/usr/share/doc/objcryst-fox/example/Cimetidine-powder.xml is in objcryst-fox 1.9.6.0-2.1build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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Date="2008-04-28T20:28:03GMT" Revision="918">
<Crystal Name="Cimetidine" SpaceGroup="P 1 21/a 1">
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</Crystal>
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<PowderPatternCrystal Name="" Crystal="Cimetidine" IgnoreImagScattFact="1">
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11.94 1628 40.3485 0.00061425
11.95 1622 40.2741 0.000616522
11.96 1673 40.9023 0.000597729
11.97 1639 40.4846 0.000610127
11.98 1593 39.9124 0.000627747
11.99 1659 40.7308 0.000602773
12 1651 40.6325 0.000605693
12.01 1679 40.9756 0.000595593
12.02 1675 40.9268 0.000597014
12.03 1565 39.5601 0.000638977
12.04 1668 40.8412 0.000599519
12.05 1640 40.4969 0.000609757
12.06 1600 40 0.000625
12.07 1609 40.1123 0.000621505
12.08 1605 40.0625 0.000623051
12.09 1606 40.0749 0.000622666
12.1 1634 40.4228 0.000611994
12.11 1606 40.0749 0.000622666
12.12 1604 40.05 0.00062344
12.13 1596 39.95 0.000626565
12.14 1610 40.1248 0.000621118
12.15 1573 39.6611 0.000635727
12.16 1584 39.7995 0.000631313
12.17 1667 40.8289 0.00059988
12.18 1632 40.398 0.000612746
12.19 1612 40.1497 0.000620348
12.2 1654 40.6694 0.000604595
12.21 1599 39.9875 0.000625391
12.22 1576 39.6989 0.000634517
12.23 1550 39.37 0.000645163
12.24 1630 40.3733 0.000613496
12.25 1600 40 0.000625
12.26 1650 40.6202 0.00060606
12.27 1627 40.3361 0.000614628
12.28 1601 40.0125 0.00062461
12.29 1577 39.7115 0.000634114
12.3 1642 40.5216 0.000609013
12.31 1709 41.3401 0.000585136
12.32 1608 40.0999 0.00062189
12.33 1612 40.1497 0.000620348
12.34 1630 40.3733 0.000613496
12.35 1563 39.5348 0.000639795
12.36 1690 41.1096 0.000591716
12.37 1622 40.2741 0.000616522
12.38 1589 39.8623 0.000629325
12.39 1618 40.2244 0.000618046
12.4 1613 40.1622 0.000619962
12.41 1573 39.6611 0.000635727
12.42 1601 40.0125 0.00062461
12.43 1672 40.8901 0.000598086
12.44 1614 40.1746 0.000619579
12.45 1607 40.0874 0.000622278
12.46 1636 40.4475 0.000611247
12.47 1670 40.8656 0.000598803
12.48 1703 41.2674 0.0005872
12.49 1677 40.9512 0.000596303
12.5 1704 41.2795 0.000586855
12.51 1702 41.2553 0.000587544
12.52 1754 41.8808 0.000570125
12.53 1649 40.6079 0.000606428
12.54 1708 41.328 0.000585479
12.55 1745 41.7732 0.000573066
12.56 1709 41.3401 0.000585136
12.57 1662 40.7676 0.000601686
12.58 1715 41.4126 0.000583089
12.59 1759 41.9404 0.000568506
12.6 1725 41.5331 0.000579711
12.61 1778 42.1663 0.000562431
12.62 1831 42.7902 0.000546149
12.63 1839 42.8836 0.000543773
12.64 1818 42.638 0.000550055
12.65 1866 43.1972 0.000535906
