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Unit Cell Parameters: a b c alpha beta gamma Volume Density
X-Ray: 6.88 4.14 4.14 120.00 90.00 90.00 102.1 4.523
PM6: 6.28 4.27 4.24 118.24 90.56 89.63 100.1 4.614
X-Ray PM6
X-Ray data set: MERS=(1,2,2) 1SCF GRADIENTS Magnesium Diiodide (MgI2) h=-87 hr=crc05 Mg 0.00000000 +1 0.0000000 +1 0.0000000 +1 0.0000 I 2.07000000 +1 -1.1950000 +1 1.7200000 +1 0.0000 I -2.07000000 +1 1.1950000 +1 -1.7200000 +1 0.0000 Mg -2.07000000 +1 3.5850000 +1 0.0000000 +1 0.0000 I 0.00000000 +1 2.3900000 +1 1.7200000 +1 0.0000 I -4.14000000 +1 4.7800000 +1 -1.7200000 +1 0.0000 Mg 4.14000000 +1 0.0000000 +1 0.0000000 +1 0.0000 I 6.21000000 +1 -1.1950000 +1 1.7200000 +1 0.0000 I 2.07000000 +1 1.1950000 +1 -1.7200000 +1 0.0000 Mg 2.07000000 +1 3.5850000 +1 0.0000000 +1 0.0000 I 4.14000000 +1 2.3900000 +1 1.7200000 +1 0.0000 I 0.00000000 +1 4.7800000 +1 -1.7200000 +1 0.0000 Tv 0.00000000 +1 0.0000000 +1 -6.8800000 +1 Tv -4.14000000 +1 7.1700000 +1 0.0000000 +1 Tv 8.28000000 +1 0.0000000 +1 0.0000000 +1
Optimized PM6 data set: MERS=(1,2,2) GNORM=5 Magnesium Diiodide (MgI2) h=-87 hr=crc05 Mg -0.01136463 +1 -0.0317618 +1 0.0083073 +1 0.0000 I 2.05926342 +1 -1.2366027 +1 1.6328955 +1 0.0000 I -2.08229525 +1 1.1588394 +1 -1.6355848 +1 0.0000 Mg -2.07816156 +1 3.5970880 +1 -0.0390452 +1 0.0000 I -0.01212448 +1 2.4048294 +1 1.6369670 +1 0.0000 I -4.15870838 +1 4.7955015 +1 -1.6140474 +1 0.0000 Mg 4.14775123 +1 -0.0120777 +1 0.0386889 +1 0.0000 I 6.22776039 +1 -1.2104197 +1 1.6143602 +1 0.0000 I 2.08203862 +1 1.1804481 +1 -1.6371679 +1 0.0000 Mg 2.08222940 +1 3.6172592 +1 -0.0085077 +1 0.0000 I 4.15293132 +1 2.4251857 +1 1.6357728 +1 0.0000 I 0.01067989 +1 4.8217106 +1 -1.6326386 +1 0.0000 Tv 0.01525905 +1 -0.0186936 +1 -6.2798229 +1 Tv -4.15300228 +1 7.4625379 +1 -0.0871882 +1 Tv 8.47171190 +1 0.1279599 +1 0.1029763 +1