1072 Claudetite (As2O3)

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(Back)          Elements: As 2 O 3 (Z = 16)     (Periodic Table)
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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    12.87   4.54   5.25  86.17  90.00  90.00    306.08  4.293         -271.1 calc'd using PM7
                                       PM7:    12.11   5.09   5.05  86.96  88.56  88.74    311.22  4.222         -157.2 calc'd using PM7 (ref:  -157.1)
                                       PM6:    14.00   5.43   5.06  89.78  85.76  81.77    379.74  3.460         -152.0 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
  X-Ray data set:
 MERS=(1,2,2) 1SCF
 Claudetite (As2O3) (Ref)
 h=  hr=NIST
 As     0.00000000 +1   0.00000000 +1   0.00000000 +1
 As    -2.00400000 +1   5.84300000 +1   0.21300000 +1
  O    -1.55500000 +1   4.14400000 +1   0.31700000 +1
  O    -0.70700000 +1   6.59000000 +1   0.99600000 +1
  O    -3.18100000 +1   2.47100000 +1  -1.26900000 +1
 As    -0.09200000 +1   6.43500000 +1   2.62700000 +1
  O    -4.21000000 +1   3.37200000 +1   0.77000000 +1
  O    -1.43400000 +1   5.68900000 +1  -1.49500000 +1
 As    -2.56500000 +1   2.62600000 +1   0.36200000 +1
 As    -4.47800000 +1   3.21800000 +1  -2.05200000 +1
  O     0.91900000 +1   4.91700000 +1   2.58200000 +1
 As     2.47300000 +1  -3.80900000 +1   2.26500000 +1
 As     1.91200000 +1  -0.59200000 +1   2.41400000 +1
  O     1.46200000 +1  -2.29100000 +1   2.31000000 +1
  O     0.61500000 +1   0.15500000 +1   1.63100000 +1
  O    -1.85800000 +1  -3.96400000 +1  -0.63400000 +1
  O    -1.13200000 +1  -3.06300000 +1   1.85700000 +1
  O     1.64400000 +1  -0.74600000 +1  -0.40800000 +1
 As    -0.56100000 +1  -3.21700000 +1   0.14900000 +1
  O    -1.01100000 +1  -1.51800000 +1   0.04500000 +1
 As     0.30300000 +1   0.00000000 +1  -4.53000000 +1
 As    -1.70100000 +1   5.84300000 +1  -4.31700000 +1
  O    -1.25200000 +1   4.14400000 +1  -4.21300000 +1
  O    -0.40400000 +1   6.59000000 +1  -3.53400000 +1
  O    -2.87800000 +1   2.47100000 +1  -5.79900000 +1
 As     0.21100000 +1   6.43500000 +1  -1.90300000 +1
  O    -3.90700000 +1   3.37200000 +1  -3.76000000 +1
  O    -1.13100000 +1   5.68900000 +1  -6.02500000 +1
 As    -2.26200000 +1   2.62600000 +1  -4.16800000 +1
 As    -4.17500000 +1   3.21800000 +1  -6.58200000 +1
  O     1.22200000 +1   4.91700000 +1  -1.94800000 +1
 As     2.77600000 +1  -3.80900000 +1  -2.26500000 +1
 As     2.21500000 +1  -0.59200000 +1  -2.11600000 +1
  O     1.76500000 +1  -2.29100000 +1  -2.22000000 +1
  O     0.91800000 +1   0.15500000 +1  -2.89900000 +1
  O    -1.55500000 +1  -3.96400000 +1  -5.16400000 +1
  O    -0.82900000 +1  -3.06300000 +1  -2.67300000 +1
  O     1.94700000 +1  -0.74600000 +1  -4.93800000 +1
 As    -0.25800000 +1  -3.21700000 +1  -4.38100000 +1
