Time stamp: Sun Jul 12 08:52:02 2020 Boron arsenide (BAs)-Sphalerite

1122 Boron arsenide (BAs)-Sphalerite

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(Back)          Elements: B 1 As 1 (Z = 32)     (Periodic Table)
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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     4.78   4.78   4.78  90.00  90.00  90.00     13.63  5.224          -99.5 calc'd using PM7
                                       PM7:     4.74   4.73   4.73  90.06  90.02  90.02     13.26  5.370         -100.1 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    10.07   7.10   9.01  41.23  87.30  90.22     52.95  1.344           40.3 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 16:00:56 Feb 23 2020 @ 00:21:40 ARC file May 23 2020 @ 03:44:04
  X-Ray data set:
 1SCF MERS=(4,4,4) BCC GNORM=4 OPT
 Boron arsenide

  B     0.00000000 +1    0.0000000 +1    0.0000000 +1
 As     2.06849800 +1    0.0000000 +1    0.0000000 +1
  B     2.75799736 +1    3.9003972 +1    0.0000000 +1
 As     4.82649536 +1    3.9003972 +1    0.0000000 +1
  B     2.75799736 +1    0.9750993 +1   -1.6889215 +1
 As     4.82649536 +1    0.9750993 +1   -1.6889215 +1
  B     5.51599471 +1    4.8754965 +1   -1.6889215 +1
 As     7.58449271 +1    4.8754965 +1   -1.6889215 +1
  B     2.75799736 +1   -1.9501986 +1   -3.3778431 +1
 As     4.82649536 +1   -1.9501986 +1   -3.3778431 +1
  B     5.51599471 +1    1.9501986 +1   -3.3778431 +1
 As     7.58449271 +1    1.9501986 +1   -3.3778431 +1
  B     5.51599471 +1   -0.9750993 +1   -5.0667646 +1
 As     7.58449271 +1   -0.9750993 +1   -5.0667646 +1
  B     8.27399206 +1    2.9252979 +1   -5.0667646 +1
 As    10.34249006 +1    2.9252979 +1   -5.0667646 +1
  B     2.75799736 +1    0.9750993 +1    1.6889215 +1
 As     4.82649536 +1    0.9750993 +1    1.6889215 +1
  B     5.51599471 +1    4.8754965 +1    1.6889215 +1
 As     7.58449271 +1    4.8754965 +1    1.6889215 +1
  B     2.75799736 +1   -1.9501986 +1    0.0000000 +1
 As     4.82649536 +1   -1.9501986 +1    0.0000000 +1
  B     5.51599471 +1    1.9501986 +1    0.0000000 +1
 As     7.58449271 +1    1.9501986 +1    0.0000000 +1
  B     5.51599471 +1   -0.9750993 +1   -1.6889215 +1
 As     7.58449271 +1   -0.9750993 +1   -1.6889215 +1
  B     8.27399206 +1    2.9252979 +1   -1.6889215 +1
 As    10.34249006 +1    2.9252979 +1   -1.6889215 +1
  B     5.51599471 +1   -3.9003972 +1   -3.3778431 +1
 As     7.58449271 +1   -3.9003972 +1   -3.3778431 +1
  B     8.27399206 +1    0.0000000 +1   -3.3778431 +1
 As    10.34249006 +1    0.0000000 +1   -3.3778431 +1
  B     2.75799736 +1   -1.9501986 +1    3.3778431 +1
 As     4.82649536 +1   -1.9501986 +1    3.3778431 +1
  B     5.51599471 +1    1.9501986 +1    3.3778431 +1
 As     7.58449271 +1    1.9501986 +1    3.3778431 +1
  B     5.51599471 +1   -0.9750993 +1    1.6889215 +1
 As     7.58449271 +1   -0.9750993 +1    1.6889215 +1
  B     8.27399206 +1    2.9252979 +1    1.6889215 +1
