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|
<ObjCryst Date="2003-12-02T22:28:51GMT">
<Crystal Name="PbSO4-Tetrahedron" SpaceGroup="Pnma">
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<Molecule Name="SO4">
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1070 32.7109 0.000934577
962 31.0161 0.0010395
964 31.0483 0.00103735
871 29.5127 0.00114811
886 29.7658 0.00112866
728 26.9815 0.00137362
557 23.6008 0.00179534
468 21.6333 0.00213675
370 19.2354 0.0027027
267 16.3401 0.00374533
235 15.3297 0.00425532
203 14.2478 0.00492611
187 13.6748 0.00534759
181 13.4536 0.00552488
188 13.7113 0.00531916
189 13.7477 0.00529103
166 12.8841 0.0060241
167 12.9228 0.00598807
175 13.2288 0.00571425
191 13.8203 0.00523558
184 13.5647 0.00543475
181 13.4536 0.00552488
226 15.0333 0.00442478
228 15.0997 0.00438595
258 16.0624 0.00387596
216 14.6969 0.00462965
233 15.2643 0.00429187
250 15.8114 0.00399999
287 16.9411 0.00348431
332 18.2209 0.00301204
441 21 0.00226757
506 22.4944 0.00197629
459 21.4243 0.00217865
447 21.1424 0.00223713
383 19.5704 0.00261096
372 19.2873 0.00268817
397 19.9249 0.00251888
408 20.199 0.00245098
434 20.8327 0.00230414
419 20.4695 0.00238663
346 18.6011 0.00289017
392 19.799 0.00255102
441 21 0.00226757
622 24.9399 0.00160772
912 30.1993 0.00109649
1096 33.1059 0.000912408
1359 36.8646 0.000735836
1605 40.0625 0.000623051
1949 44.1475 0.000513083
1937 44.0114 0.000516261
1843 42.9302 0.000542593
2020 44.9444 0.00049505
1980 44.4972 0.00050505
1741 41.7253 0.000574382
1467 38.3014 0.000681665
1209 34.7707 0.000827129
1080 32.8634 0.000925923
998 31.5911 0.00100201
719 26.8142 0.00139082
548 23.4094 0.00182482
393 19.8242 0.00254454
314 17.72 0.00318473
277 16.6433 0.00361012
248 15.748 0.00403227
204 14.2829 0.00490193
179 13.3791 0.00558658
180 13.4164 0.00555556
168 12.9615 0.00595236
160 12.6491 0.00625001
170 13.0384 0.00588236
160 12.6491 0.00625001
184 13.5647 0.00543475
179 13.3791 0.00558658
164 12.8062 0.00609761
149 12.2066 0.00671136
156 12.49 0.00641025
140 11.8322 0.00714281
161 12.6886 0.00621116
149 12.2066 0.00671136
134 11.5758 0.00746273
126 11.225 0.00793647
143 11.9583 0.00699296
138 11.7473 0.00724643
142 11.9164 0.00704222
163 12.7671 0.00613501
131 11.4455 0.00763362
161 12.6886 0.00621116
131 11.4455 0.00763362
147 12.1244 0.00680267
150 12.2474 0.00666672
160 12.6491 0.00625001
128 11.3137 0.00781251
126 11.225 0.00793647
128 11.3137 0.00781251
152 12.3288 0.00657898
134 11.5758 0.00746273
158 12.5698 0.00632912
135 11.619 0.00740734
162 12.7279 0.00617286
157 12.53 0.00636939
173 13.1529 0.00578039
156 12.49 0.00641025
162 12.7279 0.00617286
158 12.5698 0.00632911
164 12.8062 0.00609756
155 12.4499 0.00645161
194 13.9284 0.00515464
195 13.9642 0.00512821
196 14 0.00510204
253 15.906 0.00395257
262 16.1864 0.00381679
350 18.7083 0.00285714
464 21.5407 0.00215517
665 25.7876 0.00150376
937 30.6105 0.00106724
1141 33.7787 0.000876424
1055 32.4808 0.000947867