  O    -0.70800000 +1  -1.51800000 +1  -4.48500000 +1
 As     5.25000000 +1   0.00000000 +1   0.00000000 +1
 As     3.24600000 +1   5.84300000 +1   0.21300000 +1
  O     3.69500000 +1   4.14400000 +1   0.31700000 +1
  O     4.54300000 +1   6.59000000 +1   0.99600000 +1
  O     2.06900000 +1   2.47100000 +1  -1.26900000 +1
 As     5.15800000 +1   6.43500000 +1   2.62700000 +1
  O     1.04000000 +1   3.37200000 +1   0.77000000 +1
  O     3.81600000 +1   5.68900000 +1  -1.49500000 +1
 As     2.68500000 +1   2.62600000 +1   0.36200000 +1
 As     0.77200000 +1   3.21800000 +1  -2.05200000 +1
  O     6.16900000 +1   4.91700000 +1   2.58200000 +1
 As     7.72300000 +1  -3.80900000 +1   2.26500000 +1
 As     7.16200000 +1  -0.59200000 +1   2.41400000 +1
  O     6.71200000 +1  -2.29100000 +1   2.31000000 +1
  O     5.86500000 +1   0.15500000 +1   1.63100000 +1
  O     3.39200000 +1  -3.96400000 +1  -0.63400000 +1
  O     4.11800000 +1  -3.06300000 +1   1.85700000 +1
  O     6.89400000 +1  -0.74600000 +1  -0.40800000 +1
 As     4.68900000 +1  -3.21700000 +1   0.14900000 +1
  O     4.23900000 +1  -1.51800000 +1   0.04500000 +1
 As     5.55300000 +1   0.00000000 +1  -4.53000000 +1
 As     3.54900000 +1   5.84300000 +1  -4.31700000 +1
  O     3.99800000 +1   4.14400000 +1  -4.21300000 +1
  O     4.84600000 +1   6.59000000 +1  -3.53400000 +1
  O     2.37200000 +1   2.47100000 +1  -5.79900000 +1
 As     5.46100000 +1   6.43500000 +1  -1.90300000 +1
  O     1.34300000 +1   3.37200000 +1  -3.76000000 +1
  O     4.11900000 +1   5.68900000 +1  -6.02500000 +1
 As     2.98800000 +1   2.62600000 +1  -4.16800000 +1
 As     1.07500000 +1   3.21800000 +1  -6.58200000 +1
  O     6.47200000 +1   4.91700000 +1  -1.94800000 +1
 As     8.02600000 +1  -3.80900000 +1  -2.26500000 +1
 As     7.46500000 +1  -0.59200000 +1  -2.11600000 +1
  O     7.01500000 +1  -2.29100000 +1  -2.22000000 +1
  O     6.16800000 +1   0.15500000 +1  -2.89900000 +1
  O     3.69500000 +1  -3.96400000 +1  -5.16400000 +1
  O     4.42100000 +1  -3.06300000 +1  -2.67300000 +1
  O     7.19700000 +1  -0.74600000 +1  -4.93800000 +1
 As     4.99200000 +1  -3.21700000 +1  -4.38100000 +1
  O     4.54200000 +1  -1.51800000 +1  -4.48500000 +1
 Tv     0.00000000 +1 -12.87000000 +1   0.00000000 +1 
 Tv     0.60600000 +1   0.00000000 +1  -9.06000000 +1 
 Tv    10.50000000 +1   0.00000000 +1   0.00000000 +1 
 

  Optimized PM7 data set:
 MERS=(1,2,2) GNORM=4
 Claudetite (As2O3)
 h=-157.1  hr=wikip
 As    -0.06499459 +1   0.02792063 +1   0.60119036 +1
 As    -1.97678499 +1   6.06605323 +1   0.33748726 +1
  O    -1.75131309 +1   4.29335487 +1   0.48826824 +1
  O    -0.47169116 +1   6.60621029 +1   1.37095984 +1
  O    -2.87603155 +1   2.18773374 +1  -1.37866500 +1
 As     0.20282678 +1   5.97665056 +1   2.96705163 +1
  O    -3.86023899 +1   2.58225970 +1   1.07217752 +1
  O    -1.17328564 +1   6.15968315 +1  -1.27655042 +1
