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Unit Cell Parameters: a b c alpha beta gamma Volume Density X-Ray: 6.26 3.81 3.81 120.00 90.00 90.00 78.7 3.884 PM6: 5.83 4.02 4.02 119.09 91.61 88.32 82.4 3.708
X-Ray Structure |
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X-Ray data set: MERS=(1,2,2) 1SCF GRADIENTS MagnesiumDibromide_(MgBr2) h=-125.3 hr=crc05 Mg 0.00000000 +1 0.0000000 +1 0.0000000 +1 0.0000 Br 1.90500000 +1 -1.1000000 +1 1.5650000 +1 0.0000 Br -1.90500000 +1 1.1000000 +1 -1.5650010 +1 0.0000 Mg -1.90500000 +1 3.3000000 +1 0.0000000 +1 0.0000 Br 0.00000000 +1 2.2000000 +1 1.5650000 +1 0.0000 Br -3.81000000 +1 4.4000000 +1 -1.5650010 +1 0.0000 Mg 3.81000000 +1 0.0000000 +1 0.0000000 +1 0.0000 Br 5.71500000 +1 -1.1000000 +1 1.5650000 +1 0.0000 Br 1.90500000 +1 1.1000000 +1 -1.5650010 +1 0.0000 Mg 1.90500000 +1 3.3000000 +1 0.0000000 +1 0.0000 Br 3.81000000 +1 2.2000000 +1 1.5650000 +1 0.0000 Br 0.00000000 +1 4.4000000 +1 -1.5650010 +1 0.0000 Tv 0.00000000 +1 0.0000000 +1 -6.2600000 +1 Tv -3.81000000 +1 6.6000000 +1 0.0000000 +1 Tv 7.62000000 +1 0.0000000 +1 0.0000000 +1
Optimized PM6 data set: MERS=(1,2,2) GNORM=5 MagnesiumDibromide_(MgBr2) h=-125.3 hr=crc05 Mg -0.07520489 +1 -0.0999637 +1 0.0023134 +1 0.0000 Br 1.88338283 +1 -1.2425724 +1 1.4439088 +1 0.0000 Br -2.02566531 +1 1.0452888 +1 -1.4441900 +1 0.0000 Mg -2.02436607 +1 3.3972047 +1 -0.1195672 +1 0.0000 Br -0.07197160 +1 2.2493866 +1 1.3319420 +1 0.0000 Br -3.98266102 +1 4.5388536 +1 -1.5482471 +1 0.0000 Mg 3.92919226 +1 -0.0970613 +1 0.1193627 +1 0.0000 Br 5.88784966 +1 -1.2388739 +1 1.5483995 +1 0.0000 Br 1.97682053 +1 1.0506230 +1 -1.3320549 +1 0.0000 Mg 1.98020595 +1 3.3999472 +1 -0.0026401 +1 0.0000 Br 3.93025334 +1 2.2544075 +1 1.4443680 +1 0.0000 Br 0.02185929 +1 4.5429630 +1 -1.4440380 +1 0.0000 Tv 0.02297825 +1 0.0040568 +1 -5.8332917 +1 Tv -3.92844393 +1 7.0220381 +1 -0.2464929 +1 Tv 8.03720682 +1 0.0236553 +1 0.2577514 +1