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macmolecule 1.5
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Text File
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1991-04-30
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23KB
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571 lines
;by Peter Hardman, Surface Science Centre, Manchester University
C = 1 (1.,1.,1.)
O = 1.36 (1.,0.,0.)
B = .76 (1.,0.,1.)
S = 1.24 (.5,0.,1.)
U = 0.70 (1.,1.,0.)
;
; Using U for copper and C for calcium
; Structure of BISCO super conductor showing layer structure.
;
C: 15.260100 8.387924 -3.675522
S: 11.912079 8.387970 -3.675507
S: 18.608124 8.387863 -3.675537
B: 6.036972 8.388062 -3.675476
B: 24.483231 8.387787 -3.675552
B: 7.077698 8.388046 -3.675491
B: 23.442505 8.387802 -3.675552
U: 1.660400 8.388123 -3.675461
U: 28.859802 8.387726 -3.675568
O: 1.660370 6.546066 -4.168945
O: 28.859772 6.545670 -4.169052
O: 1.660385 7.467117 -3.922226
O: 28.859787 7.466721 -3.922333
O: 3.815109 8.388092 -3.675476
O: 26.705093 8.387741 -3.675568
O: 9.003510 8.388016 -3.675491
O: 21.516693 8.387817 -3.675552
O: 7.630081 6.545975 -4.168976
O: 7.630112 7.894500 -1.833435
C: -15.259888 8.388367 -3.675400
S: -18.607925 8.388428 -3.675385
S: -11.911850 8.388321 -3.675415
B: -24.483017 8.388504 -3.675369
B: -6.036743 8.388229 -3.675430
B: -23.442291 8.388489 -3.675369
B: -7.077469 8.388245 -3.675430
U: -28.859604 8.388580 -3.675339
U: -1.660172 8.388184 -3.675446
O: -28.859634 6.546524 -4.168823
O: -1.660202 6.546127 -4.168930
O: -28.859619 7.467575 -3.922104
O: -1.660187 7.467178 -3.922211
O: -26.704895 8.388550 -3.675354
O: -3.814896 8.388200 -3.675446
O: -21.516495 8.388474 -3.675369
O: -9.003281 8.388275 -3.675415
O: -22.889923 6.546432 -4.168854
O: -22.889893 7.894958 -1.833313
C: 15.260100 7.400925 0.008591
S: 11.912079 7.400970 0.008606
S: 18.608124 7.400864 0.008575
B: 6.036972 7.401062 0.008636
B: 24.483231 7.400787 0.008560
B: 7.077698 7.401047 0.008621
B: 23.442505 7.400803 0.008560
U: 1.660400 7.401108 0.008652
U: 28.859802 7.400711 0.008545
O: 1.660370 5.559097 -0.484863
O: 28.859772 5.558700 -0.484970
O: 1.660385 6.480103 -0.238129
O: 28.859787 6.479691 -0.238235
O: 3.815109 7.401077 0.008636
O: 26.705093 7.400742 0.008545
O: 9.003510 7.401016 0.008621
O: 21.516693 7.400818 0.008575
O: 7.630081 5.559006 -0.484879
O: 7.630112 6.907486 1.850600
C: -15.259888 7.401367 0.008713
S: -18.607925 7.401428 0.008728
S: -11.911850 7.401321 0.008698
B: -24.483017 7.401489 0.008743
B: -6.036743 7.401230 0.008682
B: -23.442291 7.401489 0.008743
B: -7.077469 7.401245 0.008682
U: -28.859604 7.401566 0.008774
U: -1.660172 7.401169 0.008667
O: -28.859634 5.559555 -0.484741
O: -1.660202 5.559158 -0.484848
O: -28.859619 6.480560 -0.238007
