Time stamp: Sun Jul 12 08:52:02 2020 Claudetite (As2O3)

1138 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         -134.6 calc'd using PM7
                                       PM7:    12.75   5.98   3.34  90.01  93.16  87.38    253.72  5.179         -178.0 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    13.68   5.53   4.79  89.79  90.35  89.30    362.31  3.627         -158.7 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 16:54:15 Mar 07 2020 @ 00:47:41 ARC file May 23 2020 @ 06:22:24
  X-Ray data set:
 MERS=(1,2,2) 1SCF
 Claudetite (As2O3) (Ref)
 h=  hr=NIST
 As     0.00000000 +1    0.0000000 +1    0.0000000 +1
 As    -2.00400000 +1    5.8430000 +1    0.2130000 +1
  O    -1.55500000 +1    4.1440000 +1    0.3170000 +1
  O    -0.70700000 +1    6.5900000 +1    0.9960000 +1
  O    -3.18100000 +1    2.4710000 +1   -1.2690000 +1
 As    -0.09200000 +1    6.4350000 +1    2.6270000 +1
  O    -4.21000000 +1    3.3720000 +1    0.7700000 +1
  O    -1.43400000 +1    5.6890000 +1   -1.4950000 +1
 As    -2.56500000 +1    2.6260000 +1    0.3620000 +1
 As    -4.47800000 +1    3.2180000 +1   -2.0520000 +1
  O     0.91900000 +1    4.9170000 +1    2.5820000 +1
 As     2.47300000 +1   -3.8090000 +1    2.2650000 +1
 As     1.91200000 +1   -0.5920000 +1    2.4140000 +1
  O     1.46200000 +1   -2.2910000 +1    2.3100000 +1
  O     0.61500000 +1    0.1550000 +1    1.6310000 +1
  O    -1.85800000 +1   -3.9640000 +1   -0.6340000 +1
  O    -1.13200000 +1   -3.0630000 +1    1.8570000 +1
  O     1.64400000 +1   -0.7460000 +1   -0.4080000 +1
 As    -0.56100000 +1   -3.2170000 +1    0.1490000 +1
  O    -1.01100000 +1   -1.5180000 +1    0.0450000 +1
 As     0.30300000 +1    0.0000000 +1   -4.5300000 +1
 As    -1.70100000 +1    5.8430000 +1   -4.3170000 +1
  O    -1.25200000 +1    4.1440000 +1   -4.2130000 +1
  O    -0.40400000 +1    6.5900000 +1   -3.5340000 +1
  O    -2.87800000 +1    2.4710000 +1   -5.7990000 +1
 As     0.21100000 +1    6.4350000 +1   -1.9030000 +1
  O    -3.90700000 +1    3.3720000 +1   -3.7600000 +1
  O    -1.13100000 +1    5.6890000 +1   -6.0250000 +1
 As    -2.26200000 +1    2.6260000 +1   -4.1680000 +1
 As    -4.17500000 +1    3.2180000 +1   -6.5820000 +1
  O     1.22200000 +1    4.9170000 +1   -1.9480000 +1
 As     2.77600000 +1   -3.8090000 +1   -2.2650000 +1
 As     2.21500000 +1   -0.5920000 +1   -2.1160000 +1
  O     1.76500000 +1   -2.2910000 +1   -2.2200000 +1
  O     0.91800000 +1    0.1550000 +1   -2.8990000 +1
  O    -1.55500000 +1   -3.9640000 +1   -5.1640000 +1
  O    -0.82900000 +1   -3.0630000 +1   -2.6730000 +1
  O     1.94700000 +1   -0.7460000 +1   -4.9380000 +1
 As    -0.25800000 +1   -3.2170000 +1   -4.3810000 +1
  O    -0.70800000 +1   -1.5180000 +1   -4.4850000 +1
 As     5.25000000 +1    0.0000000 +1    0.0000000 +1
 As     3.24600000 +1    5.8430000 +1    0.2130000 +1
