3.92403 -6.27366 2 O 11.7239 220
-1.3882 3.92403 10.9601 2 O 11.7239 247
0.148402 -6.76436 -9.57446 2 O 11.7239 566
6.14012 -2.84208 9.57446 2 O 11.7239 591
-10.753 -5.01036 0.530223 2 O 11.8749 141
4.66462 -8.9379 6.27435 2 O 11.8749 206
8.89369 7.85069 -0.530223 2 O 11.8749 283
6.32546 -7.85069 -6.27435 2 O 11.8749 284
-7.56525 5.01036 7.65998 2 O 11.8749 530
-1.5655 8.9379 -7.65998 2 O 11.8749 543
-10.0666 -0.981664 6.22413 3 Mg 11.876 602
-4.92577 10.7957 0.47862 3 Mg 11.876 608
-4.9268 -8.83323 6.22413 3 Mg 11.876 627
3.64119 10.7957 -3.35172 3 Mg 11.876 643
7.92363 -8.83323 0.47862 3 Mg 11.876 672
11.3508 -0.981664 -3.35172 3 Mg 11.876 675
-11.3508 0.981664 3.35172 3 Mg 11.876 678
-7.92363 8.83323 -0.47862 3 Mg 11.876 681
-3.64119 -10.7957 3.35172 3 Mg 11.876 710
4.9268 8.83323 -6.22413 3 Mg 11.876 726
4.92577 -10.7957 -0.47862 3 Mg 11.876 745
10.0666 0.981664 -6.22413 3 Mg 11.876 751
-11.1355 3.92666 -1.91448 1 C 11.9617 1
-5.99841 -3.92666 9.57515 1 C 11.9617 16
0.855975 11.7765 1.91448 1 C 11.9617 27
-0.855975 -11.7765 -1.91448 1 C 11.9617 46
5.99841 3.92666 -9.57515 1 C 11.9617 57
11.1355 -3.92666 1.91448 1 C 11.9617 72
-7.32448 2.84208 -9.04493 2 O 11.9807 145
9.80407 2.83857 6.27366 2 O 11.9807 215
-6.52364 -7.84981 -6.27366 2 O 11.9807 233
0.325398 7.84981 9.04493 2 O 11.9807 251
1.862 -2.83857 -11.4896 2 O 11.9807 570
1.85665 -2.84208 11.4896 2 O 11.9807 574
-1.42969 -10.8986 -4.78689 2 O 11.9891 335
4.56738 -6.97282 -8.61722 2 O 11.9891 354
4.56337 -6.97544 8.61722 2 O 11.9891 357
10.5604 -3.04966 4.78689 2 O 11.9891 368
-3.37901 6.97544 -9.14676 2 O 11.9891 385
2.61405 10.8986 4.25735 2 O 11.9891 407
3.47434 3.04966 -11.0619 2 O 11.9891 419
9.4674 6.97282 2.34219 2 O 11.9891 439
-11.0342 1.9642 -4.25735 2 O 11.9891 447
-10.178 -5.88736 -2.34219 2 O 11.9891 450
-5.04118 5.88736 9.14676 2 O 11.9891 460
-4.1849 -1.9642 11.0619 2 O 11.9891 469
-1.4996 -0.981664 2.39379 3 Mg 2.99043 634
0.213994 2.94412 0.47862 3 Mg 2.99043 638
2.78387 -0.981664 0.47862 3 Mg 2.99043 654
-2.78387 0.981664 -0.47862 3 Mg 2.99043 699
-0.213994 -2.94412 -0.47862 3 Mg 2.99043 715
1.4996 0.981664 -2.39379 3 Mg 2.99043 719
-0.573713 0.877872 -2.87241 2 O 3.05786 325
-0.575052 0.876996 2.87241 2 O 3.05786 326
-2.52407 -0.876996 -1.48677 2 O 3.05786 396
1.75807 -0.877872 2.34287 2 O 3.05786 417
0.101252 -1.96245 -2.34287 2 O 3.05786 487
1.81351 1.96245 1.48677 2 O 3.05786 492
1.2398 2.84032 -1.38563 2 O 3.39478 180