12.66 1856 43.0813 0.000538794
12.67 1955 44.2154 0.000511508
12.68 1923 43.852 0.000520021
12.69 1913 43.7379 0.000522738
12.7 2026 45.0111 0.000493584
12.71 2022 44.9667 0.000494559
12.72 2005 44.7772 0.000498754
12.73 2167 46.551 0.000461468
12.74 2130 46.1519 0.000469484
12.75 2197 46.8722 0.000455165
12.76 2291 47.8644 0.00043649
12.77 2542 50.4183 0.00039339
12.78 3281 57.28 0.000304785
12.79 4844 69.5989 0.000206441
12.8 8647 92.9893 0.000115647
12.81 15934 126.23 6.27588e-05
12.82 25738 160.431 3.88529e-05
12.83 32966 181.565 3.03344e-05
12.84 31321 176.977 3.19276e-05
12.85 21800 147.648 4.58717e-05
12.86 11057 105.152 9.04409e-05
12.87 4702 68.5711 0.000212676
12.88 2786 52.7826 0.000358937
12.89 2144 46.3033 0.000466419
12.9 2019 44.9333 0.000495294
12.91 1841 42.9069 0.000543182
12.92 1859 43.1161 0.000537924
12.93 1753 41.8688 0.000570452
12.94 1747 41.7971 0.000572411
12.95 1703 41.2674 0.0005872
12.96 1762 41.9762 0.000567536
12.97 1604 40.05 0.00062344
12.98 1672 40.8901 0.000598086
12.99 1615 40.1871 0.000619194
13 1636 40.4475 0.000611247
13.01 1657 40.7063 0.000603499
13.02 1631 40.3856 0.000613122
13.03 1631 40.3856 0.000613122
13.04 1550 39.37 0.000645163
13.05 1557 39.4588 0.000642262
13.06 1552 39.3954 0.000644331
13.07 1573 39.6611 0.000635727
13.08 1512 38.8844 0.000661377
13.09 1505 38.7943 0.000664453
13.1 1540 39.2428 0.000649352
13.11 1576 39.6989 0.000634517
13.12 1517 38.9487 0.000659195
13.13 1469 38.3275 0.000680736
13.14 1544 39.2938 0.000647667
13.15 1513 38.8973 0.000660939
13.16 1495 38.6652 0.000668897
13.17 1506 38.8072 0.000664011
13.18 1536 39.1918 0.000651043
13.19 1497 38.6911 0.000668002
13.2 1433 37.855 0.000697836
13.21 1444 38 0.000692521
13.22 1420 37.6829 0.000704225
13.23 1493 38.6394 0.000669791
13.24 1509 38.8458 0.000662692
13.25 1480 38.4708 0.000675675
13.26 1481 38.4838 0.000675218
13.27 1469 38.3275 0.000680736
13.28 1476 38.4187 0.000677508
13.29 1455 38.1445 0.000687284
13.3 1519 38.9743 0.00065833
13.31 1517 38.9487 0.000659195
13.32 1493 38.6394 0.000669791
13.33 1527 39.0768 0.00065488
13.34 1433 37.855 0.000697836
13.35 1487 38.5616 0.000672496
13.36 1485 38.5357 0.000673401
13.37 1556 39.4462 0.000642672
13.38 1572 39.6485 0.000636131
13.39 1574 39.6737 0.000635323
13.4 1791 42.3202 0.000558347
13.41 1892 43.4971 0.000528542
13.42 1978 44.4747 0.000505561
13.43 1838 42.8719 0.00054407
13.44 1630 40.3733 0.000613496
13.45 1519 38.9743 0.00065833
13.46 1553 39.4081 0.000643916
13.47 1453 38.1182 0.000688233
13.48 1438 37.921 0.000695409
13.49 1490 38.6005 0.000671142
13.5 1450 38.0789 0.000689654
13.51 1464 38.2623 0.000683058
13.52 1458 38.1838 0.00068587
13.53 1424 37.7359 0.000702248
13.54 1457 38.1707 0.000686341
13.55 1402 37.4433 0.000713266