  O     3.69500000 +1    4.1440000 +1    0.3170000 +1
  O     4.54300000 +1    6.5900000 +1    0.9960000 +1
  O     2.06900000 +1    2.4710000 +1   -1.2690000 +1
 As     5.15800000 +1    6.4350000 +1    2.6270000 +1
  O     1.04000000 +1    3.3720000 +1    0.7700000 +1
  O     3.81600000 +1    5.6890000 +1   -1.4950000 +1
 As     2.68500000 +1    2.6260000 +1    0.3620000 +1
 As     0.77200000 +1    3.2180000 +1   -2.0520000 +1
  O     6.16900000 +1    4.9170000 +1    2.5820000 +1
 As     7.72300000 +1   -3.8090000 +1    2.2650000 +1
 As     7.16200000 +1   -0.5920000 +1    2.4140000 +1
  O     6.71200000 +1   -2.2910000 +1    2.3100000 +1
  O     5.86500000 +1    0.1550000 +1    1.6310000 +1
  O     3.39200000 +1   -3.9640000 +1   -0.6340000 +1
  O     4.11800000 +1   -3.0630000 +1    1.8570000 +1
  O     6.89400000 +1   -0.7460000 +1   -0.4080000 +1
 As     4.68900000 +1   -3.2170000 +1    0.1490000 +1
  O     4.23900000 +1   -1.5180000 +1    0.0450000 +1
 As     5.55300000 +1    0.0000000 +1   -4.5300000 +1
 As     3.54900000 +1    5.8430000 +1   -4.3170000 +1
  O     3.99800000 +1    4.1440000 +1   -4.2130000 +1
  O     4.84600000 +1    6.5900000 +1   -3.5340000 +1
  O     2.37200000 +1    2.4710000 +1   -5.7990000 +1
 As     5.46100000 +1    6.4350000 +1   -1.9030000 +1
  O     1.34300000 +1    3.3720000 +1   -3.7600000 +1
  O     4.11900000 +1    5.6890000 +1   -6.0250000 +1
 As     2.98800000 +1    2.6260000 +1   -4.1680000 +1
 As     1.07500000 +1    3.2180000 +1   -6.5820000 +1
  O     6.47200000 +1    4.9170000 +1   -1.9480000 +1
 As     8.02600000 +1   -3.8090000 +1   -2.2650000 +1
 As     7.46500000 +1   -0.5920000 +1   -2.1160000 +1
  O     7.01500000 +1   -2.2910000 +1   -2.2200000 +1
  O     6.16800000 +1    0.1550000 +1   -2.8990000 +1
  O     3.69500000 +1   -3.9640000 +1   -5.1640000 +1
  O     4.42100000 +1   -3.0630000 +1   -2.6730000 +1
  O     7.19700000 +1   -0.7460000 +1   -4.9380000 +1
 As     4.99200000 +1   -3.2170000 +1   -4.3810000 +1
  O     4.54200000 +1   -1.5180000 +1   -4.4850000 +1
 Tv     0.00000000 +1  -12.8700000 +1    0.0000000 +1 
 Tv     0.60600000 +1    0.0000000 +1   -9.0600000 +1 
 Tv    10.50000000 +1    0.0000000 +1    0.0000000 +1 
 

  Optimized PM7 data set:
 MERS=(1,2,2) GNORM=4
 Claudetite (As2O3)
 h=-157.1  hr=wikip
 As     0.80961718 +1   -0.3413243 +1    1.1364090 +1
 As    -0.55749538 +1    6.0608239 +1    0.8057740 +1
  O    -0.39794973 +1    4.2987726 +1    0.5114871 +1
  O     1.14337884 +1    6.3502665 +1    1.7998924 +1
  O    -0.68120266 +1    2.2005041 +1   -1.6254139 +1
 As     1.29927266 +1    5.8301793 +1    3.7067863 +1
  O    -2.10865984 +1    2.0411309 +1    1.3651527 +1
  O    -0.70072536 +1    6.4088021 +1   -1.1566410 +1
 As    -0.59272515 +1    2.5815796 +1    0.3002960 +1
 As    -2.39441275 +1    2.3582429 +1   -2.6203628 +1
