Time stamp: Sun Jul 12 08:52:02 2020 Arsenic(v) pentoxide (As2O5) (ICSD 987)

1137 Arsenic(v) pentoxide (As2O5) (ICSD 987)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     4.63   8.45   8.65  90.00  90.00  90.00    337.93  4.518         -189.6 calc'd using PM7
                                       PM7:     4.74   8.74   8.96  90.06  89.89  89.95    370.81  4.117         -196.0 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     4.83   8.73   9.13  89.81  89.77  89.96    385.02  3.965         -240.5 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 14:13:31 Feb 21 2020 @ 15:54:35 ARC file May 22 2020 @ 21:59:29
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(2,1,1) GNORM=4
 Arsenic(v) pentoxide (As2O5) (ICSD 987)
 h=-221.0 hr=crc
 As    -0.01282784 +1    0.0334869 +1   -0.0649350 +1
 As    -0.05686134 +1   -5.0441916 +1    3.6767462 +1
 As     0.50935546 +1   -5.2347518 +1    0.3852955 +1
 As    -0.86434292 +1    2.5667988 +1   -2.0751354 +1
 As     0.99051627 +1    4.6073415 +1   -0.1974143 +1
 As    -2.67680870 +1    1.7648551 +1    0.4673025 +1
 As     3.08647582 +1    0.6210118 +1   -0.7257901 +1
 As     0.83665859 +1   -2.4555719 +1    1.9849449 +1
  O    -0.05887570 +1    1.0596040 +1   -1.5371979 +1
  O    -1.01141014 +1   -4.3007510 +1    0.2392001 +1
  O     0.26548369 +1   -5.7827643 +1    2.0766194 +1
  O     0.34843606 +1    1.3402018 +1    1.1052064 +1
  O     4.46059268 +1   -0.2767314 +1   -0.3594453 +1
  O    -0.08706108 +1   -1.1953152 +1    1.3625782 +1
  O     0.61875359 +1    3.5526031 +1   -1.4525887 +1
  O    -2.73359805 +1    2.4450232 +1    2.0060231 +1
  O     3.09239959 +1    1.1643543 +1   -2.3286430 +1
  O    -0.43876341 +1   -1.4630997 +1   -1.1165021 +1
  O    -1.51557063 +1    4.2436937 +1   -2.6041452 +1
  O    -4.21756917 +1    1.4724066 +1   -0.1645235 +1
  O     0.10152085 +1    2.4658767 +1   -3.6814984 +1
  O     1.39741233 +1   -3.6672842 +1    0.9019956 +1
  O    -0.09270759 +1    5.8996532 +1    0.1394348 +1
  O    -1.84150783 +1    0.2746088 +1    0.2774452 +1
  O     1.75584160 +1   -0.4290844 +1   -0.3785762 +1
  O    -0.23403126 +1   -3.3104878 +1    3.0410505 +1
  O     2.45136244 +1    5.3989385 +1   -0.6764297 +1
  O    -1.75572537 +1    2.8818702 +1   -0.4794182 +1
 As     2.65658097 +1   -0.4039184 +1    3.8222601 +1
 As     2.61122017 +1   -5.4849306 +1    7.5665710 +1
 As     3.17699420 +1   -5.6708102 +1    4.2746333 +1
 As     1.79879054 +1    2.1278748 +1    1.8149138 +1
 As     3.66056270 +1    4.1689416 +1    3.6905096 +1
 As    -0.00920073 +1    1.3254625 +1    4.3593831 +1
 As     5.75835817 +1    0.1790036 +1    3.1610584 +1
 As     3.49785286 +1   -2.8921832 +1    5.8762500 +1
  O     2.61673121 +1    0.6277198 +1    2.3536354 +1
  O     1.65479578 +1   -4.7408080 +1    4.1292869 +1
  O     2.94247827 +1   -6.2199351 +1    5.9660288 +1
  O     3.01733858 +1    0.9087951 +1    4.9866537 +1
  O     7.13113268 +1   -0.7221174 +1    3.5273589 +1
  O     2.58010619 +1   -1.6268584 +1    5.2539421 +1
  O     3.27983509 +1    3.1245892 +1    2.4302455 +1
  O    -0.06277539 +1    2.0116536 +1    5.8951438 +1
  O     5.76151811 +1    0.7245876 +1    1.5589740 +1
  O     2.23164022 +1   -1.8976004 +1    2.7658996 +1
  O     1.13750622 +1    3.7992320 +1    1.2849156 +1
  O    -1.55177651 +1    1.0282047 +1    3.7327099 +1
  O     2.75791330 +1    2.0275943 +1    0.2055833 +1
  O     4.05818934 +1   -4.0988871 +1    4.7883479 +1
  O     2.57782023 +1    5.4620404 +1    4.0294288 +1
  O     0.82773999 +1   -0.1630990 +1    4.1650626 +1
  O     4.42586394 +1   -0.8666146 +1    3.5146310 +1