 As    -2.26155132 +1   2.65822631 +1   0.30076251 +1
 As    -4.40593148 +1   2.76080821 +1  -2.36366744 +1
  O     0.74304966 +1   4.33732340 +1   2.92767608 +1
 As     2.40846400 +1  -3.57932530 +1   2.89641977 +1
 As     2.06309115 +1  -0.18318203 +1   3.26438013 +1
  O     1.86378774 +1  -1.94217882 +1   2.96640406 +1
  O     0.58040748 +1   0.45752563 +1   2.26806647 +1
  O    -1.85613576 +1  -3.92267287 +1  -0.48343446 +1
  O    -1.14060682 +1  -3.48782530 +1   2.16257083 +1
  O     1.51369410 +1   0.02481861 +1  -0.20490284 +1
 As    -0.35371045 +1  -3.36450595 +1   0.54849637 +1
  O    -0.62983295 +1  -1.59284916 +1   0.41029872 +1
 As     0.13188552 +1   0.14823619 +1  -4.47249619 +1
 As    -1.76716795 +1   6.21192842 +1  -4.77861214 +1
  O    -1.54681130 +1   4.44068795 +1  -4.59612070 +1
  O    -0.28061746 +1   6.74529490 +1  -3.71313730 +1
  O    -2.65580154 +1   2.34704224 +1  -6.47373191 +1
 As     0.37506820 +1   6.10456753 +1  -2.10934293 +1
  O    -3.65308402 +1   2.71871373 +1  -4.01310276 +1
  O    -0.92668678 +1   6.30181506 +1  -6.37012394 +1
 As    -2.05519961 +1   2.80405898 +1  -4.78382264 +1
 As    -4.18671608 +1   2.93123722 +1  -7.45045427 +1
  O     0.88992922 +1   4.45820763 +1  -2.14408906 +1
 As     2.61706498 +1  -3.43127204 +1  -2.20874799 +1
 As     2.29469380 +1  -0.03077094 +1  -1.82759885 +1
  O     2.09919348 +1  -1.78531572 +1  -2.14083678 +1
  O     0.79340945 +1   0.59041476 +1  -2.81518156 +1
  O    -1.63996766 +1  -3.77628803 +1  -5.58251564 +1
  O    -0.91890209 +1  -3.35859325 +1  -2.91452933 +1
  O     1.70739191 +1   0.16776854 +1  -5.28607049 +1
 As    -0.13358464 +1  -3.24583388 +1  -4.53550275 +1
  O    -0.41575079 +1  -1.47508121 +1  -4.66667725 +1
 As     5.02696902 +1  -0.11520123 +1   0.53825771 +1
 As     3.17227484 +1   5.92687003 +1   0.22391913 +1
  O     3.42531915 +1   4.15287602 +1   0.37368126 +1
  O     4.68751699 +1   6.46201356 +1   1.25494267 +1
  O     2.19449061 +1   2.08442874 +1  -1.45331148 +1
 As     5.33074315 +1   5.81870276 +1   2.86019466 +1
  O     1.28409989 +1   2.51544012 +1   1.01622376 +1
  O     3.95915390 +1   6.03169115 +1  -1.39654583 +1
 As     2.85933061 +1   2.53353195 +1   0.20228381 +1
 As     0.69298068 +1   2.70171983 +1  -2.43872195 +1
  O     5.81717792 +1   4.16527833 +1   2.85682097 +1
 As     7.41140693 +1  -3.65255313 +1   2.85108928 +1
 As     7.17985553 +1  -0.25236898 +1   3.18921772 +1
  O     6.92212354 +1  -2.00138426 +1   2.88391279 +1
  O     5.63643500 +1   0.33242183 +1   2.22729741 +1
  O     3.27813853 +1  -4.07451951 +1  -0.60308162 +1
  O     3.94466741 +1  -3.63467641 +1   2.04688672 +1
  O     6.63000630 +1  -0.08510357 +1  -0.22635694 +1
 As     4.76823941 +1  -3.51396868 +1   0.44796621 +1
  O     4.49801668 +1  -1.74296309 +1   0.31305869 +1
 As     5.25958787 +1   0.01231412 +1  -4.55582203 +1