-3.09912 0 1.38563 2 O 3.39478 242
1.85932 -2.84032 0 2 O 3.39478 572
-2.99787 -1.96245 -0.957239 1 C 3.70874 95
-1.28427 1.96333 -2.87241 1 C 3.70874 99
-1.28561 1.96245 2.87241 1 C 3.70874 100
1.28561 -1.96245 -2.87241 1 C 3.70874 113
1.28427 -1.96333 2.87241 1 C 3.70874 114
2.99787 1.96245 0.957239 1 C 3.70874 118
-1.49826 -0.980788 -3.35103 3 Mg 3.79949 633
1.49826 0.980788 3.35103 3 Mg 3.79949 720
-2.28731 -3.04791 -0.957239 2 O 3.9291 321
3.70843 0.876996 0.957239 2 O 3.9291 346
-0.811809 3.04791 2.34287 2 O 3.9291 401
1.75941 -0.876996 -3.40194 2 O 3.9291 416
-2.46863 1.96333 -2.34287 2 O 3.9291 471
0.099913 -1.96333 3.40194 2 O 3.9291 488
-3.04368 2.84032 0.529534 2 O 4.19665 162
3.80968 -1.08546 -1.38563 2 O 4.19665 194
-1.38552 3.92578 -0.529534 2 O 4.19665 245
-0.529239 -3.92578 1.38563 2 O 4.19665 257
-2.42415 -2.84032 1.91517 2 O 4.19665 551
3.57292 1.08546 -1.91517 2 O 4.19665 576
1.99617 -3.04791 -2.87241 2 O 4.63952 341
1.99483 -3.04879 2.87241 2 O 4.63952 342
-0.810471 3.04879 -3.40194 2 O 4.63952 400
3.47167 3.04791 0.427706 2 O 4.63952 421
-4.18223 -1.96245 -0.427706 2 O 4.63952 467
-2.46997 1.96245 3.40194 2 O 4.63952 472
-4.28348 0 1.91517 1 C 4.69213 19
-2.56988 3.92578 -0 1 C 4.69213 22
-1.7136 -3.92578 1.91517 1 C 4.69213 33
1.7136 3.92578 -1.91517 1 C 4.69213 40
2.56988 -3.92578 -0 1 C 4.69213 51
4.28348 0 -1.91517 1 C 4.69213 54
-4.85719 0.877872 -0.957239 2 O 5.02785 307
1.13854 4.80278 0.957239 2 O 5.02785 330
-2.52541 -0.877872 4.25804 2 O 5.02785 397
0.045812 -4.80278 -1.48677 2 O 5.02785 412
1.81485 1.96333 -4.25804 2 O 5.02785 491
4.38339 -1.96333 1.48677 2 O 5.02785 508
-0.472462 -1.08458 -5.21528 2 O 5.34778 176
1.23846 2.83945 4.35918 2 O 5.34778 181
-3.09778 0.000876 -4.35918 2 O 5.34778 241
1.18302 -0.000876 5.21528 2 O 5.34778 261
-2.42282 -2.83945 -3.82965 2 O 5.34778 550
3.57158 1.08458 3.82965 2 O 5.34778 577
-4.75728 -1.08546 2.4447 2 O 5.4577 158
2.09608 -5.01124 0.529534 2 O 5.4577 191
2.89795 3.92578 -2.4447 2 O 5.4577 264
3.75424 -3.92578 -0.529534 2 O 5.4577 274
-4.99404 1.08546 1.91517 2 O 5.4577 538
1.00304 5.01124 -1.91517 2 O 5.4577 559
-4.06948 2.94412 2.39379 3 Mg 5.56406 618
1.07028 -4.90745 2.39379 3 Mg 5.56406 650
4.49747 2.94412 -1.43655 3 Mg 5.56406 657
-4.49747 -2.94412 1.43655 3 Mg 5.56406 696
-1.07028 4.90745 -2.39379 3 Mg 5.56406 703
4.06948 -2.94412 -2.39379 3 Mg 5.56406 735
-4.28214 0.000876 -3.82965 1 C 5.74482 18
