Time stamp: Thu Mar 11 08:55:57 2021
Strontium (Sr) fcc (ICSD 44721)
1298 Strontium (Sr) fcc (ICSD 44721)
(Previous) Strontianite (SrCO3)
(Back) Elements:
Sr 1
(Z = 32)
(Periodic Table)
(Next) Strontium fluoride (SrF2)
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