Time stamp: Thu Mar 11 08:55:57 2021 Phosphorus, white (P) (ICSD 406793)

446 Phosphorus, white (P) (ICSD 406793)

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Unlike the other elements, the reference state of phosphorus is not the lowest energy allotrope black phosphorus.
This system, white phosphorus, consists of isolated tetrahedra of P4 molecules.
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     5.48  10.79  10.96  94.28  99.65 100.68    623.79  1.979            6.5 calc'd using PM7
                                       PM7:     5.95  11.75  12.22  92.41 102.53 102.66    809.74  1.524           -3.3 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     5.82  11.59  11.98  94.67 102.14 101.92    766.13  1.611            1.5 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 05:13:31 Feb 24 2021 @ 13:49:38 ARC file Feb 26 2021 @ 06:04:13
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Phosphorus white (P)
 h=0 hr=element
  P     0.52242027 +1    0.2909147 +1    0.2730445 +1
  P    -2.43373640 +1   -5.0834946 +1    0.2229161 +1
  P    -2.90430223 +1   -3.1480148 +1    1.3948537 +1
  P    -1.63276794 +1    1.1323429 +1    0.1734406 +1
  P    -0.75551846 +1   -4.0047343 +1    1.5086367 +1
  P    -0.86071007 +1    0.1989760 +1    2.1253257 +1
  P    -1.51432163 +1   -3.0839768 +1   -0.4550091 +1
  P    -2.63625316 +1    4.8777327 +1   -2.0175970 +1
  P    -9.19947330 +1   -3.2670376 +1   -1.6338299 +1
  P    -0.47502024 +1    4.1002192 +1   -2.1292850 +1
  P    -1.90772244 +1   -6.9812392 +1    3.8045823 +1
  P    -3.11497667 +1    4.5046470 +1    2.2857416 +1
  P    -0.22098671 +1   -5.9799168 +1    5.1040840 +1
  P    -6.65818141 +1   -4.7800602 +1    1.0590769 +1
  P     4.27448018 +1    1.9314812 +1    0.6312838 +1
  P     1.63451936 +1   -2.0502466 +1    4.3261597 +1
  P    -4.02023096 +1   -0.8245250 +1   -2.6452971 +1
  P    -6.32343999 +1    2.7780329 +1   -2.7614246 +1
  P    -5.52874281 +1   -1.1627700 +1   -0.9043266 +1
  P    -5.56293531 +1    2.6560242 +1   -0.5809049 +1
  P    -6.27810895 +1   -1.0402573 +1   -3.0884398 +1
  P     2.69231200 +1    0.0199217 +1    4.0268520 +1
  P    -5.08557769 +1   -2.8902140 +1   -2.3485562 +1
  P     0.03967867 +1    2.2126423 +1    1.4646253 +1
  P     1.45523820 +1   -1.0996660 +1   -5.4267480 +1
  P    -1.48961501 +1   -6.4626012 +1   -5.4946082 +1
  P    -1.97070208 +1   -4.5304790 +1   -4.3189069 +1
  P    -0.69711974 +1   -0.2501568 +1   -5.5278921 +1
  P     0.18055849 +1   -5.3800835 +1   -4.2018041 +1
  P     0.07206576 +1   -1.1785673 +1   -3.5729911 +1
  P    -0.57796665 +1   -4.4570593 +1   -6.1644285 +1
  P    -1.69578671 +1    3.4941913 +1   -7.7236606 +1
  P    -8.26137880 +1   -4.6402679 +1   -7.3397564 +1
  P     0.46491746 +1    2.7139927 +1   -7.8264431 +1
  P    -0.96725275 +1   -8.3492852 +1   -1.8969801 +1
  P    -2.17410127 +1    3.1055494 +1   -3.4174078 +1
  P     0.72414911 +1   -7.3516033 +1   -0.6016859 +1
  P    -5.72233664 +1   -6.1791784 +1   -4.6537636 +1
  P     5.21996713 +1    0.5200434 +1   -5.0783567 +1
  P     2.57638667 +1   -3.4285767 +1   -1.3809007 +1
  P    -3.07883376 +1   -2.2041475 +1   -8.3575451 +1
  P    -5.37634517 +1    1.3942493 +1   -8.4645188 +1
  P    -4.58407758 +1   -2.5425061 +1   -6.6139300 +1
  P    -4.62207823 +1    1.2725493 +1   -6.2819769 +1
  P    -5.33799413 +1   -2.4219165 +1   -8.7960712 +1
  P     3.64002686 +1   -1.3610977 +1   -1.6791093 +1
  P    -4.14305419 +1   -4.2703969 +1   -8.0577213 +1
  P     0.98168194 +1    0.8278536 +1   -4.2417736 +1
 Tv     1.88561944 +1   -2.7798386 +1  -11.4116207 +1 
 Tv     9.45702476 +1   -4.4822355 +1    5.3392147 +1 
 Tv     4.36200490 +1   11.3931777 +1    0.7086992 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(2,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Phosphorus, white (P) (ICSD 406793) (PM6-D3H4)