834 28.8791 0.00119904
657 25.632 0.00152207
648 25.4558 0.00154321
638 25.2587 0.0015674
752 27.4226 0.00132979
672 25.923 0.0014881
543 23.3024 0.00184162
404 20.0998 0.00247525
370 19.2354 0.0027027
386 19.6469 0.00259067
469 21.6564 0.0021322
560 23.6643 0.00178571
465 21.5639 0.00215054
360 18.9737 0.00277778
285 16.8819 0.00350877
276 16.6132 0.00362319
355 18.8414 0.0028169
364 19.0788 0.00274725
291 17.0587 0.00343643
228 15.0997 0.00438596
190 13.784 0.00526316
194 13.9284 0.00515464
195 13.9642 0.00512821
180 13.4164 0.00555556
163 12.7671 0.00613497
154 12.4097 0.00649351
156 12.49 0.00641026
184 13.5647 0.00543478
181 13.4536 0.00552486
152 12.3288 0.00657895
176 13.2665 0.00568182
177 13.3041 0.00564972
160 12.6491 0.00625
178 13.3417 0.00561798
185 13.6015 0.00540541
175 13.2288 0.00571429
206 14.3527 0.00485437
214 14.6287 0.0046729
244 15.6205 0.00409836
255 15.9687 0.00392157
254 15.9374 0.00393701
373 19.3132 0.00268097
514 22.6716 0.00194553
623 24.96 0.00160514
827 28.7576 0.00120919
875 29.5804 0.00114286
884 29.7321 0.00113122
951 30.8383 0.00105152
1181 34.3657 0.00084674
1887 43.4396 0.000529942
2582 50.8134 0.000387297
2875 53.619 0.000347826
2303 47.9896 0.000434216
1613 40.1622 0.000619963
1270 35.6371 0.000787402
1312 36.2215 0.000762195
1510 38.8587 0.000662252
1599 39.9875 0.000625391
1288 35.8887 0.000776398
890 29.8329 0.0011236
794 28.178 0.00125945
643 25.3574 0.00155521
683 26.1343 0.00146413
884 29.7321 0.00113122
1207 34.7419 0.0008285
1571 39.6358 0.000636537
1762 41.9762 0.000567537
1506 38.8072 0.000664011
1186 34.4384 0.00084317
969 31.1288 0.00103199
975 31.225 0.00102564
1015 31.8591 0.000985222
1048 32.3728 0.000954198
938 30.6268 0.0010661
733 27.074 0.00136426
494 22.2261 0.00202429
392 19.799 0.00255102
292 17.088 0.00342466
276 16.6132 0.00362319
254 15.9374 0.00393701
229 15.1327 0.00436681
216 14.6969 0.00462963
203 14.2478 0.00492611
194 13.9284 0.00515464
189 13.7477 0.00529101
192 13.8564 0.00520833
181 13.4536 0.00552486
191 13.8203 0.0052356
163 12.7671 0.00613497
175 13.2288 0.00571429
186 13.6382 0.00537634
149 12.2066 0.00671141
175 13.2288 0.00571429
142 11.9164 0.00704225
180 13.4164 0.00555556
136 11.6619 0.00735294
151 12.2882 0.00662252
177 13.3041 0.00564972
156 12.49 0.00641026
159 12.6095 0.00628931
174 13.1909 0.00574713
148 12.1655 0.00675676
147 12.1244 0.00680272
141 11.8743 0.0070922
145 12.0416 0.00689655
156 12.49 0.00641026
144 12 0.00694444
149 12.2066 0.00671141
145 12.0416 0.00689655
127 11.2694 0.00787402
143 11.9583 0.00699301
159 12.6095 0.00628931
129 11.3578 0.00775194
161 12.6886 0.00621118
138 11.7473 0.00724638
145 12.0416 0.00689655
165 12.8452 0.00606061
172 13.1149 0.00581395
184 13.5647 0.00543478
217 14.7309 0.00460829
266 16.3095 0.0037594
272 16.4924 0.00367647
313 17.6918 0.00319489
288 16.9706 0.00347222
275 16.5831 0.00363636
321 17.9165 0.00311526
323 17.9722 0.00309598
439 20.9523 0.0022779
573 23.9374 0.0017452
743 27.258 0.0013459