 As    10.34249006 +1    2.9252979 +1    1.6889215 +1
  B     5.51599471 +1   -3.9003972 +1    0.0000000 +1
 As     7.58449271 +1   -3.9003972 +1    0.0000000 +1
  B     8.27399206 +1    0.0000000 +1    0.0000000 +1
 As    10.34249006 +1    0.0000000 +1    0.0000000 +1
  B     8.27399206 +1   -2.9252979 +1   -1.6889215 +1
 As    10.34249006 +1   -2.9252979 +1   -1.6889215 +1
  B    11.03198942 +1    0.9750993 +1   -1.6889215 +1
 As    13.10048742 +1    0.9750993 +1   -1.6889215 +1
  B     5.51599471 +1   -0.9750993 +1    5.0667646 +1
 As     7.58449271 +1   -0.9750993 +1    5.0667646 +1
  B     8.27399206 +1    2.9252979 +1    5.0667646 +1
 As    10.34249006 +1    2.9252979 +1    5.0667646 +1
  B     5.51599471 +1   -3.9003972 +1    3.3778431 +1
 As     7.58449271 +1   -3.9003972 +1    3.3778431 +1
  B     8.27399206 +1    0.0000000 +1    3.3778431 +1
 As    10.34249006 +1    0.0000000 +1    3.3778431 +1
  B     8.27399206 +1   -2.9252979 +1    1.6889215 +1
 As    10.34249006 +1   -2.9252979 +1    1.6889215 +1
  B    11.03198942 +1    0.9750993 +1    1.6889215 +1
 As    13.10048742 +1    0.9750993 +1    1.6889215 +1
  B     8.27399206 +1   -5.8505958 +1    0.0000000 +1
 As    10.34249006 +1   -5.8505958 +1    0.0000000 +1
  B    11.03198942 +1   -1.9501986 +1    0.0000000 +1
 As    13.10048742 +1   -1.9501986 +1    0.0000000 +1
 Tv     5.51599471 +1    7.8007944 +1    0.0000000 +1 
 Tv     5.51599471 +1   -3.9003972 +1   -6.7556861 +1 
 Tv     5.51599471 +1   -3.9003972 +1    6.7556861 +1 
 

  Optimized PM7 data set:
 MERS=(4,4,4) BCC GNORM=4 OPT
 Boron arsenide

  B     0.07355837 +1   -0.0010190 +1    0.0049323 +1
 As     2.12295381 +1   -0.0013029 +1    0.0017431 +1
  B     2.81240425 +1    3.8619600 +1   -0.0013186 +1
 As     4.86150059 +1    3.8611524 +1   -0.0044777 +1
  B     2.80549582 +1    0.9624813 +1   -1.6744191 +1
 As     4.85414936 +1    0.9609398 +1   -1.6761525 +1
  B     5.54368132 +1    4.8249336 +1   -1.6808276 +1
 As     7.59272997 +1    4.8240249 +1   -1.6828309 +1
  B     2.79655904 +1   -1.9388787 +1   -3.3453726 +1
 As     4.84573817 +1   -1.9394989 +1   -3.3478007 +1
  B     5.53509226 +1    1.9243417 +1   -3.3513581 +1
 As     7.58438042 +1    1.9229819 +1   -3.3538455 +1
  B     5.52802088 +1   -0.9751933 +1   -5.0228459 +1
 As     7.57643436 +1   -0.9763218 +1   -5.0256719 +1
  B     8.26624160 +1    2.8873121 +1   -5.0292546 +1
 As    10.31500461 +1    2.8867844 +1   -5.0326027 +1
  B     2.80954901 +1    0.9658419 +1    1.6750827 +1
 As     4.85829130 +1    0.9636490 +1    1.6722207 +1
  B     5.54755702 +1    4.8272015 +1    1.6691698 +1
 As     7.59706873 +1    4.8266051 +1    1.6656214 +1
  B     2.80190247 +1   -1.9363553 +1    0.0035030 +1
 As     4.85126929 +1   -1.9367559 +1    0.0003908 +1
  B     5.53987245 +1    1.9264390 +1   -0.0032816 +1
 As     7.58947117 +1    1.9250353 +1   -0.0058134 +1
  B     5.53312129 +1   -0.9728773 +1   -1.6756559 +1
 As     7.58163208 +1   -0.9749429 +1   -1.6781028 +1
