1053 Arsenic (As) (ICSD 16516) hexagonal

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    10.44   3.76   3.76 120.00  90.00  90.00    127.82  5.840           23.3 calc'd using PM7
                                       PM7:    10.34   3.94   3.94 120.04  90.32  89.64    138.81  5.377          -25.9 calc'd using PM7 (ref:     0.0)
                                       PM6:    10.12   3.81   3.80 120.07  90.18  89.97    126.78  5.888          -16.8 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(1,3,3) GNORM=4
 Arsenic (As) (ICSD 16516) hexagonal
 h=0 hr=element
 As    -0.07168592 +1  -0.66903324 +1   0.24284992 +1
 As    -4.71299454 +1  -0.16349706 +1  -0.63454748 +1
 As    -6.99799121 +1  -0.76253429 +1  -1.64976653 +1
 As    -1.26827265 +1  -1.79670836 +1  -1.69925074 +1
 As    -3.52484725 +1  -2.41377911 +1  -0.64951946 +1
 As     2.20913036 +1  -1.85178789 +1   0.21825302 +1
 As     0.00209335 +1  -0.66278801 +1   4.18003128 +1
 As    -4.64402034 +1  -0.16038478 +1   3.30465415 +1
 As    -6.93152831 +1  -0.76575242 +1   2.28907384 +1
 As    -1.20111533 +1  -1.80131745 +1   2.24644712 +1
 As    -3.45669769 +1  -2.41139342 +1   3.29032991 +1
 As     2.28046157 +1  -1.85257021 +1   4.16231299 +1
 As     0.06545534 +1  -0.65675001 +1   8.11931978 +1
 As    -4.57565559 +1  -0.15748754 +1   7.24220786 +1
 As    -6.85852479 +1  -0.75916777 +1   6.22675221 +1
 As    -1.13020155 +1  -1.79353490 +1   6.18212160 +1
 As    -3.38637929 +1  -2.40763647 +1   7.22847482 +1
 As     2.34805602 +1  -1.84735130 +1   8.09514057 +1
 As    -0.12987326 +1   2.73847769 +1  -1.72535566 +1
 As    -4.77486235 +1   3.24168838 +1  -2.60382662 +1
 As    -7.05765464 +1   2.64371565 +1  -3.61917194 +1
 As    -1.32401856 +1   1.60897225 +1  -3.66747303 +1
 As    -3.58080476 +1   0.99413188 +1  -2.62145773 +1
 As     2.15129911 +1   1.55367142 +1  -1.75009964 +1
 As    -0.05623276 +1   2.74210241 +1   2.21192735 +1
 As    -4.70267428 +1   3.24504114 +1   1.33437927 +1
 As    -6.98847781 +1   2.64049406 +1   0.31993626 +1
 As    -1.25753250 +1   1.60416923 +1   0.27690247 +1
 As    -3.51327897 +1   0.99505412 +1   1.31722042 +1
 As     2.22292006 +1   1.55329929 +1   2.19022680 +1
 As     0.00745165 +1   2.75075125 +1   6.15273788 +1
 As    -4.63510440 +1   3.24519284 +1   5.27222552 +1
 As    -6.91936315 +1   2.64593474 +1   4.25816113 +1
 As    -1.18596372 +1   1.61095944 +1   4.21445270 +1
 As    -3.44227843 +1   0.99743856 +1   5.25457942 +1
 As     2.28805543 +1   1.55776615 +1   6.12779913 +1
 As    -0.18728449 +1   6.14350562 +1  -3.69339946 +1
 As    -4.83235503 +1   6.64814687 +1  -4.57292304 +1
 As    -7.11568195 +1   6.04819253 +1  -5.58903079 +1
 As    -1.38411856 +1   5.01599726 +1  -5.63456018 +1
 As    -3.64208147 +1   4.39823674 +1  -4.59010517 +1
 As     2.09152288 +1   4.96036408 +1  -3.71898387 +1
 As    -0.11698258 +1   6.14833967 +1   0.24142224 +1
 As    -4.76002579 +1   6.64997930 +1  -0.63394209 +1
 As    -7.04578007 +1   6.04487298 +1  -1.64925146 +1
 As    -1.31852330 +1   5.01012895 +1  -1.69280647 +1
 As    -3.57314388 +1   4.39927530 +1  -0.65387687 +1
 As     2.16267276 +1   4.95899854 +1   0.22058211 +1
 As    -0.05181500 +1   6.15478398 +1   4.18179428 +1
 As    -4.69454935 +1   6.65123667 +1   3.30182700 +1
 As    -6.97776599 +1   6.05078868 +1   2.28771924 +1
 As    -1.24531637 +1   5.01536980 +1   2.24408610 +1
 As    -3.50218114 +1   4.40273008 +1   3.28512786 +1
 As     2.22950622 +1   4.96455006 +1   4.15789726 +1
 Tv    10.34290470 +1   0.04618518 +1  -0.10654437 +1 
 Tv     0.19580063 +1   0.00581418 +1  11.81687406 +1 
 Tv    -0.17252947 +1  10.21692196 +1  -5.91246682 +1 
 