906 30.0998 0.00110375
960 30.9839 0.00104167
812 28.4956 0.00123153
566 23.7908 0.00176678
541 23.2594 0.00184843
535 23.1301 0.00186916
554 23.5372 0.00180505
567 23.8118 0.00176367
599 24.4745 0.00166945
473 21.7486 0.00211416
359 18.9473 0.00278552
290 17.0294 0.00344828
254 15.9374 0.00393701
189 13.7477 0.00529101
184 13.5647 0.00543478
196 14 0.00510204
210 14.4914 0.0047619
190 13.784 0.00526316
179 13.3791 0.00558659
148 12.1655 0.00675676
160 12.6491 0.00625
147 12.1244 0.00680272
122 11.0454 0.00819672
148 12.1655 0.00675676
141 11.8743 0.0070922
140 11.8322 0.00714286
142 11.9164 0.00704225
114 10.6771 0.00877193
150 12.2474 0.00666667
151 12.2882 0.00662252
132 11.4891 0.00757576
153 12.3693 0.00653595
140 11.8322 0.00714286
118 10.8628 0.00847458
128 11.3137 0.0078125
140 11.8322 0.00714286
136 11.6619 0.00735294
122 11.0454 0.00819672
130 11.4018 0.00769231
135 11.619 0.00740741
133 11.5326 0.0075188
165 12.8452 0.00606061
160 12.6491 0.00625
163 12.7671 0.00613497
166 12.8841 0.0060241
190 13.784 0.00526316
264 16.2481 0.00378788
331 18.1934 0.00302115
334 18.2757 0.00299401
297 17.2337 0.003367
215 14.6629 0.00465116
205 14.3178 0.00487805
212 14.5602 0.00471698
268 16.3707 0.00373134
226 15.0333 0.00442478
256 16 0.00390625
199 14.1067 0.00502513
165 12.8452 0.00606061
148 12.1655 0.00675676
159 12.6095 0.00628931
132 11.4891 0.00757576
154 12.4097 0.00649351
139 11.7898 0.00719424
121 11 0.00826446
144 12 0.00694444
131 11.4455 0.00763359
136 11.6619 0.00735294
139 11.7898 0.00719424
120 10.9545 0.00833333
129 11.3578 0.00775194
130 11.4018 0.00769231
143 11.9583 0.00699301
127 11.2694 0.00787402
150 12.2474 0.00666667
156 12.49 0.00641026
154 12.4097 0.00649351
153 12.3693 0.00653595
162 12.7279 0.00617284
208 14.4222 0.00480769
247 15.7162 0.00404858
207 14.3875 0.00483092
192 13.8564 0.00520833
179 13.3791 0.00558659
148 12.1655 0.00675676
154 12.4097 0.00649351
204 14.2829 0.00490196
186 13.6382 0.00537634
208 14.4222 0.00480769
175 13.2288 0.00571429
141 11.8743 0.0070922
111 10.5357 0.00900901
124 11.1355 0.00806452
132 11.4891 0.00757576
127 11.2694 0.00787402
125 11.1803 0.008
124 11.1355 0.00806452
147 12.1244 0.00680272
143 11.9583 0.00699301
135 11.619 0.00740741
136 11.6619 0.00735294
143 11.9583 0.00699301
145 12.0416 0.00689655
143 11.9583 0.00699301
148 12.1655 0.00675676
151 12.2882 0.00662252
139 11.7898 0.00719424
142 11.9164 0.00704225
135 11.619 0.00740741
161 12.6886 0.00621118
143 11.9583 0.00699301
139 11.7898 0.00719424
136 11.6619 0.00735294
158 12.5698 0.00632911
164 12.8062 0.00609756
167 12.9228 0.00598802
165 12.8452 0.00606061
181 13.4536 0.00552486
147 12.1244 0.00680272
160 12.6491 0.00625
195 13.9642 0.00512821
209 14.4568 0.00478469
190 13.784 0.00526316
226 15.0333 0.00442478
195 13.9642 0.00512821
241 15.5242 0.00414938
278 16.6733 0.00359712
302 17.3781 0.00331126
344 18.5472 0.00290698
427 20.664 0.00234192
563 23.7276 0.0017762
789 28.0891 0.00126743