  B     8.27137491 +1    2.8886431 +1   -1.6814669 +1
 As    10.32050883 +1    2.8882236 +1   -1.6844604 +1
  B     5.52441255 +1   -3.8742535 +1   -3.3461310 +1
 As     7.57349407 +1   -3.8739660 +1   -3.3494452 +1
  B     8.26251662 +1   -0.0113478 +1   -3.3527280 +1
 As    10.31172479 +1   -0.0121724 +1   -3.3552727 +1
  B     2.80577781 +1   -1.9328273 +1    3.3516447 +1
 As     4.85512856 +1   -1.9334252 +1    3.3485020 +1
  B     5.54329558 +1    1.9292071 +1    3.3449326 +1
 As     7.59295933 +1    1.9275792 +1    3.3418525 +1
  B     5.53843342 +1   -0.9700146 +1    1.6733265 +1
 As     7.58670507 +1   -0.9724422 +1    1.6696581 +1
  B     8.27635048 +1    2.8910925 +1    1.6672616 +1
 As    10.32543592 +1    2.8910023 +1    1.6630863 +1
  B     5.53000054 +1   -3.8718206 +1    0.0013683 +1
 As     7.57916761 +1   -3.8724151 +1   -0.0026140 +1
  B     8.26789147 +1   -0.0098528 +1   -0.0052960 +1
 As    10.31705773 +1   -0.0111583 +1   -0.0085698 +1
  B     8.26099791 +1   -2.9076324 +1   -1.6763643 +1
 As    10.30900008 +1   -2.9093074 +1   -1.6795620 +1
  B    10.99904228 +1    0.9533186 +1   -1.6820756 +1
 As    13.04768463 +1    0.9537320 +1   -1.6867466 +1
  B     5.54199805 +1   -0.9663023 +1    5.0210704 +1
 As     7.59007642 +1   -0.9691856 +1    5.0169004 +1
  B     8.27914023 +1    2.8941031 +1    5.0138394 +1
 As    10.32839288 +1    2.8942392 +1    5.0096824 +1
  B     5.53437016 +1   -3.8679164 +1    3.3484687 +1
 As     7.58308875 +1   -3.8691225 +1    3.3439777 +1
  B     8.27194348 +1   -0.0071509 +1    3.3418198 +1
 As    10.32089370 +1   -0.0071782 +1    3.3379822 +1
  B     8.26725878 +1   -2.9056107 +1    1.6681546 +1
 As    10.31439011 +1   -2.9069852 +1    1.6665776 +1
  B    11.00417985 +1    0.9550390 +1    1.6621171 +1
 As    13.05243225 +1    0.9564332 +1    1.6596126 +1
  B     8.25800543 +1   -5.8063374 +1   -0.0019357 +1
 As    10.30586827 +1   -5.8069970 +1   -0.0046443 +1
  B    10.99668440 +1   -1.9454254 +1   -0.0086929 +1
 As    13.04421267 +1   -1.9449218 +1   -0.0108667 +1
 Tv     5.47718466 +1    7.7273548 +1   -0.0137213 +1 
 Tv     5.44625078 +1   -3.8751682 +1   -6.7002980 +1 
 Tv     5.46430884 +1   -3.8649926 +1    6.6905836 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(4,4,4) BCC GNORM=4 OPT PM6-D3H4 THREADS=1
 Boron arsenide (BAs)-Sphalerite (PM6-D3H4)

  B    -4.64331149 +1    3.7426646 +1    4.3160539 +1
 As     3.58359812 +1    1.8522236 +1    2.6436570 +1
  B    -2.95089408 +1    5.7305649 +1    2.9645576 +1
 As    -3.61162318 +1   13.5471313 +1    0.8931124 +1
  B    -4.39870042 +1    5.3408000 +1    4.1633852 +1
 As     2.72292739 +1   -2.6827546 +1   -0.1790492 +1
  B     5.85149866 +1   14.2794947 +1    0.3451972 +1
 As    11.44625107 +1    2.3774626 +1   -3.2558195 +1
  B     6.05533756 +1   -0.4860630 +1   -3.9069814 +1
 As     2.02191922 +1   -4.5710641 +1    0.3362448 +1
  B     6.28360072 +1    5.2396783 +1   -2.4342098 +1
 As    11.65818447 +1    1.9319248 +1   -5.2890199 +1
