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Unit Cell Parameters: a b c alpha beta gamma Volume Density
X-Ray: 12.87 4.54 5.25 86.17 90.00 90.00 306.1 4.293
PM6: 14.00 5.43 5.06 89.78 85.76 81.77 379.7 3.460
X-Ray PM6
X-Ray data set: MERS=(1,2,2) 1SCF Claudetite (As2O3) h= hr=NIST As 0.00000000 +1 0.0000000 +1 0.0000000 +1 0.0000 As -2.00400000 +1 5.8430000 +1 0.2130000 +1 0.0000 O -1.55500000 +1 4.1440000 +1 0.3170000 +1 0.0000 O -0.70700000 +1 6.5900000 +1 0.9960000 +1 0.0000 O -3.18100000 +1 2.4710000 +1 -1.2690000 +1 0.0000 As -0.09200000 +1 6.4350000 +1 2.6270000 +1 0.0000 O -4.21000000 +1 3.3720000 +1 0.7700000 +1 0.0000 O -1.43400000 +1 5.6890000 +1 -1.4950000 +1 0.0000 As -2.56500000 +1 2.6260000 +1 0.3620000 +1 0.0000 As -4.47800000 +1 3.2180000 +1 -2.0520000 +1 0.0000 O 0.91900000 +1 4.9170000 +1 2.5820000 +1 0.0000 As 2.47300000 +1 -3.8090000 +1 2.2650000 +1 0.0000 As 1.91200000 +1 -0.5920000 +1 2.4140000 +1 0.0000 O 1.46200000 +1 -2.2910000 +1 2.3100000 +1 0.0000 O 0.61500000 +1 0.1550000 +1 1.6310000 +1 0.0000 O -1.85800000 +1 -3.9640000 +1 -0.6340000 +1 0.0000 O -1.13200000 +1 -3.0630000 +1 1.8570000 +1 0.0000 O 1.64400000 +1 -0.7460000 +1 -0.4080000 +1 0.0000 As -0.56100000 +1 -3.2170000 +1 0.1490000 +1 0.0000 O -1.01100000 +1 -1.5180000 +1 0.0450000 +1 0.0000 As 0.30300000 +1 0.0000000 +1 -4.5300000 +1 0.0000 As -1.70100000 +1 5.8430000 +1 -4.3170000 +1 0.0000 O -1.25200000 +1 4.1440000 +1 -4.2130000 +1 0.0000 O -0.40400000 +1 6.5900000 +1 -3.5340000 +1 0.0000 O -2.87800000 +1 2.4710000 +1 -5.7990000 +1 0.0000 As 0.21100000 +1 6.4350000 +1 -1.9030000 +1 0.0000 O -3.90700000 +1 3.3720000 +1 -3.7600000 +1 0.0000 O -1.13100000 +1 5.6890000 +1 -6.0250000 +1 0.0000 As -2.26200000 +1 2.6260000 +1 -4.1680000 +1 0.0000 As -4.17500000 +1 3.2180000 +1 -6.5820000 +1 0.0000 O 1.22200000 +1 4.9170000 +1 -1.9480000 +1 0.0000 As 2.77600000 +1 -3.8090000 +1 -2.2650000 +1 0.0000 As 2.21500000 +1 -0.5920000 +1 -2.1160000 +1 0.0000 O 1.76500000 +1 -2.2910000 +1 -2.2200000 +1 0.0000 O 0.91800000 +1 0.1550000 +1 -2.8990000 +1 0.0000 O -1.55500000 +1 -3.9640000 +1 -5.1640000 +1 0.0000 O -0.82900000 +1 -3.0630000 +1 -2.6730000 +1 0.0000 O 1.94700000 +1 -0.7460000 +1 -4.9380000 +1 0.0000 As -0.25800000 +1 -3.2170000 +1 -4.3810000 +1 0.0000 O -0.70800000 +1 -1.5180000 +1 -4.4850000 +1 0.0000 As 5.25000000 +1 0.0000000 +1 0.0000000 +1 0.0000 As 3.24600000 +1 5.8430000 +1 0.2130000 +1 0.0000 O 3.69500000 +1 4.1440000 +1 0.3170000 +1 0.0000 O 4.54300000 +1 6.5900000 +1 0.9960000 +1 0.0000 O 2.06900000 +1 2.4710000 +1 -1.2690000 +1 0.0000 As 5.15800000 +1 6.4350000 +1 2.6270000 +1 0.0000 O 1.04000000 +1 3.3720000 +1 0.7700000 +1 0.0000 O 3.81600000 +1 5.6890000 +1 -1.4950000 +1 0.0000 As 2.68500000 +1 2.6260000 +1 0.3620000 +1 0.0000 As 0.77200000 +1 3.2180000 +1 -2.0520000 +1 0.0000 O 6.16900000 +1 4.9170000 +1 2.5820000 +1 0.0000 As 7.72300000 +1 -3.8090000 +1 2.2650000 +1 0.0000 As 7.16200000 +1 -0.5920000 +1 2.4140000 +1 0.0000 O 6.71200000 +1 -2.2910000 +1 2.3100000 +1 0.0000 O 5.86500000 +1 0.1550000 +1 1.6310000 +1 0.0000 O 3.39200000 +1 -3.9640000 +1 -0.6340000 +1 0.0000 O 4.11800000 +1 -3.0630000 +1 1.8570000 +1 0.0000 O 6.89400000 +1 -0.7460000 +1 -0.4080000 +1 0.0000 As 4.68900000 +1 -3.2170000 +1 0.1490000 +1 0.0000 O 4.23900000 +1 -1.5180000 +1 0.0450000 +1 0.0000 As 5.55300000 +1 0.0000000 +1 -4.5300000 +1 0.0000 As 3.54900000 +1 5.8430000 +1 -4.3170000 +1 0.0000 O 3.99800000 +1 4.1440000 +1 -4.2130000 +1 0.0000 O 4.84600000 +1 6.5900000 +1 -3.5340000 +1 0.0000 O 2.37200000 +1 2.4710000 +1 -5.7990000 +1 0.0000 As 5.46100000 +1 6.4350000 +1 -1.9030000 +1 0.0000 O 1.34300000 +1 3.3720000 +1 -3.7600000 +1 0.0000 O 4.11900000 +1 5.6890000 +1 -6.0250000 +1 0.0000 As 2.98800000 +1 2.6260000 +1 -4.1680000 +1 0.0000 As 1.07500000 +1 3.2180000 +1 -6.5820000 +1 0.0000 O 6.47200000 +1 4.9170000 +1 -1.9480000 +1 0.0000 As 8.02600000 +1 -3.8090000 +1 -2.2650000 +1 0.0000 As 7.46500000 +1 -0.5920000 +1 -2.1160000 +1 0.0000 O 7.01500000 +1 -2.2910000 +1 -2.2200000 +1 0.0000 O 6.16800000 +1 0.1550000 +1 -2.8990000 +1 0.0000 O 3.69500000 +1 -3.9640000 +1 -5.1640000 +1 0.0000 O 4.42100000 +1 -3.0630000 +1 -2.6730000 +1 0.0000 O 7.19700000 +1 -0.7460000 +1 -4.9380000 +1 0.0000 As 4.99200000 +1 -3.2170000 +1 -4.3810000 +1 0.0000 O 4.54200000 +1 -1.5180000 +1 -4.4850000 +1 0.0000 Tv 0.00000000 +1 -12.8700000 +1 0.0000000 +1 Tv 0.60600000 +1 0.0000000 +1 -9.0600000 +1 Tv 10.50000000 +1 0.0000000 +1 0.0000000 +1
Optimized PM6 data set: MERS=(1,2,2) GNORM=5 Claudetite (As2O3) h= hr=NIST As -0.38495329 +1 -0.5934096 +1 0.7547235 +1 0.0000 As -1.67489860 +1 6.3705595 +1 0.2863265 +1 0.0000 O -1.64264043 +1 4.6093791 +1 0.2921496 +1 0.0000 O -0.69612529 +1 6.7793933 +1 1.6971615 +1 0.0000 O -2.97555722 +1 2.5891193 +1 -1.0286739 +1 0.0000 As 0.40358087 +1 6.5943800 +1 3.0653118 +1 0.0000 O -2.94461822 +1 2.5615132 +1 1.6822527 +1 0.0000 O -0.55985736 +1 6.7628677 +1 -1.0253271 +1 0.0000 As -1.87409445 +1 2.8745608 +1 0.3193880 +1 0.0000 As -3.96823709 +1 2.8874203 +1 -2.4528065 +1 0.0000 O 0.85401886 +1 4.8996538 +1 3.0629889 +1 0.0000 As 2.30940862 +1 -4.0674897 +1 3.4862535 +1 0.0000 As 1.71984547 +1 -0.6140983 +1 3.5177939 +1 0.0000 O 1.91520784 +1 -2.3616086 +1 3.5372191 +1 0.0000 O 0.65727829 +1 -0.2894554 +1 2.1430518 +1 0.0000 O -1.53647536 +1 -4.5076836 +1 -0.5150983 +1 0.0000 O -1.53371191 +1 -4.5808607 +1 2.1942108 +1 0.0000 O 0.68700124 +1 -0.3112263 +1 -0.6122823 +1 0.0000 As -0.50246527 +1 -4.0884959 +1 0.8512406 +1 0.0000 O -0.58714205 +1 -2.3298335 +1 0.8180506 +1 0.0000 As -0.29178855 +1 -0.5522521 +1 -4.6467194 +1 0.0000 As -1.63413792 +1 6.3581223 +1 -5.1284908 +1 0.0000 O -1.49747177 +1 4.6027797 +1 -5.1241411 +1 0.0000 O -0.63791151 +1 6.8013781 +1 -3.7406938 +1 0.0000 O -2.84346055 +1 2.6583508 +1 -6.4674993 +1 0.0000 As 