990 31.4643 0.0010101
1317 36.2905 0.000759301
1792 42.332 0.000558036
2342 48.3942 0.000426985
2479 49.7896 0.000403388
2083 45.6399 0.000480077
1541 39.2556 0.000648929
1233 35.1141 0.00081103
1186 34.4384 0.00084317
1301 36.0694 0.00076864
1408 37.5233 0.000710227
1348 36.7151 0.00074184
1086 32.9545 0.00092081
761 27.5862 0.00131406
509 22.561 0.00196464
405 20.1246 0.00246914
349 18.6815 0.00286533
309 17.5784 0.00323625
273 16.5227 0.003663
269 16.4012 0.00371747
244 15.6205 0.00409836
252 15.8745 0.00396825
286 16.9115 0.0034965
309 17.5784 0.00323625
289 17 0.00346021
316 17.7764 0.00316456
317 17.8045 0.00315457
259 16.0935 0.003861
228 15.0997 0.00438596
223 14.9332 0.0044843
259 16.0935 0.003861
237 15.3948 0.00421941
212 14.5602 0.00471698
212 14.5602 0.00471698
201 14.1774 0.00497512
184 13.5647 0.00543478
201 14.1774 0.00497512
170 13.0384 0.00588235
165 12.8452 0.00606061
182 13.4907 0.00549451
182 13.4907 0.00549451
183 13.5277 0.00546448
199 14.1067 0.00502513
200 14.1421 0.005
208 14.4222 0.00480769
190 13.784 0.00526316
185 13.6015 0.00540541
230 15.1658 0.00434783
275 16.5831 0.00363636
352 18.7617 0.00284091
448 21.166 0.00223214
647 25.4362 0.0015456
956 30.9192 0.00104603
1241 35.2278 0.000805802
1280 35.7771 0.00078125
1063 32.6037 0.000940734
730 27.0185 0.00136986
559 23.6432 0.00178891
576 24 0.00173611
678 26.0384 0.00147493
833 28.8617 0.00120048
919 30.315 0.00108814
838 28.9482 0.00119332
736 27.1293 0.0013587
578 24.0416 0.0017301
449 21.1896 0.00222717
352 18.7617 0.00284091
332 18.2209 0.00301205
306 17.4929 0.00326797
308 17.5499 0.00324675
321 17.9165 0.00311526
300 17.3205 0.00333333
245 15.6525 0.00408163
216 14.6969 0.00462963
201 14.1774 0.00497512
182 13.4907 0.00549451
162 12.7279 0.00617284
147 12.1244 0.00680272
163 12.7671 0.00613497
193 13.8924 0.00518135
149 12.2066 0.00671141
171 13.0767 0.00584795
166 12.8841 0.0060241
202 14.2127 0.0049505
155 12.4499 0.00645161
141 11.8743 0.0070922
162 12.7279 0.00617284
155 12.4499 0.00645161
166 12.8841 0.0060241
190 13.784 0.00526316
174 13.1909 0.00574713
189 13.7477 0.00529101
211 14.5258 0.00473934
169 13 0.00591716
195 13.9642 0.00512821
197 14.0357 0.00507614
235 15.3297 0.00425532
250 15.8114 0.004
286 16.9115 0.0034965
344 18.5472 0.00290698
394 19.8494 0.00253807
561 23.6854 0.00178253
722 26.8701 0.00138504
930 30.4959 0.00107527
1317 36.2905 0.000759301
1481 38.4838 0.000675219
1358 36.8511 0.000736377
1037 32.2025 0.00096432
813 28.5132 0.00123001
746 27.313 0.00134048
717 26.7769 0.0013947
877 29.6142 0.00114025
916 30.2655 0.0010917
896 29.9333 0.00111607
663 25.7488 0.0015083
502 22.4054 0.00199203
396 19.8997 0.00252525
302 17.3781 0.00331126
255 15.9687 0.00392157
280 16.7332 0.00357143
238 15.4272 0.00420168
238 15.4272 0.00420168
233 15.2643 0.00429185
267 16.3401 0.00374532
258 16.0624 0.00387597
267 16.3401 0.00374532
346 18.6011 0.00289017
468 21.6333 0.00213675
667 25.8263 0.00149925
897 29.95 0.00111483