O: -1.660187 6.480148 -0.238113
O: -26.704895 7.401535 0.008759
O: -3.814896 7.401200 0.008667
O: -21.516495 7.401474 0.008743
O: -9.003281 7.401276 0.008698
O: -22.889923 5.559464 -0.484756
O: -22.889893 6.907928 1.850723
C: 15.260100 6.413879 3.692642
S: 11.912079 6.413925 3.692642
S: 18.608124 6.413818 3.692627
B: 6.036972 6.414000 3.692673
B: 24.483231 6.413742 3.692596
B: 7.077698 6.413986 3.692673
B: 23.442505 6.413757 3.692612
U: 1.660400 6.414063 3.692688
U: 28.859802 6.413666 3.692581
O: 1.660370 4.572052 3.199188
O: 28.859772 4.571640 3.199081
O: 1.660385 5.493073 3.445938
O: 28.859787 5.492676 3.445831
O: 3.815109 6.414032 3.692688
O: 26.705093 6.413696 3.692596
O: 9.003510 6.413956 3.692657
O: 21.516693 6.413773 3.692612
O: 7.630081 4.571960 3.199173
O: 7.630112 5.920471 5.534729
C: -15.259888 6.414322 3.692749
S: -18.607925 6.414368 3.692764
S: -11.911850 6.414276 3.692749
B: -24.483017 6.414444 3.692795
B: -6.036743 6.414185 3.692719
B: -23.442291 6.414429 3.692780
B: -7.077469 6.414200 3.692719
U: -28.859604 6.414520 3.692810
U: -1.660172 6.414124 3.692703
O: -28.859634 4.572495 3.199310
O: -1.660202 4.572098 3.199203
O: -28.859619 5.493530 3.446075
O: -1.660187 5.493134 3.445969
O: -26.704895 6.414490 3.692810
O: -3.814896 6.414154 3.692719
O: -21.516495 6.414413 3.692780
O: -9.003281 6.414230 3.692734
O: -22.889923 4.572418 3.199295
O: -22.889893 5.920929 5.534851
C: 15.260100 5.426865 7.376648
S: 11.912079 5.426910 7.376663
S: 18.608124 5.426819 7.376633
B: 6.036972 5.427002 7.376694
B: 24.483231 5.426743 7.376617
B: 7.077698 5.426987 7.376694
B: 23.442505 5.426758 7.376617
U: 1.660400 5.427063 7.376709
U: 28.859802 5.426666 7.376602
O: 1.660370 3.585037 6.883209
O: 28.859772 3.584641 6.883102
O: 1.660385 4.506058 7.129974
O: 28.859787 4.505661 7.129868
O: 3.815109 5.427032 7.376694
O: 26.705093 5.426697 7.376602
O: 9.003510 5.426956 7.376678
O: 21.516693 5.426773 7.376633
O: 7.630081 3.584946 6.883194
C: -15.259888 5.427307 7.376770
S: -18.607925 5.427368 7.376785
S: -11.911850 5.427261 7.376755
B: -24.483017 5.427444 7.376816
B: -6.036743 5.427185 7.376740
B: -23.442291 5.427429 7.376800
B: -7.077469 5.427200 7.376740
U: -28.859604 5.427521 7.376831
U: -1.660172 5.427124 7.376724
O: -28.859634 3.585495 6.883331
O: -1.660202 3.585098 6.883224
O: -28.859619 4.506516 7.130096
O: -1.660187 4.506119 7.129990
O: -26.704895 5.427490 7.376816
O: -3.814896 5.427155 7.376724
O: -21.516495 5.427414 7.376800
O: -9.003281 5.427231 7.376755
O: -22.889923 3.585403 6.883316
C: 15.260040 4.703857 -4.662506
S: 11.912018 4.703903 -4.662506
S: 18.608063 4.703796 -4.662521
B: 6.036911 4.703979 -4.662476
B: 24.483170 4.703720 -4.662552
B: 7.077637 4.703979 -4.662476
B: 23.442444 4.703735 -4.662537
U: 1.660339 4.704041 -4.662460
U: 28.859741 4.703644 -4.662567
