../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner 
O Ti
A7B4_aP22_2_7i_4i
a b/a c/a alpha beta gamma x1 y1 z1 x2 y2 z2 x3 y3 z3 x4 y4 z4 x5 y5 z5 x6 y6 z6 x7 y7 z7 x8 y8 z8 x9 y9 z9 x10 y10 z10 x11 y11 z11
standard
3
7.0437 0.87958033 1.5489161 104.9742 87.4446 109.1536 0.10262315 0.87069429 0.016130123 0.28574781 0.44340703 0.92274217 0.49696571 0.11056999 0.91153849 0.60276538 0.71077027 0.8357933 0.80018034 0.43333098 0.80453621 0.99740087 0.9876442 0.7494877 0.15260952 0.65821592 0.78977325 0.91563461 0.80414119 0.85833428 0.36330679 0.78590709 0.90970392 0.51992973 0.37126511 0.83704181 0.013981919 0.31780342 0.83624539
5.7461 1.2251788 1.2812864 62.3033 70.9042 75.3119 0.90340224 0.034960035 0.34880716 0.41597117 0.12371184 0.2351778 0.13882454 0.15872487 0.91225933 0.6610028 0.26367061 0.79503249 0.47467971 0.32615379 0.48660351 0.95353935 0.39749601 0.37741941 0.69120996 0.45740626 0.081402254 0.77631219 0.15540706 0.074817353 0.77713452 0.11300749 0.59309379 0.30021859 0.42989512 0.23317095 0.31250905 0.39769203 0.7346547
5.6586 1.195384 2.0951472 98.15 86.6621 105.5247 0.094947819 0.84670575 0.98661931 0.55806074 0.81859301 0.056346683 0.87276614 0.53819515 0.10615909 0.29595614 0.42879962 0.11819207 0.52752196 0.19846009 0.21827623 0.99576091 0.036123859 0.20964443 0.57235345 0.73970636 0.27799887 0.1920895 0.12191137 0.085429436 0.21043973 0.64207915 0.042745562 0.58934333 0.48141207 0.19559846 0.66361764 0.96425516 0.19853512
Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_TiO__SM_349577644423_000