opti prop conp title alumina test file end cell 4.7602 4.7602 12.9933 90.000000 90.000000 120.0 frac Al core 0.000000 0.000000 0.352160 Al shel 0.000000 0.000000 0.352160 O core 0.306240 0.000000 0.250000 O shel 0.306240 0.000000 0.250000 space 167 species Al core 0.043 Al shel 2.957 O core 0.513 O shel -2.513 buckingham Al shel O shel 2409.505 0.2649 0.00 0.0 10.0 O shel O shel 25.410 0.6937 32.32 0.0 12.0 spring Al 403.98 O 20.53 output xr example1 output marvin example1.mvn fit conp simul opti cell 4.914730 4.914730 5.406570 90.000000 90.000000 120.0 fractional Si core 0.468200 0.000000 0.333333 4.000000 O core 0.413100 0.266100 0.213100 0.869020 O shel 0.431813 0.264902 0.204106 -2.869020 space 152 general 0 6 grad Si core O shel 1283.037674 0.320500 10.660000 0.0 8.0 1 0 0 buck O shel O shel 22764.0 0.149 27.88 0.0000 8.0000 0 0 0 spring O 74.92 0 three Si core O shel O shel 2.097240 109.470000 1.8000 1.8000 3.2000 0 0 dump example2.res