O: 1.660309 2.862015 -5.155975
O: 28.859711 2.861618 -5.156082
O: 1.660324 3.783020 -4.909210
O: 28.859726 3.782608 -4.909317
O: 3.815048 4.704010 -4.662476
O: 26.705032 4.703674 -4.662567
O: 9.003448 4.703949 -4.662491
O: 21.516632 4.703751 -4.662537
O: 7.630020 2.861923 -5.155991
O: 7.630051 4.210434 -2.820419
C: -15.259949 4.704300 -4.662400
S: -18.607986 4.704361 -4.662384
S: -11.911911 4.704254 -4.662400
B: -24.483078 4.704422 -4.662354
B: -6.036804 4.704163 -4.662430
B: -23.442352 4.704407 -4.662369
B: -7.077530 4.704178 -4.662430
U: -28.859665 4.704498 -4.662338
U: -1.660233 4.704102 -4.662445
O: -28.859695 2.862473 -5.155853
O: -1.660263 2.862076 -5.155960
O: -28.859680 3.783463 -4.909088
O: -1.660248 3.783066 -4.909195
O: -26.704956 4.704468 -4.662354
O: -3.814957 4.704132 -4.662445
O: -21.516556 4.704407 -4.662369
O: -9.003342 4.704208 -4.662415
O: -22.889984 2.862381 -5.155869
O: -22.889954 4.210892 -2.820297
C: 15.260040 3.716858 -0.978424
S: 11.912018 3.716888 -0.978424
S: 18.608063 3.716797 -0.978439
B: 6.036911 3.716980 -0.978394
B: 24.483170 3.716721 -0.978470
B: 7.077637 3.716965 -0.978394
B: 23.442444 3.716736 -0.978455
U: 1.660339 3.717041 -0.978378
U: 28.859741 3.716644 -0.978485
O: 1.660309 1.875000 -1.471939
O: 28.859711 1.874603 -1.472046
O: 1.660324 2.796005 -1.225159
O: 28.859726 2.795609 -1.225266
O: 3.815048 3.717010 -0.978394
O: 26.705032 3.716675 -0.978470
O: 9.003448 3.716934 -0.978409
O: 21.516632 3.716751 -0.978455
O: 7.630020 1.874924 -1.471970
O: 7.630051 3.223450 0.863602
C: -15.259949 3.717285 -0.978317
S: -18.607986 3.717346 -0.978302
S: -11.911911 3.717255 -0.978317
B: -24.483078 3.717422 -0.978271
B: -6.036804 3.717163 -0.978348
B: -23.442352 3.717407 -0.978287
B: -7.077530 3.717178 -0.978348
U: -28.859665 3.717500 -0.978256
U: -1.660233 3.717102 -0.978363
O: -28.859695 1.875458 -1.471817
O: -1.660263 1.875061 -1.471924
O: -28.859680 2.796463 -1.225037
O: -1.660248 2.796066 -1.225143
O: -26.704956 3.717468 -0.978256
O: -3.814957 3.717133 -0.978348
O: -21.516556 3.717392 -0.978287
O: -9.003342 3.717209 -0.978333
O: -22.889984 1.875381 -1.471848
O: -22.889954 3.223907 0.863724
C: 15.260040 2.729843 2.705612
S: 11.912018 2.729889 2.705627
S: 18.608063 2.729782 2.705597
B: 6.036911 2.729980 2.705658
B: 24.483170 2.729721 2.705582
B: 7.077637 2.729965 2.705658
B: 23.442444 2.729736 2.705582
U: 1.660339 2.730042 2.705673
U: 28.859741 2.729645 2.705566
O: 1.660309 0.887985 2.212158
O: 28.859711 0.887589 2.212051
O: 1.660324 1.809036 2.458954
O: 28.859726 1.808640 2.458847
O: 3.815048 2.730011 2.705658
O: 26.705032 2.729675 2.705566
O: 9.003448 2.729935 2.705643
O: 21.516632 2.729752 2.705597
O: 7.630020 0.887894 2.212128
O: 7.630051 2.236435 4.547684
C: -15.259949 2.730286 2.705734