  O     1.43240847 +1    4.1356133 +1    3.5534627 +1
 As     2.51749687 +1   -3.7757432 +1    3.8327821 +1
 As     2.62064915 +1   -0.3292692 +1    4.0329682 +1
  O     2.40333452 +1   -2.0372125 +1    3.9435514 +1
  O     0.90137021 +1   -0.0312109 +1    3.1090602 +1
  O    -0.93427615 +1   -4.2738737 +1   -0.0783103 +1
  O     1.04031027 +1   -4.2506549 +1    2.7601539 +1
  O     2.45529261 +1    0.1242960 +1    0.1199739 +1
 As     0.71159066 +1   -3.8294837 +1    0.8827398 +1
  O     0.73871499 +1   -2.0772474 +1    1.1835259 +1
 As     0.51491981 +1   -0.0843692 +1   -4.8406558 +1
 As    -0.71510918 +1    6.2546161 +1   -5.1336327 +1
  O    -0.70742661 +1    4.5277379 +1   -5.4637844 +1
  O     1.01094504 +1    6.4964501 +1   -4.1467532 +1
  O    -0.96836074 +1    2.5697876 +1   -7.5742841 +1
 As     0.94597615 +1    6.0718319 +1   -2.2147275 +1
  O    -2.43577963 +1    2.3618958 +1   -4.5810794 +1
  O    -0.80309640 +1    6.7061486 +1   -7.0350145 +1
 As    -0.89007103 +1    2.7997139 +1   -5.6572273 +1
 As    -2.65259557 +1    2.7179610 +1   -8.5737436 +1
  O     0.97263352 +1    4.3191612 +1   -2.4472263 +1
 As     2.25105192 +1   -3.5006948 +1   -2.1525964 +1
 As     2.35962314 +1    0.0075875 +1   -1.8763261 +1
  O     2.23089684 +1   -1.7613025 +1   -2.0047117 +1
  O     0.66737496 +1    0.2895908 +1   -2.9036940 +1
  O    -1.04935547 +1   -4.0516011 +1   -6.0812694 +1
  O     0.63597876 +1   -3.8879372 +1   -3.1159214 +1
  O     2.11170175 +1    0.3437875 +1   -5.8610216 +1
 As     0.50363902 +1   -3.5638180 +1   -5.0337675 +1
  O     0.40763004 +1   -1.8189802 +1   -4.8889318 +1
 As     4.16847184 +1   -0.1918510 +1    1.0468281 +1
 As     2.74003459 +1    6.1797023 +1    0.6911514 +1
  O     2.75477329 +1    4.4222707 +1    0.4269756 +1
  O     4.31737293 +1    6.6165841 +1    1.7344034 +1
  O     2.57923917 +1    2.2691450 +1   -1.6608201 +1
 As     4.56900861 +1    6.1118559 +1    3.6499781 +1
  O     1.07253406 +1    2.2221868 +1    1.2347402 +1
  O     2.55558896 +1    6.5158602 +1   -1.2596217 +1
 As     2.71522958 +1    2.6945707 +1    0.2657653 +1
 As     0.90774663 +1    2.5841245 +1   -2.7312494 +1
  O     4.53762865 +1    4.3303489 +1    3.3196441 +1
 As     5.75889020 +1   -3.7500004 +1    3.7552613 +1
 As     5.92159949 +1   -0.2933194 +1    3.9968645 +1
  O     5.68281809 +1   -1.9967831 +1    3.8755177 +1
  O     4.31577515 +1    0.1813747 +1    3.0130713 +1
  O     2.31191036 +1   -3.8734979 +1   -0.2175487 +1
  O     4.06226917 +1   -4.0836841 +1    2.7451179 +1
  O     5.70461920 +1    0.2377676 +1   -0.0637732 +1
 As     3.98624993 +1   -3.6691635 +1    0.7956673 +1
  O     4.04050009 +1   -1.9191077 +1    1.0573383 +1
 As     3.80474110 +1    0.0358463 +1   -4.9532052 +1
 As     2.54799124 +1    6.4435266 +1   -5.3126269 +1
  O     2.55808616 +1    4.6695323 +1   -5.5938445 +1
