32 Lattice="6.0 0.0 0.0 0.0 6.0 0.0 0.0 0.0 6.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=584495.4177776956 stress="-80169.6764325915 -1638.3303277085427 41656.23452584686 -1638.3303277085427 -8947.63896386958 9477.988441039406 41656.23452584686 9477.988441039406 -59954.02458725459" free_energy=584495.4177776956 pbc="F F F" Zr 0.50132497 0.20348717 0.05205134 -11.13362053 -15.12974931 -24.83701729 Zr 2.05449952 1.91647890 0.20181337 -4.02915269 -3.05379517 -28.47688336 Zr 0.97709489 0.59053580 1.48657273 5.25787513 -29.35062995 9.90390025 Nb 0.26444809 1.53698494 1.38013707 -10333.76573544 -25455.80954248 4171.99088981 Zr 2.97808239 0.25315308 0.31344307 -2.60216707 -27.97267186 -17.28877277 Nb 4.27195436 1.54968871 0.23871740 9979418.06578083 1360819.68084408 -9054725.70118359 Zr 4.47160329 0.47364536 1.53556835 19.45729855 -21.95123131 -8.10598055 Nb 3.07725896 1.38677691 1.32271227 -9979394.43649795 -1360820.56221132 9054712.48199560 Nb 0.19317870 2.82030213 0.11224178 -1142.91214903 20160.93476311 -19935.54808310 Zr 1.42007827 4.36056269 0.25834081 -5.37270247 19.59117654 -17.22195345 Nb 1.51995762 2.88271628 1.66982805 97519.13658041 220306.39117795 -391328.81078718 Nb 0.24990113 4.57980222 1.71384073 -731423.40684065 222239.68601713 -676756.72041782 Nb 2.70221467 3.12682130 0.21738530 1097.27279183 237.20436894 -1362.55968251 Zr 4.45584554 4.34602638 0.24413844 14.68956755 9.41730773 -14.46127322 Zr 4.51094974 2.87932620 1.76387751 20.05470124 -1.28837097 1.42215246 Zr 3.11372465 4.32439321 1.41392536 1.46423361 23.51807663 3.66291791 Nb 0.04064029 0.13178765 3.15697257 -1317171.15028650 -10207.56543286 -1367690.68541593 Nb 1.16134543 1.78036917 2.94463528 -94307.88347465 -291309.36844840 344958.53611619 Nb 1.20598147 0.14077545 4.36705064 1310372.40288212 6963.32230819 1370683.06392961 Zr 0.45715914 1.47177521 4.44172151 -39.61773040 -10.91739230 21.61694159 Nb 2.51863494 0.33267954 3.06779018 3107.02302667 -4229.01198971 -10888.89410949 Zr 4.50933051 0.98410260 2.98405222 17.95014043 3.58102401 17.62873634 Nb 4.03118883 0.40956992 4.49211149 1628783.34033787 -1055143.91018148 -145197.17543419 Nb 2.62574112 1.32003309 4.61741292 -1625064.77036057 1062454.85036033 153152.21059904 Nb 0.09566157 3.40615124 3.48874849 -441913.22207087 -259095.67156066 209181.44230100 Nb 1.46671585 4.21009635 2.83972334 1167329.60538653 110025.45543417 527617.70285654 Zr 1.51749603 2.40805848 4.41238205 14.16015888 26.40441256 26.14386699 Zr 0.04862833 4.57680574 4.05561489 -7.43993672 19.91253665 16.09835449 Nb 2.63636565 2.82458103 3.24020692 13076.71450706 3033.38596896 3391.76071580 Zr 4.40868443 4.12024927 3.08746709 20.66786264 15.39137207 -0.75196551 Zr 4.47876209 3.05087671 4.68033672 11.82102521 -5.80345100 14.78543019 Zr 3.01457879 4.35752750 4.12823668 -7.34143102 18.63950975 16.78725615