S: -18.607986 2.730347 2.705750
S: -11.911911 2.730240 2.705719
B: -24.483078 2.730423 2.705780
B: -6.036804 2.730164 2.705704
B: -23.442352 2.730408 2.705765
B: -7.077530 2.730179 2.705704
U: -28.859665 2.730500 2.705795
U: -1.660233 2.730103 2.705688
O: -28.859695 0.888443 2.212280
O: -1.660263 0.888046 2.212173
O: -28.859680 1.809494 2.459076
O: -1.660248 1.809097 2.458969
O: -26.704956 2.730469 2.705780
O: -3.814957 2.730133 2.705688
O: -21.516556 2.730392 2.705765
O: -9.003342 2.730194 2.705719
O: -22.889984 0.888351 2.212250
O: -22.889954 2.236893 4.547806
C: 15.260040 1.742828 6.389664
S: 11.912018 1.742874 6.389679
S: 18.608063 1.742767 6.389648
B: 6.036911 1.742966 6.389709
B: 24.483170 1.742691 6.389633
B: 7.077637 1.742950 6.389694
B: 23.442444 1.742706 6.389633
U: 1.660339 1.743027 6.389725
U: 28.859741 1.742630 6.389618
O: 1.660309 -0.099045 5.896225
O: 28.859711 -0.099442 5.896118
O: 1.660324 0.821991 6.143005
O: 28.859726 0.821594 6.142900
O: 3.815048 1.742996 6.389709
O: 26.705032 1.742645 6.389618
O: 9.003448 1.742920 6.389694
O: 21.516632 1.742722 6.389633
O: 7.630020 -0.099136 5.896210
C: -15.259949 1.743271 6.389786
S: -18.607986 1.743332 6.389800
S: -11.911911 1.743225 6.389771
B: -24.483078 1.743408 6.389816
B: -6.036804 1.743134 6.389755
B: -23.442352 1.743393 6.389816
B: -7.077530 1.743149 6.389755
U: -28.859665 1.743484 6.389847
U: -1.660233 1.743073 6.389740
O: -28.859695 -0.098587 5.896347
O: -1.660263 -0.098984 5.896240
O: -28.859680 0.822449 6.143127
O: -1.660248 0.822052 6.143021
O: -26.704956 1.743454 6.389832
O: -3.814957 1.743103 6.389740
O: -21.516556 1.743378 6.389816
O: -9.003342 1.743179 6.389755
O: -22.889984 -0.098679 5.896332
C: 15.259995 1.019806 -5.649521
S: 11.911972 1.019852 -5.649506
S: 18.608017 1.019760 -5.649536
B: 6.036865 1.019943 -5.649475
B: 24.483124 1.019684 -5.649551
B: 7.077591 1.019928 -5.649490
B: 23.442398 1.019700 -5.649551
U: 1.660294 1.020004 -5.649460
U: 28.859695 1.019608 -5.649567
O: 1.660263 -0.822098 -6.142960
O: 28.859665 -0.822495 -6.143066
O: 1.660278 0.098984 -5.896194
O: 28.859680 0.098587 -5.896300
O: 3.815002 1.019974 -5.649475
O: 26.704987 1.019638 -5.649567
O: 9.003403 1.019897 -5.649490
O: 21.516586 1.019714 -5.649536
O: 7.629974 -0.822174 -6.142990
O: 7.630005 0.526398 -3.807465
C: -15.259995 1.020248 -5.649400
S: -18.608032 1.020309 -5.649384
S: -11.911957 1.020203 -5.649414
B: -24.483124 1.020386 -5.649368
B: -6.036850 1.020126 -5.649429
B: -23.442398 1.020370 -5.649368
B: -7.077576 1.020142 -5.649429
U: -28.859711 1.020462 -5.649338
U: -1.660278 1.020065 -5.649445
O: -28.859741 -0.821640 -6.142838
O: -1.660309 -0.822037 -6.142944
O: -28.859726 0.099442 -5.896072
O: -1.660294 0.099045 -5.896179
O: -26.705002 1.020432 -5.649353
O: -3.815002 1.020096 -5.649445