13.56 1470 38.3406 0.000680271
13.57 1478 38.4448 0.000676589
13.58 1437 37.9078 0.000695894
13.59 1416 37.6298 0.000706214
13.6 1433 37.855 0.000697836
13.61 1420 37.6829 0.000704225
13.62 1478 38.4448 0.000676589
13.63 1387 37.2425 0.000720979
13.64 1430 37.8153 0.000699302
13.65 1460 38.2099 0.000684933
13.66 1516 38.9358 0.000659632
13.67 1452 38.1051 0.000688706
13.68 1500 38.7298 0.000666668
13.69 1414 37.6032 0.000707213
13.7 1481 38.4838 0.000675218
13.71 1401 37.4299 0.000713777
13.72 1395 37.3497 0.000716846
13.73 1402 37.4433 0.000713266
13.74 1340 36.606 0.000746269
13.75 1438 37.921 0.000695409
13.76 1441 37.9605 0.000693963
13.77 1514 38.9102 0.0006605
13.78 1472 38.3667 0.000679346
13.79 1342 36.6333 0.000745157
13.8 1393 37.3229 0.000717876
13.81 1441 37.9605 0.000693963
13.82 1354 36.7967 0.000738554
13.83 1460 38.2099 0.000684933
13.84 1434 37.8682 0.00069735
13.85 1479 38.4578 0.000676131
13.86 1409 37.5366 0.000709725
13.87 1431 37.8286 0.00069881
13.88 1457 38.1707 0.000686341
13.89 1415 37.6165 0.000706713
13.9 1442 37.9737 0.00069348
13.91 1408 37.5233 0.000710228
13.92 1423 37.7227 0.00070274
13.93 1415 37.6165 0.000706713
13.94 1395 37.3497 0.000716846
13.95 1533 39.1535 0.000652317
13.96 1429 37.8021 0.000699791
13.97 1398 37.3898 0.000715309
13.98 1495 38.6652 0.000668897
13.99 1395 37.3497 0.000716846
14 1418 37.6563 0.00070522
14.01 1446 38.0263 0.000691563
14.02 1438 37.921 0.000695409
14.03 1499 38.7169 0.000667112
14.04 1444 38 0.000692521
14.05 1403 37.4566 0.00071276
14.06 1461 38.223 0.000684464
14.07 1375 37.081 0.000727272
14.08 1463 38.2492 0.000683526
14.09 1420 37.6829 0.000704225
14.1 1448 38.0526 0.000690608
14.11 1437 37.9078 0.000695894
14.12 1435 37.8814 0.000696864
14.13 1468 38.3145 0.000681198
14.14 1498 38.704 0.000667557
14.15 1503 38.7685 0.000665337
14.16 1480 38.4708 0.000675675
14.17 1541 39.2556 0.000648928
14.18 1618 40.2244 0.000618046
14.19 1803 42.4617 0.000554632
14.2 1887 43.4396 0.000529942
14.21 2003 44.7549 0.000499251
14.22 1917 43.7836 0.000521647
14.23 1762 41.9762 0.000567536
14.24 1620 40.2492 0.000617285
14.25 1602 40.025 0.000624219
14.26 1546 39.3192 0.000646831
14.27 1541 39.2556 0.000648928
14.28 1582 39.7744 0.00063211
14.29 1566 39.5727 0.00063857
14.3 1537 39.2046 0.000650618
14.31 1611 40.1373 0.000620731
14.32 1570 39.6232 0.000636943
14.33 1681 41 0.000594884
14.34 1670 40.8656 0.000598803
14.35 1682 41.0122 0.00059453
14.36 1688 41.0853 0.000592416
14.37 1722 41.497 0.00058072
14.38 1790 42.3084 0.000558659
14.39 1801 42.4382 0.000555247
14.4 1842 42.9185 0.000542889
14.41 1901 43.6005 0.000526038
14.42 1817 42.6263 0.000550357
14.43 1899 43.5775 0.000526593
14.44 1996 44.6766 0.000501002
14.45 2001 44.7325 0.000499751