  O     2.42870495 +1   -3.7513192 +1    6.9297555 +1
  O     5.12044906 +1    4.9627033 +1    3.2113073 +1
  O     0.90916759 +1    2.4433383 +1    3.4097780 +1
 Tv     5.33419252 +1   -0.8813417 +1    7.7763656 +1 
 Tv    -3.71263288 +1    7.1588088 +1    3.3680481 +1 
 Tv     6.36068081 +1    5.0611245 +1   -3.7692900 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(2,1,1) GNORM=4 PM6-D3H4 THREADS=1
 Arsenic(v) pentoxide (As2O5) (ICSD 987) (PM6-D3H4)

 As     0.00931846 +1    0.0142904 +1   -0.1004025 +1
 As    -0.13215786 +1   -5.0581213 +1    3.7408490 +1
 As     0.46444622 +1   -5.3085010 +1    0.3765988 +1
 As    -0.88673108 +1    2.6456832 +1   -2.1158893 +1
 As     1.00927073 +1    4.6679464 +1   -0.2052387 +1
 As    -2.71498528 +1    1.7387054 +1    0.4261981 +1
 As     3.14472785 +1    0.6835465 +1   -0.7226930 +1
 As     0.84825460 +1   -2.4794191 +1    1.9840987 +1
  O    -0.08460450 +1    1.2395359 +1   -1.3817821 +1
  O    -1.08778356 +1   -4.4919992 +1    0.0945993 +1
  O     0.09844299 +1   -5.6446951 +1    2.0800146 +1
  O     0.53687833 +1    1.1840653 +1    1.1275478 +1
  O     4.58367950 +1   -0.0523295 +1   -0.2455782 +1
  O    -0.01513751 +1   -1.2782576 +1    1.1724139 +1
  O     0.43834554 +1    3.7122490 +1   -1.4706783 +1
  O    -2.73360345 +1    2.2438706 +1    2.0362131 +1
  O     3.30880262 +1    1.1725468 +1   -2.3310076 +1
  O    -0.51044093 +1   -1.2772197 +1   -1.2784809 +1
  O    -1.62568255 +1    4.1568095 +1   -2.8163753 +1
  O    -4.31276796 +1    1.4997202 +1   -0.0638261 +1
  O     0.14059136 +1    2.4643029 +1   -3.6531732 +1
  O     1.25321981 +1   -3.6954341 +1    0.8675119 +1
  O    -0.03749855 +1    5.9938390 +1   -0.0217243 +1
  O    -1.77579742 +1    0.3273530 +1    0.3175052 +1
  O     1.77822233 +1   -0.3234829 +1   -0.5515040 +1
  O    -0.09380326 +1   -3.2971865 +1    3.1496345 +1
  O     2.53285200 +1    5.3835714 +1   -0.4966491 +1
  O    -1.93626911 +1    2.8544321 +1   -0.6042606 +1
 As     2.71452052 +1   -0.4515783 +1    3.8677626 +1
 As     2.57074467 +1   -5.5249067 +1    7.7126772 +1
 As     3.16713060 +1   -5.7789438 +1    4.3466028 +1
 As     1.82081313 +1    2.1765974 +1    1.8553811 +1
 As     3.71493977 +1    4.1945658 +1    3.7663248 +1
 As    -0.01178305 +1    1.2699632 +1    4.3957163 +1
 As     5.84585932 +1    0.2193339 +1    3.2595447 +1
 As     3.55333762 +1   -2.9502882 +1    5.9523096 +1
  O     2.63005738 +1    0.7734244 +1    2.5859008 +1
  O     1.61533795 +1   -4.9650833 +1    4.0605097 +1
  O     2.80766062 +1   -6.1107411 +1    6.0528999 +1
  O     3.23748241 +1    0.7181887 +1    5.0976603 +1
  O     7.28855910 +1   -0.5178757 +1    3.7204237 +1
  O     2.69815208 +1   -1.7460970 +1    5.1383027 +1
  O     3.14998851 +1    3.2417827 +1    2.4955676 +1
  O    -0.02249324 +1    1.7700917 +1    6.0072121 +1
  O     6.01440875 +1    0.7111782 +1    1.6513925 +1
  O     2.19577360 +1   -1.7442962 +1    2.6891522 +1
  O     1.06874487 +1    3.6872700 +1    1.1699100 +1
  O    -1.61271563 +1    1.0282023 +1    3.9151123 +1
  O     2.84101879 +1    1.9966435 +1    0.3151905 +1
  O     3.95750120 +1   -4.1638989 +1    4.8348896 +1
  O     2.66466169 +1    5.5186645 +1    3.9569939 +1
  O     0.93002639 +1   -0.1410452 +1    4.2828329 +1
  O     4.48231036 +1   -0.7920195 +1    3.4220673 +1
  O     2.60981493 +1   -3.7671311 +1    7.1180155 +1
  O     5.23640935 +1    4.9134614 +1    3.4734640 +1
  O     0.77325396 +1    2.3849470 +1    3.3700943 +1
 Tv     5.40080051 +1   -0.9413662 +1    7.9587297 +1 
 Tv    -3.69565744 +1    7.1606762 +1    3.3616132 +1 
 Tv     6.51359478 +1    5.1660528 +1   -3.7640130 +1