-1.71226 -3.92491 -3.82965 1 C 5.74482 32
0.001338 0.000876 -5.74482 1 C 5.74482 36
-0.001338 -0.000876 5.74482 1 C 5.74482 37
1.71226 3.92491 3.82965 1 C 5.74482 41
4.28214 -0.000876 3.82965 1 C 5.74482 55
-4.75594 -1.08458 -3.30011 2 O 5.88948 157
3.80834 -1.08633 4.35918 2 O 5.88948 195
-0.527901 -3.92491 -4.35918 2 O 5.88948 256
2.89662 3.92491 3.30011 2 O 5.88948 265
-0.70922 1.08633 -5.74482 2 O 5.88948 554
-0.711896 1.08458 5.74482 2 O 5.88948 556
-5.56775 1.96333 -0.957239 1 C 5.98087 83
-2.99921 -1.96333 4.78758 1 C 5.98087 96
0.427988 5.88823 0.957239 1 C 5.98087 103
-0.427988 -5.88823 -0.957239 1 C 5.98087 110
2.99921 1.96333 -4.78758 1 C 5.98087 117
5.56775 -1.96333 0.957239 1 C 5.98087 130
-2.1874 -5.01124 2.4447 2 O 5.98947 173
5.46784 0 -2.4447 2 O 5.98947 277
-3.28044 5.01124 0 2 O 5.98947 541
-5.78174 -0.980788 -1.43586 3 Mg 6.03756 613
-4.06815 2.94499 -3.35103 3 Mg 6.03756 617
-3.21186 -4.90657 -1.43586 3 Mg 6.03756 629
0.215332 2.94499 -5.2662 3 Mg 6.03756 637
1.07161 -4.90657 -3.35103 3 Mg 6.03756 649
2.78521 -0.980788 -5.2662 3 Mg 6.03756 653
-2.78521 0.980788 5.2662 3 Mg 6.03756 700
-1.07161 4.90657 3.35103 3 Mg 6.03756 704
-0.215332 -2.94499 5.2662 3 Mg 6.03756 716
3.21186 4.90657 1.43586 3 Mg 6.03756 724
4.06815 -2.94499 3.35103 3 Mg 6.03756 736
5.78174 0.980788 1.43586 3 Mg 6.03756 740
-2.28865 -3.04879 4.78758 2 O 6.11996 322
3.70976 0.877872 -4.78758 2 O 6.11996 345
-5.09395 3.04879 -1.48677 2 O 6.11996 382
6.04155 -0.877872 0.427706 2 O 6.11996 434
-0.75637 5.88823 1.48677 2 O 6.11996 476
-1.61234 -5.88823 -0.427706 2 O 6.11996 484
-2.18606 -5.01036 -3.30011 2 O 6.3854 172
-0.475138 -1.08633 6.27435 2 O 6.3854 178
1.1857 0.000876 -6.27435 2 O 6.3854 259
5.4665 -0.000876 3.30011 2 O 6.3854 278
-4.9927 1.08633 -3.82965 2 O 6.3854 537
1.0017 5.01036 3.82965 2 O 6.3854 560
-3.14359 4.80365 -2.87241 2 O 6.41935 311
-3.14493 4.80278 2.87241 2 O 6.41935 312
-4.23766 -4.80278 0.428396 2 O 6.41935 393
0.044474 -4.80365 4.25804 2 O 6.41935 413
4.38473 -1.96245 -4.25804 2 O 6.41935 507
6.09699 1.96245 -0.428396 2 O 6.41935 511
-3.04234 2.8412 -5.21528 2 O 6.67289 161
5.52194 2.83945 2.44401 2 O 6.67289 199
-4.81138 -3.92491 -2.44401 2 O 6.67289 237
-1.38686 3.92491 5.21528 2 O 6.67289 246
1.86066 -2.83945 -5.74482 2 O 6.67289 571
1.85798 -2.8412 5.74482 2 O 6.67289 573
-4.85853 0.876996 4.78758 2 O 6.87716 308
1.13988 4.80365 -4.78758 2 O 6.87716 329
-6.80755 -0.876996 0.428396 2 O 6.87716 379