976 31.241 0.00102459
870 29.4958 0.00114943
617 24.8395 0.00162075
478 21.8632 0.00209205
483 21.9773 0.00207039
485 22.0227 0.00206186
541 23.2594 0.00184843
636 25.219 0.00157233
625 25 0.0016
465 21.5639 0.00215054
354 18.8149 0.00282486
276 16.6132 0.00362319
231 15.1987 0.004329
232 15.2315 0.00431034
190 13.784 0.00526316
216 14.6969 0.00462963
192 13.8564 0.00520833
191 13.8203 0.0052356
172 13.1149 0.00581395
178 13.3417 0.00561798
212 14.5602 0.00471698
172 13.1149 0.00581395
174 13.1909 0.00574713
183 13.5277 0.00546448
142 11.9164 0.00704225
176 13.2665 0.00568182
174 13.1909 0.00574713
159 12.6095 0.00628931
196 14 0.00510204
194 13.9284 0.00515464
202 14.2127 0.0049505
246 15.6844 0.00406504
258 16.0624 0.00387597
272 16.4924 0.00367647
227 15.0665 0.00440529
206 14.3527 0.00485437
220 14.8324 0.00454545
234 15.2971 0.0042735
235 15.3297 0.00425532
252 15.8745 0.00396825
241 15.5242 0.00414938
246 15.6844 0.00406504
280 16.7332 0.00357143
326 18.0555 0.00306748
391 19.7737 0.00255754
456 21.3542 0.00219298
640 25.2982 0.0015625
670 25.8844 0.00149254
639 25.2784 0.00156495
521 22.8254 0.00191939
515 22.6936 0.00194175
493 22.2036 0.0020284
632 25.1396 0.00158228
854 29.2233 0.00117096
1153 33.9559 0.000867303
1468 38.3145 0.000681199
1384 37.2022 0.000722543
1196 34.5832 0.00083612
879 29.6479 0.00113766
770 27.7489 0.0012987
660 25.6905 0.00151515
705 26.5518 0.00141844
773 27.8029 0.00129366
815 28.5482 0.00122699
766 27.6767 0.00130548
626 25.02 0.00159744
469 21.6564 0.0021322
409 20.2237 0.00244499
338 18.3848 0.00295858
280 16.7332 0.00357143
267 16.3401 0.00374532
303 17.4069 0.00330033
290 17.0294 0.00344828
315 17.7482 0.0031746
308 17.5499 0.00324675
375 19.3649 0.00266667
471 21.7025 0.00212314
637 25.2389 0.00156986
830 28.8097 0.00120482
1073 32.7567 0.000931966
1024 32 0.000976562
833 28.8617 0.00120048
639 25.2784 0.00156495
528 22.9783 0.00189394
502 22.4054 0.00199203
569 23.8537 0.00175747
667 25.8263 0.00149925
732 27.0555 0.00136612
600 24.4949 0.00166667
516 22.7156 0.00193798
444 21.0713 0.00225225
417 20.4206 0.00239808
430 20.7364 0.00232558
431 20.7605 0.00232019
409 20.2237 0.00244499
399 19.975 0.00250627
319 17.8606 0.0031348
289 17 0.00346021
333 18.2483 0.003003
368 19.1833 0.00271739
368 19.1833 0.00271739
375 19.3649 0.00266667
332 18.2209 0.00301205
257 16.0312 0.00389105
253 15.906 0.00395257
244 15.6205 0.00409836
250 15.8114 0.004
251 15.843 0.00398406
239 15.4596 0.0041841
260 16.1245 0.00384615
202 14.2127 0.0049505
234 15.2971 0.0042735
236 15.3623 0.00423729
222 14.8997 0.0045045
268 16.3707 0.00373134
246 15.6844 0.00406504
261 16.1555 0.00383142
301 17.3494 0.00332226
352 18.7617 0.00284091
434 20.8327 0.00230415
507 22.5167 0.00197239
687 26.2107 0.0014556
891 29.8496 0.00112233
929 30.4795 0.00107643
869 29.4788 0.00115075
744 27.2764 0.00134409
766 27.6767 0.00130548
883 29.7153 0.0011325
1213 34.8281 0.000824402
1390 37.2827 0.000719424
1383 37.1887 0.000723066