 As     3.40007278 +1   6.05314998 +1  -4.87414198 +1
  O     3.64440555 +1   4.28004357 +1  -4.70502891 +1
  O     4.90336920 +1   6.59043989 +1  -3.82626915 +1
  O     2.40234438 +1   2.22874686 +1  -6.53223550 +1
 As     5.51945819 +1   5.94395843 +1  -2.20884158 +1
  O     1.48439184 +1   2.66315446 +1  -4.05787273 +1
  O     4.19111165 +1   6.16578796 +1  -6.48934122 +1
 As     3.05794008 +1   2.66413327 +1  -4.86815966 +1
 As     0.92657838 +1   2.87197175 +1  -7.53399970 +1
  O     5.97963319 +1   4.28369422 +1  -2.21029888 +1
 As     7.62536306 +1  -3.52421548 +1  -2.23860534 +1
 As     7.39008475 +1  -0.12333558 +1  -1.86838936 +1
  O     7.14942984 +1  -1.86880405 +1  -2.18664206 +1
  O     5.86961698 +1   0.45344353 +1  -2.86761668 +1
  O     3.50893714 +1  -3.93902539 +1  -5.69161411 +1
  O     4.16125960 +1  -3.49852739 +1  -3.04078489 +1
  O     6.85348439 +1   0.06681900 +1  -5.33827447 +1
 As     4.99948496 +1  -3.39241287 +1  -4.63590742 +1
  O     4.75054208 +1  -1.62149298 +1  -4.78048567 +1
 Tv     0.02811782 +1 -12.09111222 +1  -0.61091668 +1 
 Tv     0.41309180 +1   0.29054381 +1 -10.17779468 +1 
 Tv    10.10680864 +1  -0.22435078 +1  -0.13276061 +1 
 

  Optimized PM6 data set:
 MERS=(1,2,2) GNORM=5 PM6
 Claudetite (As2O3)

 As    -0.38495020 +1  -0.59339850 +1   0.75472396 +1
 As    -1.67488303 +1   6.37054915 +1   0.28632305 +1
  O    -1.64264540 +1   4.60936784 +1   0.29215475 +1
  O    -0.69611981 +1   6.77939602 +1   1.69714955 +1
  O    -2.97555080 +1   2.58911787 +1  -1.02867514 +1
 As     0.40358401 +1   6.59437691 +1   3.06530798 +1
  O    -2.94460157 +1   2.56151404 +1   1.68225561 +1
  O    -0.55985224 +1   6.76287717 +1  -1.02533292 +1
 As    -1.87409573 +1   2.87455413 +1   0.31937988 +1
 As    -3.96821657 +1   2.88741564 +1  -2.45281264 +1
  O     0.85402971 +1   4.89965245 +1   3.06297944 +1
 As     2.30941608 +1  -4.06749769 +1   3.48625008 +1
 As     1.71984410 +1  -0.61408160 +1   3.51779470 +1
  O     1.91520752 +1  -2.36161005 +1   3.53721076 +1
  O     0.65728576 +1  -0.28945626 +1   2.14306429 +1
  O    -1.53646741 +1  -4.50769178 +1  -0.51510053 +1
  O    -1.53370607 +1  -4.58085289 +1   2.19420027 +1
  O     0.68700066 +1  -0.31123148 +1  -0.61227854 +1
 As    -0.50244108 +1  -4.08850679 +1   0.85122507 +1
  O    -0.58714538 +1  -2.32983320 +1   0.81804889 +1
 As    -0.29178885 +1  -0.55224546 +1  -4.64672723 +1
 As    -1.63412795 +1   6.35813294 +1  -5.12849660 +1
  O    -1.49747109 +1   4.60277590 +1  -5.12413685 +1
  O    -0.63790594 +1   6.80139491 +1  -3.74069613 +1
  O    -2.84346305 +1   2.65834090 +1  -6.46750963 +1
 As     0.52001796 +1   6.64917293 +1  -2.41576595 +1
  O    -2.77132914 +1   2.57367784 +1  -3.71715166 +1
  O    -0.58317347 +1   6.82353358 +1  -6.46711016 +1
 As    -1.74195171 +1   2.87307153 +1  -5.10897442 +1
 As    -3.89421963 +1   2.96256173 +1  -7.84966056 +1
