Time stamp: Sun Jul 12 08:52:02 2020 Vanadium (V) (ICSD 171003) bcc

823 Vanadium (V) (ICSD 171003) bcc

(Previous)    Titanium(iii,iv) oxide (Ti3O5) (ICSD 75193)
(Back)          Elements: V 1 (Z = 54)     (Periodic Table)
(Next)          bis(Acetylacetonato)-oxo-vanadium(iv) (ACACVO01)
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     9.08   9.08   9.08  90.00  90.00  90.00    749.64  6.093            2.9 calc'd using PM7
                                       PM7:     3.01   3.07   3.03  90.06  90.08  90.10     27.95  6.052            1.6 calc'd using PM7 (ref:     0.0)
                                  X-Ray                                             PM7                          
May 25 2020 @ 17:56:24
Calc'd on: Mar 28 2020 @ 14:42:14 Mar 07 2020 @ 12:45:54 ARC file
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 UHF MS=27 MERS=(3,3,3) GNORM=4
 Vanadium (V) (ICSD 171003) bcc
 h=0 hr=element
  V     0.01015102 +1    0.0360038 +1    0.0027808 +1
  V    -2.61242036 +1    0.0544017 +1    0.0185855 +1
  V     1.72309490 +1    2.4826571 +1    0.0145313 +1
  V    -0.88418152 +1    2.5039044 +1    0.0231141 +1
  V     3.47222149 +1    4.9364237 +1    0.0260208 +1
  V     0.85204999 +1    4.9336282 +1    0.0295705 +1
  V     1.76867317 +1   -1.2209253 +1   -2.1605037 +1
  V    -0.85475928 +1   -1.1964051 +1   -2.1659876 +1
  V     3.50082838 +1    1.2318238 +1   -2.1386033 +1
  V     0.89274034 +1    1.2480985 +1   -2.1385468 +1
  V     5.23245276 +1    3.6897734 +1   -2.1522225 +1
  V     2.60582381 +1    3.6994273 +1   -2.1391126 +1
  V     3.54091446 +1   -2.4771805 +1   -4.3293985 +1
  V     0.89671231 +1   -2.4486533 +1   -4.3231147 +1
  V     5.27912535 +1   -0.0358114 +1   -4.3418876 +1
  V     2.64386051 +1    0.0027760 +1   -4.3132749 +1
  V     7.02160276 +1    2.4293751 +1   -4.3140350 +1
  V     4.37062863 +1    2.4665967 +1   -4.3071235 +1
  V     1.73972400 +1   -1.2064749 +1    2.1477233 +1
  V    -0.88147169 +1   -1.1876197 +1    2.1689424 +1
  V     3.46752184 +1    1.2438315 +1    2.1392353 +1
  V     0.86208681 +1    1.2552855 +1    2.1573123 +1
  V     5.19973428 +1    3.6952115 +1    2.1644055 +1
  V     2.57949992 +1    3.7009813 +1    2.1739500 +1
  V     3.50234116 +1   -2.4622405 +1   -0.0381077 +1
  V     0.88527656 +1   -2.4402527 +1   -0.0094772 +1
  V     5.23695894 +1   -0.0148703 +1   -0.0200571 +1
  V     2.60899444 +1    0.0210002 +1   -0.0024418 +1
  V     6.98876611 +1    2.4361709 +1   -0.0094633 +1
  V     4.33706435 +1    2.4609923 +1    0.0062197 +1
  V     5.26878769 +1   -3.7104392 +1   -2.1961841 +1
  V     2.66340199 +1   -3.7058734 +1   -2.1844187 +1
  V     7.00316890 +1   -1.2504817 +1   -2.1886434 +1
  V     4.37705357 +1   -1.2333054 +1   -2.1821264 +1
  V     8.73577544 +1    1.1905512 +1   -2.1842554 +1
  V     6.13151215 +1    1.1974701 +1   -2.1686694 +1
  V     3.48139870 +1   -2.4540802 +1    4.2807493 +1
  V     0.83471164 +1   -2.4281479 +1    4.2934656 +1
  V     5.22311601 +1   -0.0164500 +1    4.3010874 +1
  V     2.58506389 +1    0.0229085 +1    4.2972408 +1
  V     6.95564047 +1    2.4474080 +1    4.2918237 +1
  V     4.30640266 +1    2.4805189 +1    4.3052818 +1
  V     5.24202390 +1   -3.7106561 +1    2.1216458 +1
  V     2.63661315 +1   -3.6910760 +1    2.1189355 +1
  V     6.96686707 +1   -1.2413881 +1    2.1182614 +1
  V     4.34347522 +1   -1.2282392 +1    2.1267873 +1
  V     8.71092720 +1    1.2068242 +1    2.1291599 +1
  V     6.09752505 +1    1.2089515 +1    2.1381876 +1
  V     7.00513446 +1   -4.9569969 +1   -0.0602725 +1
  V     4.37632932 +1   -4.9374297 +1   -0.0434329 +1
  V     8.75029977 +1   -2.5067920 +1   -0.0474538 +1
  V     6.13134672 +1   -2.4875622 +1   -0.0338158 +1
  V    10.47016691 +1   -0.0417701 +1   -0.0403386 +1
  V     7.85307179 +1   -0.0254254 +1   -0.0325747 +1
 Tv     5.21229261 +1    7.3644764 +1    0.0225931 +1 
 Tv     5.30553518 +1   -3.7542538 +1   -6.5103492 +1 
 Tv     5.23004465 +1   -3.7369528 +1    6.4315333 +1