  O     4.08007648 +1    6.9366455 +1   -4.2285981 +1
  O     2.30505328 +1    2.5949922 +1   -7.6934169 +1
 As     4.23109614 +1    6.4395013 +1   -2.3232575 +1
  O     0.85419489 +1    2.4609551 +1   -4.7550509 +1
  O     2.40286288 +1    6.8158365 +1   -7.2008157 +1
 As     2.42935146 +1    2.9677307 +1   -5.7670126 +1
 As     0.62540543 +1    2.9976741 +1   -8.6857164 +1
  O     4.26160462 +1    4.6936921 +1   -2.5401516 +1
 As     5.55800594 +1   -3.4132248 +1   -2.3310215 +1
 As     5.63381626 +1    0.1004705 +1   -2.0141479 +1
  O     5.47263510 +1   -1.6190689 +1   -2.1702115 +1
  O     3.93739083 +1    0.4305611 +1   -3.0259632 +1
  O     2.06930951 +1   -3.6337192 +1   -6.1255236 +1
  O     3.84746457 +1   -3.7727837 +1   -3.2453489 +1
  O     5.35077953 +1    0.4966830 +1   -5.9866930 +1
 As     3.74967137 +1   -3.4268307 +1   -5.1776165 +1
  O     3.66054237 +1   -1.6897992 +1   -5.0262439 +1
 Tv    -0.20168761 +1  -12.6994468 +1   -1.1058376 +1 
 Tv    -0.53212392 +1    0.4983842 +1  -11.9368776 +1 
 Tv     6.66133076 +1    0.2881605 +1   -0.2833821 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,2,2) GNORM=5 PM6-D3H4 THREADS=1
 Claudetite (As2O3) (PM6-D3H4)

 As    -0.42593191 +1   -1.1180730 +1    1.5266172 +1
 As    -1.27123250 +1    5.9336161 +1    0.1563252 +1
  O    -1.20152890 +1    4.1944090 +1   -0.0714425 +1
  O    -0.22584472 +1    6.2143387 +1    1.5564878 +1
  O    -2.17595363 +1    2.1503602 +1   -1.6693846 +1
 As     0.91580060 +1    5.8608345 +1    2.8607984 +1
  O    -2.02977601 +1    1.8207237 +1    1.0658913 +1
  O    -0.30112995 +1    6.5391491 +1   -1.1921611 +1
 As    -1.10001388 +1    2.4555264 +1   -0.2989415 +1
 As    -3.29987000 +1    2.4760851 +1   -2.9956961 +1
  O     1.27956455 +1    4.1620753 +1    2.6155268 +1
 As     2.48747339 +1   -4.5926769 +1    3.7511077 +1
 As     1.75883822 +1   -1.1938465 +1    4.2303600 +1
  O     2.12549844 +1   -2.8938531 +1    3.9960801 +1
  O     0.66941520 +1   -0.8355659 +1    2.8868678 +1
  O    -1.33441150 +1   -4.8353928 +1   -0.3251620 +1
  O    -1.29643797 +1   -5.1952123 +1    2.4199723 +1
  O     0.49647043 +1   -0.5046209 +1    0.1487786 +1
 As    -0.29803697 +1   -4.5965058 +1    1.0864996 +1
  O    -0.33786333 +1   -2.8588618 +1    1.3175340 +1
 As    -0.62215032 +1   -0.4800898 +1   -3.9597581 +1
 As    -1.48125316 +1    6.5837688 +1   -5.3347868 +1
  O    -1.38361468 +1    4.8434507 +1   -5.5501215 +1
  O    -0.43984850 +1    6.8639191 +1   -3.9340476 +1
  O    -2.39668577 +1    2.8464748 +1   -7.1618637 +1
 As     0.71660664 +1    6.5281644 +1   -2.6382809 +1
  O    -2.26650613 +1    2.4767406 +1   -4.4309046 +1
  O    -0.51698795 +1    7.2162665 +1   -6.6750313 +1
 As    -1.31617403 +1    3.1053419 +1   -5.7852528 +1
 As    -3.49874405 +1    3.2102607 +1   -8.4952896 +1