4.32795 -4.80365 2.34287 2 O 6.87716 431
3.52711 5.88823 -0.428396 2 O 6.87716 495
2.67113 -5.88823 -2.34287 2 O 6.87716 503
0.212656 2.94324 6.22344 3 Mg 6.8876 639
2.78254 -0.98254 6.22344 3 Mg 6.8876 655
4.49613 2.94324 4.30827 3 Mg 6.8876 658
-4.49613 -2.94324 -4.30827 3 Mg 6.8876 695
-2.78254 0.98254 -6.22344 3 Mg 6.8876 698
-0.212656 -2.94324 -6.22344 3 Mg 6.8876 714
-1.33008 6.76611 -1.38563 2 O 7.03344 165
5.52327 2.84032 -3.3008 2 O 7.03344 198
-5.669 3.92578 1.38563 2 O 7.03344 228
-4.81272 -3.92578 3.3008 2 O 7.03344 238
0.145726 -6.76611 1.91517 2 O 7.03344 568
6.1428 -2.84032 -1.91517 2 O 7.03344 589
0.28257 -6.97369 -0.957239 2 O 7.04475 338
6.27831 -3.04879 0.957239 2 O 7.04475 359
0.901788 6.97369 0.427706 2 O 7.04475 404
3.47301 3.04879 -5.31711 2 O 7.04475 420
-6.75211 1.96333 -0.427706 2 O 7.04475 455
-4.18356 -1.96333 5.31711 2 O 7.04475 468
-5.78308 -0.981664 4.30896 3 Mg 7.27838 614
-2.35589 6.8699 0.47862 3 Mg 7.27838 621
-3.2132 -4.90745 4.30896 3 Mg 7.27838 630
1.92759 6.8699 -1.43655 3 Mg 7.27838 641
5.35375 -4.90745 0.47862 3 Mg 7.27838 665
7.06735 -0.981664 -1.43655 3 Mg 7.27838 668
-7.06735 0.981664 1.43655 3 Mg 7.27838 685
-5.35375 4.90745 -0.47862 3 Mg 7.27838 688
-1.92759 -6.8699 1.43655 3 Mg 7.27838 712
3.2132 4.90745 -4.30896 3 Mg 7.27838 723
2.35589 -6.8699 -0.47862 3 Mg 7.27838 732
5.78308 0.981664 -4.30896 3 Mg 7.27838 739
-6.57079 -3.04791 0.957929 2 O 7.30634 304
5.42202 4.80278 -0.957929 2 O 7.30634 349
-5.09529 3.04791 4.25804 2 O 7.30634 383
4.32929 -4.80278 -3.40194 2 O 7.30634 430
-0.755032 5.88911 -4.25804 2 O 7.30634 475
2.66979 -5.88911 3.40194 2 O 7.30634 504
-5.99574 -3.92491 -1.91448 1 C 7.41748 14
-2.56854 3.92666 -5.74482 1 C 7.41748 21
-2.57122 3.92491 5.74482 1 C 7.41748 23
2.57122 -3.92491 -5.74482 1 C 7.41748 50
2.56854 -3.92666 5.74482 1 C 7.41748 52
5.99574 3.92491 1.91448 1 C 7.41748 59
-3.04502 2.83945 6.27435 2 O 7.53008 163
2.09742 -5.01036 -5.21528 2 O 7.53008 190
-1.38418 3.92666 -6.27435 2 O 7.53008 244
3.7529 -3.92666 5.21528 2 O 7.53008 275
-6.70629 -2.83945 -1.91448 2 O 7.53008 534
5.28518 5.01036 1.91448 2 O 7.53008 580
-2.99653 -1.96158 -6.70205 1 C 7.59898 94
2.99653 1.96158 6.70205 1 C 7.59898 119
-7.28134 -1.96245 0.957929 1 C 7.60177 80
-5.56909 1.96245 4.78758 1 C 7.60177 84
-3.85415 5.88911 -2.87241 1 C 7.60177 86
-3.85549 5.88823 2.87241 1 C 7.60177 87
-4.71146 -5.88823 0.957929 1 C 7.60177 92
0.429326 5.88911 -4.78758 1 C 7.60177 102