14.46 2109 45.9239 0.000474157
14.47 2046 45.2327 0.000488759
14.48 2125 46.0977 0.000470589
14.49 2123 46.076 0.000471032
14.5 2221 47.1275 0.000450247
14.51 2350 48.4768 0.000425532
14.52 2669 51.6624 0.000374672
14.53 3440 58.6515 0.000290698
14.54 5422 73.6342 0.000184434
14.55 9921 99.6042 0.000100796
14.56 19572 139.9 5.10934e-05
14.57 33074 181.863 3.02351e-05
14.58 44366 210.632 2.25399e-05
14.59 44887 211.866 2.22781e-05
14.6 33269 182.398 3.0058e-05
14.61 18099 134.533 5.52513e-05
14.62 7305 85.4693 0.000136893
14.63 3508 59.2284 0.000285062
14.64 2563 50.6261 0.000390167
14.65 2259 47.5289 0.000442674
14.66 1939 44.0341 0.000515729
14.67 1817 42.6263 0.000550357
14.68 1729 41.5812 0.00057837
14.69 1676 40.939 0.000596658
14.7 1595 39.9375 0.000626958
14.71 1603 40.0375 0.00062383
14.72 1660 40.7431 0.00060241
14.73 1564 39.5474 0.000639387
14.74 1565 39.5601 0.000638977
14.75 1495 38.6652 0.000668897
14.76 1532 39.1408 0.000652741
14.77 1544 39.2938 0.000647667
14.78 1503 38.7685 0.000665337
14.79 1551 39.3827 0.000644746
14.8 1492 38.6264 0.000670242
14.81 1442 37.9737 0.00069348
14.82 1385 37.2156 0.000722021
14.83 1413 37.5899 0.000707714
14.84 1397 37.3765 0.000715818
14.85 1411 37.5633 0.000708716
14.86 1332 36.4966 0.00075075
14.87 1376 37.0945 0.000726743
14.88 1388 37.2559 0.00072046
14.89 1390 37.2827 0.000719425
14.9 1384 37.2022 0.000722541
14.91 1331 36.4829 0.000751314
14.92 1427 37.7757 0.000700769
14.93 1370 37.0135 0.000729927
14.94 1330 36.4692 0.000751878
14.95 1341 36.6197 0.000745711
14.96 1341 36.6197 0.000745711
14.97 1324 36.3868 0.000755287
14.98 1333 36.5103 0.000750186
14.99 1327 36.428 0.00075358
15 1334 36.524 0.000749624
15.01 1339 36.5924 0.000746824
15.02 1295 35.9861 0.000772201
15.03 1303 36.0971 0.000767459
15.04 1332 36.4966 0.00075075
15.05 1325 36.4006 0.000754715
15.06 1310 36.1939 0.00076336
15.07 1303 36.0971 0.000767459
15.08 1343 36.647 0.0007446
15.09 1351 36.756 0.000740191
15.1 1316 36.2767 0.000759879
15.11 1348 36.7151 0.000741841
15.12 1322 36.3593 0.00075643
15.13 1349 36.7287 0.000741291
15.14 1378 37.1214 0.00072569
15.15 1359 36.8646 0.000735836
15.16 1299 36.0416 0.000769825
15.17 1374 37.0675 0.000727802
15.18 1323 36.3731 0.000755857
15.19 1392 37.3095 0.000718391
15.2 1331 36.4829 0.000751314
15.21 1358 36.8511 0.000736375
15.22 1302 36.0832 0.000768051
15.23 1229 35.0571 0.00081367
15.24 1345 36.6742 0.000743496
15.25 1319 36.318 0.000758152
15.26 1357 36.8375 0.000736919
15.27 1352 36.7696 0.000739643
15.28 1300 36.0555 0.000769231
15.29 1356 36.8239 0.000737463
15.3 1305 36.1248 0.000766283
15.31 1327 36.428 0.00075358
15.32 1255 35.426 0.000796812
15.33 1278 35.7491 0.000782474
15.34 1290 35.9166 0.000775193