1276 35.7211 0.000783699
1228 35.0428 0.000814332
1172 34.2345 0.000853242
1129 33.6006 0.00088574
970 31.1448 0.00103093
905 30.0832 0.00110497
839 28.9655 0.0011919
745 27.2947 0.00134228
632 25.1396 0.00158228
628 25.0599 0.00159236
600 24.4949 0.00166667
552 23.4947 0.00181159
393 19.8242 0.00254453
307 17.5214 0.00325733
265 16.2788 0.00377358
275 16.5831 0.00363636
215 14.6629 0.00465116
233 15.2643 0.00429185
208 14.4222 0.00480769
186 13.6382 0.00537634
180 13.4164 0.00555556
200 14.1421 0.005
182 13.4907 0.00549451
178 13.3417 0.00561798
170 13.0384 0.00588235
180 13.4164 0.00555556
177 13.3041 0.00564972
190 13.784 0.00526316
173 13.1529 0.00578035
203 14.2478 0.00492611
200 14.1421 0.005
185 13.6015 0.00540541
218 14.7648 0.00458716
207 14.3875 0.00483092
244 15.6205 0.00409836
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1120 33.4664 0.000892857
1309 36.1801 0.000763942
1527 39.0768 0.00065488
1706 41.3038 0.000586165
1856 43.0813 0.000538794
1888 43.4511 0.000529662
1837 42.8602 0.000544367
1713 41.3884 0.000583771
1500 38.7298 0.000666668
1289 35.9026 0.000775797
1103 33.2114 0.000906621
904 30.0666 0.00110619
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317 17.8045 0.00315457
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468 21.6333 0.00213675
561 23.6854 0.00178254
695 26.3629 0.00143884
873 29.5466 0.00114547
1100 33.1662 0.000909094
1372 37.0405 0.000728864
1660 40.7431 0.00060241
1954 44.2041 0.00051177
2224 47.1593 0.00044964
2400 48.9898 0.000416667
2459 49.5883 0.00040667
2435 49.3457 0.000410678
2245 47.3814 0.000445435
1986 44.5646 0.000503524
1671 40.8779 0.000598443
1358 36.8511 0.000736375
1086 32.9545 0.000920811
868 29.4618 0.00115208
682 26.1151 0.00146628
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537 23.1733 0.00186219
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1032 32.1248 0.00096899
1232 35.0999 0.000811686
1466 38.2884 0.000682128
1693 41.1461 0.000590667
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1966 44.3396 0.000508647
2024 44.9889 0.000494071
2016 44.8999 0.000496032
1846 42.9651 0.000541712
1667 40.8289 0.00059988
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528 22.9783 0.00189393
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</IobsSigmaWeightList>
</PowderPattern>
<GlobalOptimObj Name="PbSO4-Joint Optimization">
<Option Name="Algorithm" Choice="1" ChoiceName="Parallel Tempering"/>
<Option Name="Temperature Schedule" Choice="4" ChoiceName="Smart"/>
<Option Name="Save Best Config Regularly" Choice="0" ChoiceName="No"/>
<TempMaxMin>1 1e-05</TempMaxMin>
<Option Name="Displacement Amplitude Schedule" Choice="3" ChoiceName="Exponential"/>
<MutationMaxMin>8 0.125</MutationMaxMin>
<RefinedObject ObjectType="Crystal" ObjectName="PbSO4-Tetrahedron"/>
<RefinedObject ObjectType="PowderPattern" ObjectName="PbSO4-XRay"/>
<RefinedObject ObjectType="PowderPattern" ObjectName="PbSO4-Neutron"/>
</GlobalOptimObj>
</ObjCryst>
|