-0.429326 -5.88911 4.78758 1 C 7.60177 111
4.71146 5.88823 -0.957929 1 C 7.60177 121
3.85549 -5.88823 -2.87241 1 C 7.60177 126
3.85415 -5.88911 2.87241 1 C 7.60177 127
5.56909 -1.96245 -4.78758 1 C 7.60177 129
7.28134 1.96245 -0.957929 1 C 7.60177 133
-2.28597 -3.04703 -6.70205 2 O 7.70893 320
3.70709 0.87612 6.70205 2 O 7.70893 347
-2.52273 -0.87612 -7.23159 2 O 7.70893 395
3.47033 3.04703 6.17252 2 O 7.70893 422
-4.18089 -1.96158 -6.17252 2 O 7.70893 466
1.81217 1.96158 7.23159 2 O 7.70893 493
1.24114 2.8412 -7.13045 2 O 7.77536 179
2.95206 6.76523 2.44401 2 O 7.77536 185
-7.38126 0.000876 -2.44401 2 O 7.77536 224
-3.10046 -0.000876 7.13045 2 O 7.77536 243
0.147064 -6.76523 -3.82965 2 O 7.77536 567
6.14146 -2.8412 3.82965 2 O 7.77536 590
2.95339 6.76611 -3.3008 2 O 8.0869 184
-7.3826 0 3.3008 2 O 8.0869 225
4.4292 -6.76611 0 2 O 8.0869 586
-4.00091 -6.97369 0.957929 2 O 8.09674 318
7.9919 0.876996 -0.957929 2 O 8.09674 362
-3.38169 6.97369 2.34287 2 O 8.09674 387
6.04289 -0.876996 -5.31711 2 O 8.09674 433
-5.03851 5.88911 -2.34287 2 O 8.09674 458
-1.61368 -5.88911 5.31711 2 O 8.09674 485
-6.85336 3.92578 1.91517 1 C 8.127 7
-5.99707 -3.92578 3.83034 1 C 8.127 15
-0.856284 7.85156 -1.91517 1 C 8.127 25
0.856284 -7.85156 1.91517 1 C 8.127 48
5.99707 3.92578 -3.83034 1 C 8.127 58
6.85336 -3.92578 -1.91517 1 C 8.127 66
-1.33142 6.76523 4.35918 2 O 8.15742 166
3.81101 -1.08458 -7.13045 2 O 8.15742 193
-5.66766 3.92666 -4.35918 2 O 8.15742 227
-0.530577 -3.92666 7.13045 2 O 8.15742 258
-4.13641 -6.76523 -1.91448 2 O 8.15742 547
7.85506 1.08458 1.91448 2 O 8.15742 593
-7.32716 2.84032 2.4447 2 O 8.2299 147
6.37956 -5.01124 -1.38563 2 O 8.2299 208
0.328074 7.85156 -2.4447 2 O 8.2299 249
2.04064 -7.85156 1.38563 2 O 8.2299 271
-6.70763 -2.84032 3.83034 2 O 8.2299 535
5.28652 5.01124 -3.83034 2 O 8.2299 579
-6.46954 -5.01036 -1.38495 2 O 8.2992 154
2.09474 -5.01211 6.27435 2 O 8.2992 192
3.75558 -3.92491 -6.27435 2 O 8.2992 273
7.18009 3.92491 1.38495 2 O 8.2992 281
-3.2791 5.01211 -5.74482 2 O 8.2992 540
-3.28178 5.01036 5.74482 2 O 8.2992 542
-4.85585 0.878748 -6.70205 2 O 8.3228 306
1.13721 4.8019 6.70205 2 O 8.3228 331
-4.23633 -4.8019 -5.31642 2 O 8.3228 392
1.75673 -0.878748 8.08769 2 O 8.3228 418
0.10259 -1.96158 -8.08769 2 O 8.3228 486
6.09565 1.96158 5.31642 2 O 8.3228 512
-1.50094 -0.98254 8.1386 3 Mg 8.33397 635
1.92625 6.86902 4.30827 3 Mg 8.33397 642
7.06601 -0.98254 4.30827 3 Mg 8.33397 669
