Time stamp: Thu Mar 11 08:55:57 2021 Strontium (Sr) fcc (ICSD 44721)

1298 Strontium (Sr) fcc (ICSD 44721)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     6.08   6.08   6.08  90.00  90.00  90.00    224.31  2.595           38.2 calc'd using PM7
                                       PM7:     6.08   6.08   6.08  90.00  90.00  90.00    224.31  2.595           38.2 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     5.55   5.56   5.39  98.69  81.33  99.07    160.94  3.616          -65.5 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 04:24:55 Feb 24 2021 @ 22:57:36 ARC file Feb 27 2021 @ 07:27:06
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 RELSCF=10 SHIFT=80 MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Strontium (Sr) fcc (ICSD 44721)
 h=0 hr=element
 Sr     0.00000000 +1    0.0000000 +1    0.0000000 +1
 Sr    -4.29638100 +1    0.0000000 +1    0.0000000 +1
 Sr    -2.14819048 +1   -3.7207751 +1    0.0000000 +1
 Sr    -2.14819048 +1   -1.2402583 +1   -3.5079804 +1
 Sr     4.29638100 +1    2.4805168 +1   -3.5079804 +1
 Sr     0.00000000 +1    2.4805168 +1   -3.5079804 +1
 Sr     2.14819052 +1   -1.2402584 +1   -3.5079804 +1
 Sr     2.14819052 +1    1.2402584 +1   -7.0159608 +1
 Sr     4.29638100 +1   -2.4805168 +1    3.5079804 +1
 Sr     0.00000000 +1   -2.4805168 +1    3.5079804 +1
 Sr     2.14819052 +1   -6.2012919 +1    3.5079804 +1
 Sr     2.14819052 +1   -3.7207751 +1    0.0000000 +1
 Sr     8.59276200 +1    0.0000000 +1    0.0000000 +1
 Sr     4.29638100 +1    0.0000000 +1    0.0000000 +1
 Sr     6.44457152 +1   -3.7207751 +1    0.0000000 +1
 Sr     6.44457152 +1   -1.2402583 +1   -3.5079804 +1
 Sr    -0.00000002 +1    4.9610335 +1    3.5079804 +1
 Sr    -4.29638102 +1    4.9610335 +1    3.5079804 +1
 Sr    -2.14819050 +1    1.2402583 +1    3.5079804 +1
 Sr    -2.14819050 +1    3.7207751 +1    0.0000000 +1
 Sr     4.29638098 +1    7.4415502 +1    0.0000000 +1
 Sr    -0.00000002 +1    7.4415502 +1    0.0000000 +1
 Sr     2.14819050 +1    3.7207751 +1    0.0000000 +1
 Sr     2.14819050 +1    6.2012919 +1   -3.5079804 +1
 Sr     4.29638098 +1    2.4805167 +1    7.0159608 +1
 Sr    -0.00000002 +1    2.4805167 +1    7.0159608 +1
 Sr     2.14819050 +1   -1.2402584 +1    7.0159608 +1
 Sr     2.14819050 +1    1.2402584 +1    3.5079804 +1
 Sr     8.59276198 +1    4.9610335 +1    3.5079804 +1
 Sr     4.29638098 +1    4.9610335 +1    3.5079804 +1
 Sr     6.44457150 +1    1.2402583 +1    3.5079804 +1
 Sr     6.44457150 +1    3.7207751 +1    0.0000000 +1
 Tv     8.59276200 +1    4.9610335 +1   -7.0159608 +1 
 Tv     8.59276200 +1   -4.9610335 +1    7.0159608 +1 
 Tv    -0.00000003 +1    9.9220669 +1    7.0159608 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(2,2,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Strontium (Sr) fcc (ICSD 44721) (PM6-D3H4)

 Sr     0.34663707 +1    0.0702374 +1    0.2176887 +1
 Sr    -3.26265864 +1    0.0736452 +1    0.2158761 +1
 Sr    -1.45475226 +1   -3.6523624 +1    0.5074507 +1
 Sr    -1.46405401 +1   -0.9181901 +1   -2.6987720 +1
 Sr     3.94314223 +1    2.7987186 +1   -2.9942378 +1
 Sr     0.33601162 +1    2.7998592 +1   -2.9930603 +1
 Sr     2.14294037 +1   -0.9253141 +1   -2.6994768 +1
 Sr     2.13623508 +1    1.8347566 +1   -5.9119952 +1
 Sr     3.95391132 +1   -2.6815259 +1    3.4275212 +1
 Sr     0.35017066 +1   -2.6867188 +1    3.4283205 +1
 Sr     2.16015270 +1   -6.4119044 +1    3.7169105 +1
 Sr     2.15202156 +1   -3.6532093 +1    0.5086478 +1
 Sr     7.55776078 +1    0.0708119 +1    0.2153917 +1
 Sr     3.95298791 +1    0.0724405 +1    0.2151845 +1
 Sr     5.75703713 +1   -3.6541466 +1    0.5093077 +1
 Sr     5.75236768 +1   -0.9253508 +1   -2.7022218 +1
 Sr     0.34059633 +1    4.7620792 +1    2.8421280 +1
 Sr    -3.26321987 +1    4.7613179 +1    2.8429875 +1
 Sr    -1.45920817 +1    1.0349897 +1    3.1377013 +1
 Sr    -1.46288066 +1    3.7905732 +1   -0.0761877 +1
 Sr     3.94013862 +1    7.5184957 +1   -0.3678514 +1
 Sr     0.33184582 +1    7.5182514 +1   -0.3670909 +1
 Sr     2.14269631 +1    3.7928839 +1   -0.0779637 +1
 Sr     2.13541928 +1    6.5223674 +1   -3.2856307 +1
 Sr     3.95666880 +1    2.0271385 +1    6.0492186 +1
 Sr     0.34693740 +1    2.0330531 +1    6.0515272 +1
 Sr     2.15561047 +1   -1.6928084 +1    6.3450528 +1
 Sr     2.14614653 +1    1.0386346 +1    3.1334992 +1
 Sr     7.55566320 +1    4.7584482 +1    2.8427649 +1
 Sr     3.94954920 +1    4.7590434 +1    2.8431400 +1
 Sr     5.75813019 +1    1.0327800 +1    3.1338431 +1
 Sr     5.74912881 +1    3.7945471 +1   -0.0750578 +1
 Tv     7.19547427 +1    5.4944282 +1   -6.4214482 +1 
 Tv     7.22358445 +1   -5.4968404 +1    6.4200681 +1 
 Tv    -0.00359227 +1    9.4178003 +1    5.2451995 +1