O: -21.516602 1.020355 -5.649368
O: -9.003387 1.020172 -5.649414
O: -22.890030 -0.821716 -6.142868
O: -22.890000 0.526855 -3.807343
C: 15.259995 0.032776 -1.965454
S: 11.911972 0.032822 -1.965439
S: 18.608017 0.032715 -1.965469
B: 6.036865 0.032913 -1.965424
B: 24.483124 0.032639 -1.965485
B: 7.077591 0.032898 -1.965424
B: 23.442398 0.032654 -1.965485
U: 1.660294 0.032974 -1.965408
U: 28.859695 0.032578 -1.965515
O: 1.660263 -1.809036 -2.458923
O: 28.859665 -1.809433 -2.459030
O: 1.660278 -0.888046 -2.212158
O: 28.859680 -0.888443 -2.212265
O: 3.815002 0.032944 -1.965408
O: 26.704987 0.032608 -1.965500
O: 9.003403 0.032867 -1.965439
O: 21.516586 0.032669 -1.965485
O: 7.629974 -1.809128 -2.458954
O: 7.630005 -0.460602 -0.123398
C: -15.259995 0.033218 -1.965332
S: -18.608032 0.033279 -1.965317
S: -11.911957 0.033173 -1.965347
B: -24.483124 0.033356 -1.965302
B: -6.036850 0.033081 -1.965378
B: -23.442398 0.033340 -1.965302
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U: -28.859711 0.033432 -1.965286
U: -1.660278 0.033035 -1.965393
O: -28.859741 -1.808578 -2.458800
O: -1.660309 -1.808975 -2.458908
O: -28.859726 -0.887589 -2.212036
O: -1.660294 -0.887985 -2.212143
O: -26.705002 0.033400 -1.965286
O: -3.815002 0.033066 -1.965378
O: -21.516602 0.033325 -1.965302
O: -9.003387 0.033127 -1.965363
O: -22.890030 -1.808670 -2.458832
O: -22.890000 -0.460144 -0.123276
C: 15.259995 -0.954254 1.718643
S: 11.911972 -0.954208 1.718658
S: 18.608017 -0.954315 1.718628
B: 6.036865 -0.954117 1.718689
B: 24.483124 -0.954391 1.718613
B: 7.077591 -0.954132 1.718689
B: 23.442398 -0.954376 1.718613
U: 1.660294 -0.954056 1.718704
U: 28.859695 -0.954468 1.718597
O: 1.660263 -2.796082 1.225174
O: 28.859665 -2.796478 1.225067
O: 1.660278 -1.875031 1.471939
O: 28.859680 -1.875427 1.471832
O: 3.815002 -0.954086 1.718689
O: 26.704987 -0.954437 1.718597
O: 9.003403 -0.954163 1.718674
O: 21.516586 -0.954361 1.718628
O: 7.629974 -2.796173 1.225159
O: 7.630005 -1.447600 3.560684
C: -15.259995 -0.953812 1.718765
S: -18.608032 -0.953751 1.718781
S: -11.911957 -0.953857 1.718750
B: -24.483124 -0.953674 1.718811
B: -6.036850 -0.953949 1.718735
B: -23.442398 -0.953690 1.718796
B: -7.077576 -0.953934 1.718735
U: -28.859711 -0.953613 1.718826
U: -1.660278 -0.954010 1.718719
O: -28.859741 -2.795624 1.225296
O: -1.660309 -2.796021 1.225189
O: -28.859726 -1.874573 1.472061
O: -1.660294 -1.874985 1.471954
O: -26.705002 -0.953629 1.718811
O: -3.815002 -0.953979 1.718719
O: -21.516602 -0.953705 1.718796
O: -9.003387 -0.953903 1.718750
O: -22.890030 -2.795715 1.225281
O: -22.890000 -1.447159 3.560806
C: 15.259995 -1.941238 5.402679
S: 11.911972 -1.941193 5.402679
S: 18.608017 -1.941300 5.402664
B: 6.036865 -1.941116 5.402710
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