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298 lines
7.9 KiB
298 lines
7.9 KiB
# |
|
# Number of atoms |
|
# |
|
71 |
|
# |
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# The current total energy in Eh |
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# |
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-106.584609849900 |
|
# |
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# The current gradient in Eh/bohr |
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# |
|
0.000012434938 |
|
0.000003391057 |
|
-0.000003321356 |
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-0.000008112395 |
|
-0.000019366935 |
|
-0.000007027411 |
|
0.000007702114 |
|
0.000028151841 |
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-0.000027730849 |
|
0.000020687858 |
|
0.000008675811 |
|
-0.000005742211 |
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-0.000003903790 |
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-0.000048421805 |
|
0.000047709565 |
|
0.000048246564 |
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-0.000061127583 |
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-0.000026271659 |
|
-0.000053925571 |
|
0.000001575583 |
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-0.000028196995 |
|
0.000031648291 |
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0.000032801706 |
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0.000033036343 |
|
0.000004141107 |
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-0.000007283302 |
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-0.000038075314 |
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-0.000021083590 |
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-0.000005497721 |
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0.000049420434 |
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-0.000017643399 |
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-0.000038472445 |
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-0.000054995889 |
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0.000018370442 |
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0.000096795823 |
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0.000120899036 |
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0.000044028453 |
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-0.000126763553 |
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-0.000194650689 |
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0.000053839849 |
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0.000205225883 |
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0.000002118298 |
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0.000018980627 |
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-0.000128205259 |
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-0.000007485304 |
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-0.000021195777 |
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0.000034682283 |
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0.000015893514 |
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-0.000023781656 |
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-0.000012719725 |
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-0.000011931615 |
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0.000033871956 |
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0.000011669556 |
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0.000000386219 |
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-0.000002368742 |
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-0.000015009876 |
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-0.000017593337 |
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-0.000005979656 |
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-0.000000847897 |
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-0.000009767010 |
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0.000008394600 |
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0.000005492788 |
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0.000014347190 |
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-0.000014986012 |
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-0.000011121906 |
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-0.000020725502 |
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0.000028144657 |
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0.000005693398 |
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0.000007215545 |
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-0.000001836192 |
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-0.000004941521 |
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0.000004275985 |
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-0.000012167056 |
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-0.000002000396 |
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0.000003681707 |
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0.000028555709 |
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0.000004748171 |
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0.000002822717 |
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-0.000014198526 |
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-0.000000946476 |
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-0.000012165884 |
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-0.000009099833 |
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-0.000011377097 |
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0.000013512852 |
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0.000017045835 |
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0.000008970975 |
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0.000028257524 |
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-0.000004051596 |
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0.000008277547 |
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-0.000026984700 |
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-0.000009038531 |
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0.000010110245 |
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0.000000197894 |
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0.000020728949 |
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0.000016549328 |
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-0.000025451848 |
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-0.000025549662 |
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0.000004278239 |
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0.000057828924 |
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0.000004777463 |
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-0.000006121602 |
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-0.000044295569 |
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-0.000055432087 |
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-0.000030842844 |
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0.000040500942 |
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0.000104267579 |
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0.000029917255 |
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-0.000020155499 |
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0.000004952904 |
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0.000003744939 |
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-0.000009932713 |
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-0.000045941580 |
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0.000017547022 |
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-0.000042417750 |
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0.000013701618 |
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0.000028931679 |
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0.000006626910 |
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-0.000004777434 |
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-0.000018973001 |
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0.000006815630 |
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-0.000012566777 |
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0.000003961274 |
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-0.000000290495 |
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0.000023762434 |
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-0.000000680331 |
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0.000012167392 |
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-0.000021489741 |
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-0.000005129746 |
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-0.000003186058 |
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-0.000001420915 |
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-0.000000183604 |
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-0.000000379390 |
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0.000001455137 |
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-0.000006116840 |
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0.000000234290 |
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-0.000007236940 |
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-0.000008772200 |
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0.000030181576 |
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0.000000661606 |
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0.000021309682 |
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0.000010348427 |
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-0.000017662625 |
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-0.000006468910 |
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0.000000526887 |
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0.000007442540 |
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0.000009541652 |
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-0.000020497364 |
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-0.000006940906 |
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0.000007347513 |
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-0.000012573760 |
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-0.000009734241 |
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0.000014933254 |
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0.000038977278 |
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-0.000026645418 |
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0.000000488223 |