-7.06601 0.98254 -4.30827 3 Mg 8.33397 684
-1.92625 -6.86902 -4.30827 3 Mg 8.33397 711
1.50094 0.98254 -8.1386 3 Mg 8.33397 718
0.281232 -6.97457 4.78758 2 O 8.46431 339
6.27964 -3.04791 -4.78758 2 O 8.46431 358
-3.38035 6.97457 -3.40194 2 O 8.46431 386
7.75514 3.04791 -1.48746 2 O 8.46431 437
-5.03985 5.88823 3.40194 2 O 8.46431 459
-5.89582 -5.88823 1.48746 2 O 8.46431 464
-7.32582 2.8412 -3.30011 2 O 8.52237 146
8.09182 -1.08633 2.44401 2 O 8.52237 211
0.326736 7.85069 3.30011 2 O 8.52237 250
-2.2415 -7.85069 -2.44401 2 O 8.52237 253
-2.42549 -2.8412 7.65998 2 O 8.52237 552
3.57426 1.08633 -7.65998 2 O 8.52237 575
-6.56945 -3.04703 -4.78689 2 O 8.6808 303
-0.572375 0.878748 -8.61722 2 O 8.6808 324
-0.57639 0.87612 8.61722 2 O 8.6808 327
5.42068 4.8019 4.78689 2 O 8.6808 350
-6.80621 -0.87612 -5.31642 2 O 8.6808 378
-0.813147 3.04703 8.08769 2 O 8.6808 402
0.047151 -4.8019 -7.23159 2 O 8.6808 411
6.04021 -0.878748 6.17252 2 O 8.6808 435
-2.46729 1.9642 -8.08769 2 O 8.6808 470
-1.61101 -5.88736 -6.17252 2 O 8.6808 483
3.52577 5.88736 5.31642 2 O 8.6808 496
4.38205 -1.9642 7.23159 2 O 8.6808 509
-8.56562 0.000876 -1.91448 1 C 8.77696 4
-6.85202 3.92666 -3.82965 1 C 8.77696 6
-4.28482 -0.000876 7.65998 1 C 8.77696 20
-0.857622 7.85069 3.82965 1 C 8.77696 26
-3.42585 -7.85069 -1.91448 1 C 8.77696 29
-1.71494 -3.92666 7.65998 1 C 8.77696 34
1.71494 3.92666 -7.65998 1 C 8.77696 39
3.42585 7.85069 1.91448 1 C 8.77696 44
0.857622 -7.85069 -3.82965 1 C 8.77696 47
4.28482 0.000876 -7.65998 1 C 8.77696 53
6.85202 -3.92666 3.82965 1 C 8.77696 67
8.56562 -0.000876 1.91448 1 C 8.77696 69
-5.61356 6.76611 0.529534 2 O 8.80753 150
8.09315 -1.08546 -3.3008 2 O 8.80753 210
-3.9554 7.85156 -0.529534 2 O 8.80753 231
-2.24284 -7.85156 3.3008 2 O 8.80753 254
-4.13775 -6.76611 3.83034 2 O 8.80753 548
7.8564 1.08546 -3.83034 2 O 8.80753 592
4.56605 -6.97369 -2.87241 2 O 8.81657 355
4.56471 -6.97457 2.87241 2 O 8.81657 356
0.903126 6.97457 -5.31711 2 O 8.81657 403
5.18527 6.97369 -1.48746 2 O 8.81657 424
-8.4657 -1.96245 1.48746 2 O 8.81657 452
-6.75344 1.96245 5.31711 2 O 8.81657 456
-7.42707 4.80365 -0.957239 2 O 8.89678 297
-1.43134 8.72856 0.957239 2 O 8.89678 315
-4.239 -4.80365 6.17321 2 O 8.89678 394
-1.66778 -8.72856 0.428396 2 O 8.89678 409
6.09832 1.96333 -6.17321 2 O 8.89678 510
8.66687 -1.96333 -0.428396 2 O 8.89678 521
-7.28001 -1.96158 -4.78689 1 C 8.93088 79
-5.56641 1.9642 -6.70205 1 C 8.93088 82