  Optimized PM6 data set:
PM6 MERS=(1,3,3) GNORM=4
 Arsenic (As) (ICSD 16516) hexagonal

 As    -0.13530329 +1  -0.00336636 +1  -0.01121275 +1
 As    -4.61396689 +1  -0.01929027 +1  -0.01182857 +1
 As    -6.88748309 +1  -1.12008764 +1  -1.90517729 +1
 As    -1.23780284 +1  -1.11212538 +1  -1.90617393 +1
 As    -3.50273775 +1  -2.20729570 +1  -0.01851577 +1
 As     2.14575851 +1  -2.22094008 +1  -0.01474840 +1
 As    -0.13037501 +1  -0.01419424 +1   3.79744084 +1
 As    -4.60768885 +1  -0.02752470 +1   3.79554070 +1
 As    -6.88026184 +1  -1.12066886 +1   1.89598034 +1
 As    -1.22848801 +1  -1.10781747 +1   1.89201145 +1
 As    -3.49396092 +1  -2.21493909 +1   3.78896845 +1
 As     2.14945212 +1  -2.21336493 +1   3.78800590 +1
 As    -0.12533991 +1  -0.01646247 +1   7.60370789 +1
 As    -4.60073412 +1  -0.02691496 +1   7.59710717 +1
 As    -6.87556011 +1  -1.11828524 +1   5.70144823 +1
 As    -1.22369800 +1  -1.12086576 +1   5.70283808 +1
 As    -3.49001250 +1  -2.21619965 +1   7.59195863 +1
 As     2.15467021 +1  -2.21189658 +1   7.59476380 +1
 As    -0.15170055 +1   3.28500869 +1  -1.92348420 +1
 As    -4.62931909 +1   3.26870879 +1  -1.92642051 +1
 As    -6.90064171 +1   2.17232037 +1  -3.80784026 +1
 As    -1.25445374 +1   2.17831228 +1  -3.81728751 +1
 As    -3.51973625 +1   1.07979700 +1  -1.91808886 +1
 As     2.12924728 +1   1.07855075 +1  -1.91523869 +1
 As    -0.14668782 +1   3.27676041 +1   1.88921972 +1
 As    -4.62360395 +1   3.26241033 +1   1.88143102 +1
 As    -6.89231073 +1   2.17652716 +1  -0.00459339 +1
 As    -1.24499239 +1   2.18586292 +1  -0.01740763 +1
 As    -3.51194543 +1   1.07436644 +1   1.89162518 +1
 As     2.13572281 +1   1.07923184 +1   1.88373636 +1
 As    -0.14207240 +1   3.27477842 +1   5.69244829 +1
 As    -4.61578711 +1   3.26456570 +1   5.68401429 +1
 As    -6.88745455 +1   2.17298771 +1   3.79720717 +1
 As    -1.24149266 +1   2.17197672 +1   3.79211129 +1
 As    -3.50593175 +1   1.07493344 +1   5.69347912 +1
 As     2.14184536 +1   1.08055818 +1   5.68967302 +1
 As    -0.17039184 +1   6.57723478 +1  -3.82840835 +1
 As    -4.64347172 +1   6.56620975 +1  -3.82506517 +1
 As    -6.91565886 +1   5.45994593 +1  -5.71770224 +1
 As    -1.27286277 +1   5.46939642 +1  -5.72338843 +1
 As    -3.53713339 +1   4.37317243 +1  -3.83105730 +1
 As     2.11366142 +1   4.36930403 +1  -3.82350144 +1
 As    -0.16732528 +1   6.56639178 +1  -0.01594620 +1
 As    -4.63958965 +1   6.55540235 +1  -0.02088847 +1
 As    -6.91003275 +1   5.46749974 +1  -1.91265967 +1
 As    -1.26395914 +1   5.47375706 +1  -1.92296597 +1
 As    -3.53001655 +1   4.36524363 +1  -0.02308408 +1
 As     2.11926400 +1   4.37456950 +1  -0.02118947 +1
 As    -0.16000269 +1   6.56865128 +1   3.79023086 +1
 As    -4.63281681 +1   6.55799155 +1   3.78225215 +1
 As    -6.90687537 +1   5.46853589 +1   1.89266346 +1
 As    -1.25909359 +1   5.46465301 +1   1.89071650 +1
 As    -3.52401199 +1   4.36813110 +1   3.77933108 +1
 As     2.12399554 +1   4.36898190 +1   3.78274518 +1
 Tv    10.12297169 +1   0.00855422 +1  -0.01236167 +1 
 Tv     0.01938140 +1  -0.00518722 +1  11.41551391 +1 
 Tv    -0.05053316 +1   9.87611268 +1  -5.71253665 +1