  O     1.00390990 +1   4.96779429 +1  -2.47922482 +1
 As     2.47090851 +1  -4.01803929 +1  -1.99885524 +1
 As     1.85112376 +1  -0.56513706 +1  -1.91669387 +1
  O     2.07794047 +1  -2.30942337 +1  -1.96204779 +1
  O     0.79116276 +1  -0.24809791 +1  -3.29070228 +1
  O    -1.48730051 +1  -4.45236888 +1  -5.96260987 +1
  O    -1.37877679 +1  -4.52897806 +1  -3.24827504 +1
  O     0.75145406 +1  -0.21362169 +1  -6.02537909 +1
 As    -0.39588455 +1  -4.05244811 +1  -4.63569355 +1
  O    -0.45580494 +1  -2.29471233 +1  -4.65535435 +1
 As     4.74752195 +1  -0.33692673 +1   0.71088389 +1
 As     3.43375686 +1   6.70274316 +1   0.21331056 +1
  O     3.39312145 +1   4.94962212 +1   0.24287091 +1
  O     4.50075542 +1   7.05201351 +1   1.57797731 +1
  O     2.21125612 +1   2.87076990 +1  -1.09023069 +1
 As     5.51900018 +1   6.82448997 +1   3.00207657 +1
  O     2.19287098 +1   2.88585749 +1   1.64671297 +1
  O     4.49834122 +1   7.07912372 +1  -1.14459966 +1
 As     3.26252736 +1   3.20665362 +1   0.28492323 +1
 As     1.18555822 +1   3.21571572 +1  -2.48412687 +1
  O     5.86549423 +1   5.10731217 +1   3.08004260 +1
 As     7.39536560 +1  -3.90944799 +1   3.61896988 +1
 As     6.89248704 +1  -0.45549564 +1   3.45226212 +1
  O     6.98408993 +1  -2.21099717 +1   3.53155703 +1
  O     5.85104289 +1  -0.11311377 +1   2.06851159 +1
  O     3.55034933 +1  -4.23837339 +1  -0.61830275 +1
  O     3.39643730 +1  -4.22562643 +1   2.10333669 +1
  O     5.78071998 +1  -0.10215482 +1  -0.69369805 +1
 As     4.51446359 +1  -3.81761219 +1   0.79969819 +1
  O     4.44632078 +1  -2.05847664 +1   0.76075526 +1
 As     4.88906620 +1  -0.29599842 +1  -4.71200492 +1
 As     3.48720808 +1   6.68262000 +1  -5.19738446 +1
  O     3.56397815 +1   4.92984928 +1  -5.17650627 +1
  O     4.58036000 +1   7.06313053 +1  -3.86210148 +1
  O     2.36726086 +1   2.90693549 +1  -6.53065292 +1
 As     5.64419168 +1   6.85101300 +1  -2.46921356 +1
  O     2.37354110 +1   2.89424606 +1  -3.75499422 +1
  O     4.48508116 +1   7.14732145 +1  -6.57750611 +1
 As     3.41550356 +1   3.19114263 +1  -5.14203171 +1
 As     1.26325074 +1   3.26264973 +1  -7.86336468 +1
  O     6.00290039 +1   5.13845173 +1  -2.41224197 +1
 As     7.54095960 +1  -3.86411550 +1  -1.82173754 +1
 As     6.98981570 +1  -0.41087990 +1  -1.94544564 +1
  O     7.13147553 +1  -2.16410770 +1  -1.89951968 +1
  O     6.00344078 +1  -0.07124696 +1  -3.36489772 +1
  O     3.62039193 +1  -4.20103112 +1  -6.05840138 +1
  O     3.60427449 +1  -4.17859866 +1  -3.34713476 +1
  O     5.93370255 +1   0.00749090 +1  -6.09717007 +1
 As     4.66954577 +1  -3.78522839 +1  -4.69894800 +1
  O     4.63638044 +1  -2.02688157 +1  -4.72936534 +1
 Tv     1.73949325 +1 -13.73031313 +1  -2.11012857 +1 
 Tv     0.16337715 +1   0.10383635 +1 -10.86653354 +1 
 Tv    10.10190018 +1   0.49902359 +1   0.11795794 +1