-4.71013 -5.88736 -4.78689 1 C 8.93088 91
-1.28293 1.9642 -8.61722 1 C 8.93088 98
-1.28695 1.96158 8.61722 1 C 8.93088 101
0.426649 5.88736 6.70205 1 C 8.93088 104
-0.426649 -5.88736 -6.70205 1 C 8.93088 109
1.28695 -1.96158 -8.61722 1 C 8.93088 112
1.28293 -1.9642 8.61722 1 C 8.93088 115
4.71013 5.88736 4.78689 1 C 8.93088 122
5.56641 -1.9642 6.70205 1 C 8.93088 131
7.28001 1.96158 4.78689 1 C 8.93088 134
-8.35162 2.94499 -1.43586 3 Mg 8.9713 604
-7.49534 -4.90657 0.47931 3 Mg 8.9713 610
-2.35455 6.87078 -5.2662 3 Mg 8.9713 620
-0.641981 -8.83235 -1.43586 3 Mg 8.9713 646
4.49881 2.94499 -7.18137 3 Mg 8.9713 656
5.35509 -4.90657 -5.2662 3 Mg 8.9713 664
-5.35509 4.90657 5.2662 3 Mg 8.9713 689
-4.49881 -2.94499 7.18137 3 Mg 8.9713 697
0.641981 8.83235 1.43586 3 Mg 8.9713 707
2.35455 -6.87078 5.2662 3 Mg 8.9713 733
7.49534 4.90657 -0.47931 3 Mg 8.9713 743
8.35162 -2.94499 1.43586 3 Mg 8.9713 749
-9.03942 -1.08458 -1.38495 2 O 9.20899 143
6.37822 -5.01211 4.35918 2 O 9.20899 209
4.61021 7.85069 1.38495 2 O 9.20899 268
2.04198 -7.85069 -4.35918 2 O 9.20899 270
-4.99537 1.08458 7.65998 2 O 9.20899 539
1.00438 5.01211 -7.65998 2 O 9.20899 558
-9.14067 0.877872 0.957929 2 O 9.23256 294
2.85214 8.72856 -0.957929 2 O 9.23256 333
-6.80888 -0.877872 6.17321 2 O 9.23256 380
2.61569 -8.72856 -1.48677 2 O 9.23256 427
3.52845 5.88911 -6.17321 2 O 9.23256 494
6.95327 -5.88911 1.48677 2 O 9.23256 518
-5.7804 -0.979913 -7.18067 3 Mg 9.27013 612
-3.21052 -4.90569 -7.18067 3 Mg 9.27013 628
-1.49693 -0.979913 -9.09584 3 Mg 9.27013 632
1.49693 0.979913 9.09584 3 Mg 9.27013 721
3.21052 4.90569 7.18067 3 Mg 9.27013 725
5.7804 0.979913 7.18067 3 Mg 9.27013 741
-6.47087 -5.01124 4.35987 2 O 9.27325 155
0.382484 -8.93702 2.4447 2 O 9.27325 189
7.18143 3.92578 -4.35987 2 O 9.27325 280
8.03772 -3.92578 -2.4447 2 O 9.27325 287
-7.56391 5.01124 1.91517 2 O 9.27325 529
-1.56684 8.93702 -1.91517 2 O 9.27325 544
-3.99957 -6.97282 -4.78689 2 O 9.3558 317
1.99751 -3.04703 -8.61722 2 O 9.3558 340
1.99349 -3.04966 8.61722 2 O 9.3558 343
7.99057 0.87612 4.78689 2 O 9.3558 363
-5.09261 3.04966 -7.23159 2 O 9.3558 381
0.900449 6.97282 6.17252 2 O 9.3558 405
1.76075 -0.87612 -9.14676 2 O 9.3558 415
7.75381 3.04703 4.25735 2 O 9.3558 438
-6.75077 1.9642 -6.17252 2 O 9.3558 454
-5.89448 -5.88736 -4.25735 2 O 9.3558 463
-0.757708 5.88736 7.23159 2 O 9.3558 477
0.098575 -1.9642 9.14676 2 O 9.3558 489
-8.56695 0 3.83034 1 C 9.38425 5