  O     1.07150978 +1    4.8250361 +1   -2.8619060 +1
 As     2.28190143 +1   -3.8922057 +1   -1.7238647 +1
 As     1.56591943 +1   -0.4897146 +1   -1.2594236 +1
  O     1.94453796 +1   -2.1861960 +1   -1.4900846 +1
  O     0.47054390 +1   -0.1584275 +1   -2.6058003 +1
  O    -1.56444496 +1   -4.1758292 +1   -5.8106430 +1
  O    -1.51896188 +1   -4.5311892 +1   -3.0637304 +1
  O     0.28036487 +1    0.1551567 +1   -5.3396571 +1
 As    -0.51412423 +1   -3.9584064 +1   -4.4034843 +1
  O    -0.49683533 +1   -2.2214513 +1   -4.1688555 +1
 As     4.29730334 +1   -0.4689760 +1    1.4307727 +1
 As     3.49361680 +1    6.5767256 +1    0.0421307 +1
  O     3.50095931 +1    4.8391611 +1   -0.1955013 +1
  O     4.50505783 +1    6.8125623 +1    1.4728474 +1
  O     2.52742169 +1    2.7816156 +1   -1.7634698 +1
 As     5.68798487 +1    6.4507177 +1    2.7391299 +1
  O     2.69098671 +1    2.4661447 +1    0.9719350 +1
  O     4.52829467 +1    7.1440641 +1   -1.2774445 +1
 As     3.61009881 +1    3.0970473 +1   -0.4006887 +1
 As     1.41333547 +1    3.1197665 +1   -3.0939341 +1
  O     6.03215289 +1    4.7481981 +1    2.4683207 +1
 As     7.19140679 +1   -3.9382868 +1    3.6435467 +1
 As     6.48823266 +1   -0.5340467 +1    4.1354378 +1
  O     6.89507253 +1   -2.2219931 +1    3.8888038 +1
  O     5.35981280 +1   -0.1952391 +1    2.8170532 +1
  O     3.45916692 +1   -4.2132369 +1   -0.4429401 +1
  O     3.50171023 +1   -4.5844145 +1    2.3012736 +1
  O     5.25425756 +1    0.1369853 +1    0.0724124 +1
 As     4.48003391 +1   -3.9442323 +1    0.9731039 +1
  O     4.38012923 +1   -2.2076758 +1    1.2074824 +1
 As     4.10430616 +1    0.1713076 +1   -4.0534730 +1
 As     3.29451046 +1    7.2146979 +1   -5.4449883 +1
  O     3.34266256 +1    5.4758017 +1   -5.6776526 +1
  O     4.30344283 +1    7.4506471 +1   -4.0149131 +1
  O     2.31821697 +1    3.4650708 +1   -7.2568471 +1
 As     5.49636300 +1    7.1050995 +1   -2.7540289 +1
  O     2.45317415 +1    3.1175646 +1   -4.5240319 +1
  O     4.31157118 +1    7.8237071 +1   -6.7601815 +1
 As     3.40213167 +1    3.7333028 +1   -5.8846955 +1
 As     1.22136841 +1    3.8417173 +1   -8.5901457 +1
  O     5.82216585 +1    5.3944889 +1   -2.9918433 +1
 As     6.99048119 +1   -3.2455603 +1   -1.8275308 +1
 As     6.29914292 +1    0.1616315 +1   -1.3524908 +1
  O     6.71433585 +1   -1.5235791 +1   -1.5964697 +1
  O     5.16567430 +1    0.4771799 +1   -2.6730927 +1
  O     3.24280626 +1   -3.5619059 +1   -5.9308523 +1
  O     3.28191955 +1   -3.9193545 +1   -3.1827459 +1
  O     5.03809322 +1    0.8052985 +1   -5.4144371 +1
 As     4.27145972 +1   -3.3056059 +1   -4.5155402 +1
  O     4.22188894 +1   -1.5670806 +1   -4.2824601 +1
 Tv     1.59292178 +1  -13.4458124 +1   -1.9267366 +1 
 Tv    -0.40150924 +1    1.3871117 +1  -10.9720039 +1 
 Tv     9.49586657 +1    1.2172615 +1   -0.2289005 +1