15.35 1292 35.9444 0.000773994
15.36 1307 36.1525 0.000765109
15.37 1300 36.0555 0.000769231
15.38 1307 36.1525 0.000765109
15.39 1354 36.7967 0.000738554
15.4 1283 35.819 0.000779423
15.41 1281 35.7911 0.000780638
15.42 1327 36.428 0.00075358
15.43 1373 37.054 0.000728333
15.44 1246 35.2987 0.000802569
15.45 1344 36.6606 0.000744048
15.46 1301 36.0694 0.000768639
15.47 1327 36.428 0.00075358
15.48 1309 36.1801 0.000763942
15.49 1268 35.609 0.000788643
15.5 1281 35.7911 0.000780638
15.51 1359 36.8646 0.000735836
15.52 1268 35.609 0.000788643
15.53 1300 36.0555 0.000769231
15.54 1271 35.6511 0.000786781
15.55 1289 35.9026 0.000775797
15.56 1329 36.4555 0.000752443
15.57 1305 36.1248 0.000766283
15.58 1297 36.0139 0.000771009
15.59 1241 35.2278 0.000805803
15.6 1327 36.428 0.00075358
15.61 1355 36.8103 0.000738008
15.62 1317 36.2905 0.000759301
15.63 1325 36.4006 0.000754715
15.64 1300 36.0555 0.000769231
15.65 1287 35.8748 0.000777
15.66 1304 36.1109 0.000766873
15.67 1335 36.5377 0.000749062
15.68 1277 35.7351 0.000783087
15.69 1308 36.1663 0.000764525
15.7 1301 36.0694 0.000768639
15.71 1327 36.428 0.00075358
15.72 1352 36.7696 0.000739643
15.73 1280 35.7771 0.000781249
15.74 1347 36.7015 0.00074239
15.75 1288 35.8887 0.000776398
15.76 1343 36.647 0.0007446
15.77 1305 36.1248 0.000766283
15.78 1317 36.2905 0.000759301
15.79 1299 36.0416 0.000769825
15.8 1251 35.3695 0.00079936
15.81 1347 36.7015 0.00074239
15.82 1300 36.0555 0.000769231
15.83 1299 36.0416 0.000769825
15.84 1341 36.6197 0.000745711
15.85 1340 36.606 0.000746269
15.86 1298 36.0278 0.000770415
15.87 1395 37.3497 0.000716846
15.88 1320 36.3318 0.000757576
15.89 1417 37.6431 0.000705715
15.9 1346 36.6879 0.000742941
15.91 1376 37.0945 0.000726743
15.92 1398 37.3898 0.000715309
15.93 1434 37.8682 0.00069735
15.94 1350 36.7423 0.000740743
15.95 1388 37.2559 0.00072046
15.96 1362 36.9053 0.000734214
15.97 1394 37.3363 0.00071736
15.98 1448 38.0526 0.000690608
15.99 1464 38.2623 0.000683058
16 1497 38.6911 0.000668002
16.01 1500 38.7298 0.000666668
16.02 1436 37.8946 0.000696378
16.03 1465 38.2753 0.000682595
16.04 1470 38.3406 0.000680271
16.05 1546 39.3192 0.000646831
16.06 1576 39.6989 0.000634517
16.07 1504 38.7814 0.000664895
16.08 1663 40.7799 0.000601323
16.09 1698 41.2068 0.000588928
16.1 1579 39.7366 0.000633313
16.11 1686 41.0609 0.000593121
16.12 1630 40.3733 0.000613496
16.13 1713 41.3884 0.000583771
16.14 1683 41.0244 0.000594177
16.15 1754 41.8808 0.000570125
16.16 1770 42.0714 0.000564971
16.17 1919 43.8064 0.000521105
16.18 1935 43.9886 0.000516797
16.19 2004 44.7661 0.000499001
16.2 2008 44.8107 0.000498008
16.21 2146 46.3249 0.000465984
16.22 2199 46.8935 0.000454752
16.23 2299 47.9479 0.000434972
16.24 2310 48.0625 0.0004329