-5.13976 7.85156 0 1 C 9.38425 10
-3.42719 -7.85156 3.83034 1 C 9.38425 30
3.42719 7.85156 -3.83034 1 C 9.38425 43
5.13976 -7.85156 0 1 C 9.38425 63
8.56695 0 -3.83034 1 C 9.38425 68
-4.75861 -1.08633 8.18952 2 O 9.53377 159
0.383822 -8.93614 -3.30011 2 O 9.53377 188
2.89929 3.92666 -8.18952 2 O 9.53377 263
8.03638 -3.92666 3.30011 2 O 9.53377 288
-9.27617 1.08633 -1.91448 2 O 9.53377 526
2.7153 8.93614 1.91448 2 O 9.53377 563
-4.07082 2.94324 8.1386 3 Mg 9.56405 619
-2.35723 6.86902 6.22344 3 Mg 9.56405 622
1.06894 -4.90832 8.1386 3 Mg 9.56405 651
6.20973 6.86902 2.3931 3 Mg 9.56405 661
5.35242 -4.90832 6.22344 3 Mg 9.56405 666
8.77961 2.94324 2.3931 3 Mg 9.56405 671
-8.77961 -2.94324 -2.3931 3 Mg 9.56405 682
-5.35242 4.90832 -6.22344 3 Mg 9.56405 687
-6.20973 -6.86902 -2.3931 3 Mg 9.56405 692
-1.06894 4.90832 -8.1386 3 Mg 9.56405 702
2.35723 -6.86902 -6.22344 3 Mg 9.56405 731
4.07082 -2.94324 -8.1386 3 Mg 9.56405 734
0.283908 -6.97282 -6.70205 2 O 9.67566 337
6.27697 -3.04966 6.70205 2 O 9.67566 360
-0.809133 3.04966 -9.14676 2 O 9.67566 399
5.18393 6.97282 4.25735 2 O 9.67566 425
-8.46437 -1.96158 -4.25735 2 O 9.67566 451
-2.47131 1.96158 9.14676 2 O 9.67566 473
-3.89966 -8.93614 -1.38495 2 O 9.84785 169
-2.18873 -5.01211 8.18952 2 O 9.84785 174
5.46917 0.000876 -8.18952 2 O 9.84785 276
9.74997 -0.000876 1.38495 2 O 9.84785 290
-7.56258 5.01211 -3.82965 2 O 9.84785 528
-1.56818 8.93614 3.82965 2 O 9.84785 545
-8.35296 2.94412 4.30896 3 Mg 9.84921 605
-6.63936 6.8699 2.39379 3 Mg 9.84921 607
-0.643319 -8.83323 4.30896 3 Mg 9.84921 647
6.21107 6.8699 -3.35172 3 Mg 9.84921 660
3.64016 -8.83323 2.39379 3 Mg 9.84921 663
8.78095 2.94412 -3.35172 3 Mg 9.84921 670
-8.78095 -2.94412 3.35172 3 Mg 9.84921 683
-3.64016 8.83323 -2.39379 3 Mg 9.84921 690
-6.21107 -6.8699 3.35172 3 Mg 9.84921 693
0.643319 8.83323 -4.30896 3 Mg 9.84921 706
6.63936 -6.8699 -2.39379 3 Mg 9.84921 746
8.35296 -2.94412 -4.30896 3 Mg 9.84921 748
-6.57212 -3.04879 6.70275 2 O 9.86989 305
5.42336 4.80365 -6.70275 2 O 9.86989 348
-9.37743 3.04879 0.428396 2 O 9.86989 372
8.61143 -4.80365 0.427706 2 O 9.86989 443
0.957227 9.81402 -0.428396 2 O 9.86989 479
0.957535 -9.81402 -0.427706 2 O 9.86989 500
-1.32875 6.76698 -7.13045 2 O 9.91972 164
7.23553 6.76523 0.528844 2 O 9.91972 202
-9.09486 -3.92491 -0.528844 2 O 9.91972 221
-5.67034 3.92491 7.13045 2 O 9.91972 229
4.43054 -6.76523 -5.74482 2 O 9.91972 585
4.42786 -6.76698 5.74482 2 O 9.91972 587
END