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-0.000012232614 |
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0.000011965820 |
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-0.000004627710 |
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-0.000002394198 |
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-0.000010603484 |
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0.000007846102 |
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-0.000009920215 |
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-0.000016237820 |
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-0.000014228781 |
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0.000004245497 |
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-0.000001564989 |
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-0.000012650798 |
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-0.000041025624 |
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-0.000025167468 |
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0.000006722300 |
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0.000046596824 |
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-0.000019310143 |
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0.000029395265 |
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0.000045374628 |
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-0.000025632836 |
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-0.000033267220 |
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0.000011713308 |
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-0.000002140626 |
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-0.000025639450 |
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0.000059997407 |
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0.000009319352 |
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-0.000017151742 |
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0.000000217840 |
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0.000007257631 |
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0.000003887648 |
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-0.000004172665 |
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-0.000000782613 |
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0.000005493576 |
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0.000001443301 |
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-0.000003562666 |
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-0.000002247086 |
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0.000006128976 |
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-0.000007962565 |
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-0.000008306052 |
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0.000009109571 |
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0.000007573836 |
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0.000011780771 |
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0.000003616352 |
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0.000003652743 |
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0.000002111423 |
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0.000002437966 |
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-0.000005402791 |
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0.000000266564 |
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-0.000000670810 |
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-0.000008506876 |
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-0.000000943392 |
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0.000000110232 |
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0.000001979165 |
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0.000002851888 |
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0.000004688478 |
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-0.000013946253 |
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0.000001286540 |
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-0.000001401167 |
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# |
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# The atomic numbers and current coordinates in Bohr |
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# |
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6 11.2976954 -5.0017672 8.4371308 |
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6 11.0509311 -4.0792889 6.1090126 |
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6 13.1540058 -2.6430107 4.8625477 |
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6 13.1597995 -2.8777150 1.9936868 |
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6 15.1546219 -1.1263409 0.8637619 |
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6 17.6203873 -1.0170415 2.3000566 |
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6 19.6564325 0.2491804 1.2241563 |
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6 19.3913950 1.5060812 -1.3092213 |
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6 21.2541549 3.6794332 -1.5635075 |
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6 23.9337083 2.7129031 -1.1910463 |
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6 24.2045614 1.4245254 1.3293362 |
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6 26.5115020 1.2866485 2.5048470 |
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6 28.8489214 2.3977280 1.3144035 |
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6 31.2520199 1.0766343 2.1982040 |
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6 31.3449754 0.9087994 5.0205233 |
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6 33.5472880 1.1850790 6.3640989 |
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6 33.5637083 0.9112333 8.9901628 |
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6 31.4207001 0.1818695 10.2586412 |
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6 31.3458939 -0.0462455 13.0844216 |
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6 29.6808842 -2.2555045 13.8892542 |
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6 27.1271596 -2.1300246 12.6595943 |
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6 25.0168125 -2.9903880 13.8426831 |
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6 22.6404610 -3.1071390 12.5965218 |
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6 20.4742185 -3.9238279 13.8245708 |
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6 18.1716319 -4.1394626 12.5523201 |
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6 15.9418606 -4.9688687 13.7721626 |
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6 13.7360138 -5.2207298 12.4684839 |
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6 13.6244071 -4.6908479 9.8573353 |
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6 15.7769574 -3.8755586 8.6190088 |
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6 18.0646532 -3.5590489 9.9264230 |
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6 20.2407107 -2.6461696 8.6668692 |
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6 20.0799929 -1.8191309 6.0801622 |
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6 17.8425748 -2.0751015 4.7116232 |
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6 15.7113081 -3.6024583 5.7981547 |
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6 22.2124751 -0.6888503 4.9315975 |
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6 22.0130884 0.3363498 2.4696658 |
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6 24.5556623 -0.6063741 6.2267317 |
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6 26.7219958 0.2671703 4.9788244 |
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6 29.0871413 0.3008503 6.2918244 |
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6 29.1697686 -0.2476772 8.8963453 |
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6 26.9775884 -1.2326491 10.1232524 |
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6 24.7063874 -1.4311708 8.7885134 |
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6 22.5113334 -2.3977291 9.9982805 |
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1 9.7544856 -5.9693088 9.3617779 |
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1 9.2937198 -4.2368022 5.0804643 |
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1 12.9540855 -0.6329911 5.3637331 |
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1 11.3092812 -2.3929766 1.2167501 |
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1 13.5614090 -4.8376943 1.4810634 |
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1 14.3795316 0.7942325 0.8073748 |
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1 15.5208897 -1.6953762 -1.0872227 |
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1 17.4763398 2.2249853 -1.5583675 |
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1 19.7377362 0.1183421 -2.8070845 |
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1 21.0684044 4.5652009 -3.4182204 |
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1 20.8372925 5.1036746 -0.1277104 |
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1 24.3986179 1.3752891 -2.7023864 |
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1 25.2451783 4.2975782 -1.3228111 |
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1 28.9498742 4.4037633 1.8249291 |
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1 28.7473058 2.2707274 -0.7395327 |
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1 31.2780246 -0.8490839 1.4348896 |
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1 32.9135704 2.0609555 1.4716791 |
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1 35.2831294 1.6431850 5.3896627 |
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1 35.2927237 1.2488418 10.0242375 |
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1 30.5604894 1.7082233 13.8570036 |
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1 33.2523021 -0.2666997 13.8417996 |
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1 30.5846345 -4.0249842 13.3013778 |
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1 29.4863693 -2.3052609 15.9426435 |
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1 25.1198110 -3.6551926 15.7728153 |
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1 20.5674127 -4.4160414 15.8055454 |
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1 16.0297784 -5.4105727 15.7642288 |
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1 12.0384136 -5.8504567 13.4144756 |
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1 15.9384454 -5.5454457 5.0555804
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