16.25 2352 48.4974 0.00042517
16.26 2318 48.1456 0.000431407
16.27 2430 49.295 0.000411523
16.28 2628 51.264 0.000380518
16.29 2815 53.0566 0.000355239
16.3 3190 56.4801 0.000313479
16.31 4343 65.9014 0.000230256
16.32 7152 84.5695 0.000139821
16.33 13787 117.418 7.25322e-05
16.34 27418 165.584 3.64723e-05
16.35 44136 210.086 2.26572e-05
16.36 54843 234.186 1.82338e-05
16.37 51739 227.462 1.93278e-05
16.38 36235 190.355 2.75976e-05
16.39 18298 135.27 5.46509e-05
16.4 7541 86.8389 0.000132609
16.41 4145 64.3817 0.000241254
16.42 3252 57.0263 0.000307503
16.43 2809 53 0.000355999
16.44 2642 51.4004 0.000378501
16.45 2491 49.9099 0.000401445
16.46 2423 49.224 0.000412711
16.47 2414 49.1325 0.00041425
16.48 2421 49.2037 0.000413052
16.49 2544 50.4381 0.000393081
16.5 2625 51.2348 0.000380952
16.51 3049 55.2178 0.000327976
16.52 3785 61.5224 0.0002642
16.53 5700 75.4983 0.000175439
16.54 9544 97.6934 0.000104778
16.55 14506 120.441 6.89368e-05
16.56 18006 134.186 5.55374e-05
16.57 16176 127.185 6.18199e-05
16.58 11141 105.551 8.97584e-05
16.59 6320 79.4984 0.000158228
16.6 3911 62.538 0.000255689
16.61 3202 56.5862 0.000312305
16.62 3130 55.9464 0.000319489
16.63 3574 59.7829 0.000279799
16.64 4831 69.5054 0.000206996
16.65 8520 92.3038 0.000117371
16.66 17933 133.914 5.57632e-05
16.67 34977 187.021 2.85903e-05
16.68 53992 232.362 1.85212e-05
16.69 62458 249.916 1.60108e-05
16.7 55348 235.262 1.80674e-05
16.71 34711 186.309 2.88093e-05
16.72 15919 126.171 6.28175e-05
16.73 6205 78.7718 0.00016116
16.74 3464 58.8558 0.000288683
16.75 2601 51 0.000384468
16.76 2256 47.4974 0.000443262
16.77 2040 45.1664 0.000490195
16.78 1812 42.5676 0.000551876
16.79 1771 42.0833 0.000564651
16.8 1660 40.7431 0.00060241
16.81 1693 41.1461 0.000590667
16.82 1613 40.1622 0.000619962
16.83 1663 40.7799 0.000601323
16.84 1598 39.975 0.000625782
16.85 1608 40.0999 0.00062189
16.86 1590 39.8748 0.000628931
16.87 1494 38.6523 0.000669344
16.88 1500 38.7298 0.000666668
16.89 1418 37.6563 0.00070522
16.9 1463 38.2492 0.000683526
16.91 1469 38.3275 0.000680736
16.92 1433 37.855 0.000697836
16.93 1437 37.9078 0.000695894
16.94 1358 36.8511 0.000736375
16.95 1381 37.1618 0.000724113
16.96 1414 37.6032 0.000707213
16.97 1427 37.7757 0.000700769
16.98 1321 36.3456 0.000757001
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</PowderPattern>
<GlobalOptimObj Name="Cimetidine Powder 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"/>
<Option Name="Save Tracked Data" Choice="0" ChoiceName="No (recommended!)"/>
<MutationMaxMin>10 0.1</MutationMaxMin>
<RefinedObject ObjectType="Crystal" ObjectName="Cimetidine"/>
<RefinedObject ObjectType="PowderPattern" ObjectName="Cimetidine-XRay pattern"/>
</GlobalOptimObj>
</ObjCryst>
|