16 Lattice="42.0 0.0 0.0 0.0 42.0 0.0 0.0 0.0 42.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.390292407999965 stress="-0.0007477885913272985 0.0002330024801079125 -0.0002780599330839747 0.0002330024801079125 -0.000859403997959152 0.00023298362845877268 -0.0002780599330839747 0.00023298362845877268 -0.0007961677313452516" free_energy=-34.390292407999965 pbc="F F F" Ti 20.94650740 21.13361991 20.83424595 -0.64019506 -0.17700405 -0.17731520 Ti 22.41049160 22.22286420 22.69084821 -5.55754425 7.14517365 -6.86717432 Ti 23.75205420 21.15488783 21.05988540 0.67646169 -4.00318074 -4.09113394 Ti 25.20245745 22.66431082 22.31425730 20.12694380 -17.96774617 16.37590951 Ti 20.95276062 24.07674214 20.97208116 -0.03325314 -0.67871060 -2.05393975 Ti 22.57745473 25.46097674 22.52073903 0.81246910 4.02425555 -1.40482723 Ti 24.21813893 23.76716069 21.19410236 -19.42051580 12.97178323 -23.36991591 Ti 25.33096497 25.38201197 22.20222773 5.63602085 6.60782440 2.77811874 Ti 20.74033518 20.96441771 23.93677310 -0.96139381 -1.13975934 1.39176208 Ti 22.34482969 23.00298089 25.67262312 0.04372943 -1.40956398 -0.02600518 Ti 23.72614529 21.02103145 23.77761356 6.07536513 -8.19793805 7.42465897 Ti 25.43433282 22.12487953 25.45398209 0.29413594 1.06491664 0.36109650 Ti 21.02724172 23.91154232 23.46725592 -5.21156505 1.44202091 4.88955891 Ti 22.47855519 25.67544234 25.36312902 0.08250551 0.21133188 -0.27151897 Ti 24.18725154 24.05260350 23.90698366 -3.05053258 -0.59997046 4.47874373 Ti 25.55532969 25.48545728 25.39667325 1.12736824 0.70656713 0.56198207