  P     0.34802934 +1    0.2669894 +1    0.2060993 +1
  P    -2.41479903 +1   -5.0818496 +1    0.1978555 +1
  P    -2.88393744 +1   -3.1634259 +1    1.2792307 +1
  P    -1.72687280 +1    1.1443701 +1    0.1435755 +1
  P    -0.81357010 +1   -4.0437659 +1    1.4119202 +1
  P    -0.97465546 +1    0.1783861 +1    2.0297942 +1
  P    -1.52630053 +1   -3.1415316 +1   -0.5208328 +1
  P    -2.70066128 +1    4.8565500 +1   -2.1051390 +1
  P    -9.04870554 +1   -3.1472267 +1   -1.6213041 +1
  P    -0.58338050 +1    4.0956751 +1   -2.1760136 +1
  P    -1.91662388 +1   -6.9713391 +1    3.7661963 +1
  P    -3.22683482 +1    4.4128552 +1    2.2022594 +1
  P    -0.24919766 +1   -6.0064133 +1    4.9458888 +1
  P    -6.53090719 +1   -4.7959376 +1    0.9417832 +1
  P     4.01060353 +1    1.8695115 +1    0.5882046 +1
  P     1.45501862 +1   -2.1193128 +1    4.2059640 +1
  P    -3.97699441 +1   -0.7764925 +1   -2.6747265 +1
  P    -6.31827878 +1    2.8419298 +1   -2.7462134 +1
  P    -5.43299786 +1   -1.1088196 +1   -0.9831983 +1
  P    -5.56764628 +1    2.7063936 +1   -0.6238002 +1
  P    -6.17741328 +1   -0.9784754 +1   -3.1078352 +1
  P     2.48891227 +1   -0.1285326 +1    3.9577350 +1
  P    -4.99741121 +1   -2.7749411 +1   -2.4311338 +1
  P    -0.10590035 +1    2.1453351 +1    1.3628441 +1
  P     1.36321551 +1   -1.1143806 +1   -5.3505031 +1
  P    -1.40113036 +1   -6.4241850 +1   -5.3769532 +1
  P    -1.85748152 +1   -4.5103460 +1   -4.2818411 +1
  P    -0.70604050 +1   -0.2291400 +1   -5.4615882 +1
  P     0.22087853 +1   -5.3774719 +1   -4.1982625 +1
  P     0.01723309 +1   -1.1507442 +1   -3.5419206 +1
  P    -0.54208139 +1   -4.4779849 +1   -6.1130051 +1
  P    -1.68947845 +1    3.5343751 +1   -7.6652299 +1
  P    -8.02631768 +1   -4.4685299 +1   -7.1892134 +1
  P     0.41311479 +1    2.7394966 +1   -7.7733599 +1
  P    -0.91558734 +1   -8.3406761 +1   -1.8710229 +1
  P    -2.18994542 +1    3.0882799 +1   -3.4037965 +1
  P     0.69336923 +1   -7.3281015 +1   -0.6505909 +1
  P    -5.51401954 +1   -6.1020711 +1   -4.6260664 +1
  P     5.02946611 +1    0.5361804 +1   -4.9672032 +1
  P     2.48147767 +1   -3.4919839 +1   -1.3858595 +1
  P    -2.96169987 +1   -2.1249378 +1   -8.2660346 +1
  P    -5.29686939 +1    1.5269277 +1   -8.3300756 +1
  P    -4.39601074 +1   -2.4470200 +1   -6.5536244 +1
  P    -4.54348237 +1    1.3559363 +1   -6.2114755 +1
  P    -5.16966065 +1   -2.2999858 +1   -8.6667897 +1
  P     3.48681595 +1   -1.4816634 +1   -1.5899479 +1
  P    -4.00095166 +1   -4.1125380 +1   -8.0134939 +1
  P     0.90403547 +1    0.7946272 +1   -4.2471789 +1
 Tv     1.99143411 +1   -2.6681043 +1  -11.1579362 +1 
 Tv     9.22483589 +1   -4.6404237 +1    5.2539150 +1 
 Tv     4.05688068 +1   11.2487655 +1    0.6631558 +1