  B     4.21149617 +1   -1.2471644 +1   -5.8092814 +1
 As    16.28705176 +1   -1.1794738 +1   -6.0117181 +1
  B    16.65146182 +1    7.6255847 +1   -5.6519772 +1
 As    12.71141469 +1   -0.0751460 +1   -6.1052215 +1
  B    -3.77419124 +1    4.3222845 +1    2.8026945 +1
 As     2.69879990 +1    0.9846639 +1    0.8582805 +1
  B    -4.01033378 +1    6.8935626 +1    2.5763811 +1
 As    14.05493785 +1   17.2409481 +1    2.1844098 +1
  B    -5.37147879 +1   -3.3161308 +1    1.2720211 +1
 As     1.96405614 +1   -1.2264192 +1    1.5881713 +1
  B     6.39940420 +1    2.1394792 +1   -2.3833339 +1
 As    11.58997742 +1    3.7379110 +1    0.3788096 +1
  B     5.82980667 +1    2.4861230 +1   -3.9256995 +1
 As    15.99980669 +1   -4.2263409 +1   -3.8563829 +1
  B     6.22629376 +1    3.5833804 +1   -2.8751740 +1
 As    11.89406655 +1    0.7523199 +1   -1.5878710 +1
  B     6.72753036 +1   -9.4260006 +1   -0.4712668 +1
 As    14.63440593 +1   -3.0055142 +1   -5.3945001 +1
  B     5.47046016 +1    1.2988845 +1   -4.8748924 +1
 As    12.76977755 +1   -1.7624402 +1   -4.3499342 +1
  B    -2.65380690 +1   -2.6372164 +1    6.4260544 +1
 As     0.73032675 +1   -4.9077357 +1    2.4108563 +1
  B    10.42536592 +1   -4.4559337 +1    3.6069745 +1
 As     5.80356663 +1    8.2716051 +1    4.9508558 +1
  B    11.65405408 +1   -5.7507180 +1    4.5888871 +1
 As     3.68988671 +1   -1.9986167 +1    3.1322727 +1
  B     6.57703927 +1   14.4625060 +1    1.5615556 +1
 As    12.82987922 +1    2.0090774 +1    0.2396643 +1
  B     8.56010572 +1  -11.3278676 +1    0.6938939 +1
 As     2.11840550 +1   -3.9034753 +1    4.1868598 +1
  B     6.15632922 +1    0.8960868 +1   -3.2981293 +1
 As    13.77429632 +1   -0.5973662 +1   -2.4438003 +1
  B     7.32940529 +1  -10.8332063 +1   -0.8049857 +1
 As    14.99489753 +1   -6.3180887 +1   -3.0685342 +1
  B    19.75169727 +1    4.2818374 +1   -2.1620821 +1
 As    14.98019935 +1    0.8064101 +1   -5.8617750 +1
  B    10.00219566 +1   -3.9077818 +1    5.0444487 +1
 As     8.00324396 +1    7.8928333 +1    5.7142848 +1
  B     9.49141760 +1   11.8916273 +1    5.2723070 +1
 As    11.27499796 +1    6.1575278 +1    3.5739342 +1
  B     9.69812740 +1  -12.2697249 +1    1.3182824 +1
 As     2.21230387 +1   -6.2750884 +1    3.7293841 +1
  B    11.09152077 +1   -7.5555330 +1    2.3414463 +1
 As     8.81231393 +1    6.3120553 +1    4.0133005 +1
  B    10.55105729 +1   -5.7649888 +1    2.8972113 +1
 As    14.84155513 +1   -3.8334643 +1   -0.1583005 +1
  B    10.05002817 +1   -6.6174902 +1    1.7344054 +1
 As    17.68327659 +1   -1.2842119 +1   -1.9450952 +1
  B     7.56445416 +1  -10.0460462 +1    0.7163729 +1
 As    14.29351553 +1   -5.7298688 +1   -0.8356301 +1
  B    11.35127843 +1   -7.0285278 +1    3.6666005 +1
 As    15.59101374 +1   -2.5117177 +1   -2.0799376 +1
 Tv    10.50888006 +1   17.0469260 +1   -2.2353909 +1 
 Tv     9.23432551 +1   -6.8498635 +1   -8.3409675 +1 
 Tv    15.79699470 +1   -8.5458828 +1    1.4311806 +1