0.52001959 +1 6.6491760 +1 -2.4157667 +1 0.0000 O -2.77131928 +1 2.5736867 +1 -3.7171531 +1 0.0000 O -0.58317924 +1 6.8235297 +1 -6.4671164 +1 0.0000 As -1.74195948 +1 2.8730836 +1 -5.1089546 +1 0.0000 As -3.89421741 +1 2.9625583 +1 -7.8496600 +1 0.0000 O 1.00390876 +1 4.9678018 +1 -2.4792262 +1 0.0000 As 2.47090473 +1 -4.0180502 +1 -1.9988531 +1 0.0000 As 1.85113013 +1 -0.5651313 +1 -1.9166974 +1 0.0000 O 2.07794305 +1 -2.3094223 +1 -1.9620482 +1 0.0000 O 0.79116436 +1 -0.2481018 +1 -3.2907106 +1 0.0000 O -1.48730276 +1 -4.4523587 +1 -5.9626094 +1 0.0000 O -1.37877739 +1 -4.5289870 +1 -3.2482747 +1 0.0000 O 0.75146132 +1 -0.2136186 +1 -6.0253724 +1 0.0000 As -0.39588854 +1 -4.0524397 +1 -4.6357007 +1 0.0000 O -0.45580084 +1 -2.2947185 +1 -4.6553620 +1 0.0000 As 4.74751663 +1 -0.3369360 +1 0.7108781 +1 0.0000 As 3.43375312 +1 6.7027347 +1 0.2133063 +1 0.0000 O 3.39311497 +1 4.9496214 +1 0.2428656 +1 0.0000 O 4.50075341 +1 7.0520139 +1 1.5779699 +1 0.0000 O 2.21125809 +1 2.8707685 +1 -1.0902248 +1 0.0000 As 5.51900120 +1 6.8244903 +1 3.0020784 +1 0.0000 O 2.19286222 +1 2.8858463 +1 1.6467039 +1 0.0000 O 4.49834289 +1 7.0791226 +1 -1.1446028 +1 0.0000 As 3.26252563 +1 3.2066765 +1 0.2849252 +1 0.0000 As 1.18555634 +1 3.2157343 +1 -2.4841241 +1 0.0000 O 5.86550032 +1 5.1073061 +1 3.0800433 +1 0.0000 As 7.39538799 +1 -3.9094481 +1 3.6189606 +1 0.0000 As 6.89250609 +1 -0.4555122 +1 3.4522561 +1 0.0000 O 6.98408713 +1 -2.2109988 +1 3.5315640 +1 0.0000 O 5.85104101 +1 -0.1131134 +1 2.0685133 +1 0.0000 O 3.55035566 +1 -4.2383589 +1 -0.6182989 +1 0.0000 O 3.39644892 +1 -4.2256200 +1 2.1033263 +1 0.0000 O 5.78071925 +1 -0.1021636 +1 -0.6937189 +1 0.0000 As 4.51446336 +1 -3.8176086 +1 0.7997037 +1 0.0000 O 4.44631441 +1 -2.0584861 +1 0.7607509 +1 0.0000 As 4.88906274 +1 -0.2960050 +1 -4.7120013 +1 0.0000 As 3.48720857 +1 6.6825979 +1 -5.1973932 +1 0.0000 O 3.56397081 +1 4.9298468 +1 -5.1765072 +1 0.0000 O 4.58035942 +1 7.0631211 +1 -3.8621118 +1 0.0000 O 2.36726427 +1 2.9069402 +1 -6.5306485 +1 0.0000 As 5.64419171 +1 6.8510019 +1 -2.4692151 +1 0.0000 O 2.37354791 +1 2.8942412 +1 -3.7549884 +1 0.0000 O 4.48507504 +1 7.1473278 +1 -6.5775041 +1 0.0000 As 3.41550581 +1 3.1911642 +1 -5.1420283 +1 0.0000 As 1.26327382 +1 3.2626710 +1 -7.8633674 +1 0.0000 O 6.00291846 +1 5.1384461 +1 -2.4122448 +1 0.0000 As 7.54097339 +1 -3.8641207 +1 -1.8217155 +1 0.0000 As 6.98983558 +1 -0.4108809 +1 -1.9454526 +1 0.0000 O 7.13147484 +1 -2.1641123 +1 -1.8995207 +1 0.0000 O 6.00344323 +1 -0.0712485 +1 -3.3649012 +1 0.0000 O 3.62039738 +1 -4.2010244 +1 -6.0584023 +1 0.0000 O 3.60428132 +1 -4.1785934 +1 -3.3471479 +1 0.0000 O 5.93370666 +1 0.0074881 +1 -6.0971682 +1 0.0000 As 4.66955896 +1 -3.7852277 +1 -4.6989589 +1 0.0000 O 4.63638111 +1 -2.0268901 +1 -4.7293715 +1 0.0000 Tv 1.73949259 +1 -13.7302988 +1 -2.1101298 +1 Tv 0.16338291 +1 0.1038035 +1 -10.8665093 +1 Tv 10.10190480 +1 0.4990241 +1 0.1179685 +1