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=3145588.284062984 stress="-10031271.34755773 2497169.1307035577 -1898815.7932611164 2497169.1307035577 -13643551.166805776 4361284.437398983 -1898815.7932611164 4361284.437398983 -14342362.714615833" pbc="F F F" Th -0.04703039 0.14749439 0.27293065 -481147.91679906 -930416.26509795 -897604.95875536 Th 1.79868438 1.31568468 0.15895420 -1177988.61546215 486282.60655173 -1656631.07747109 Th 1.30585832 0.11097166 1.48772071 914626.48126500 -1081411.77761451 -122157.26846692 Th 0.29915636 1.40616732 1.24235915 -481875.49218413 1551821.18671326 709598.43601089 Th 3.11574673 0.19450305 -0.05576254 267271.86013092 -447838.69162515 -381109.63815716 Th 4.76188978 1.54185259 0.15084415 73942.03267943 121301.59917906 -127928.52195362 Th 4.34839912 0.14378362 1.35601531 177774.15720996 -198751.27391496 231458.27815916 Th 2.73155336 1.23765900 1.42731767 1244616.68880659 229819.06398302 1422761.23295604 Th 0.12466603 2.96072273 0.17068799 -101684.39291217 -6892.90540112 -158129.81675805 Th 1.44168452 4.41417811 -0.12399389 -159335.81180599 317052.09081063 -163389.15199635 Th 1.70622522 3.30732997 1.50602253 -1103588.89603701 -68288.59185162 -82368.09421497 Th -0.16817833 4.55190921 1.31077335 -52689.00720694 88072.27150337 63179.49348637 Th 2.74310597 3.20298425 0.18366600 662963.09100571 -266230.70648168 -609488.98480849 Th 4.54177858 4.49285737 -0.15795916 24396.23893327 25827.13261459 -33205.74715505 Th 4.45539630 3.16021599 1.56507945 -318640.15062213 2533482.87420073 -2409913.59743497 Th 3.03879520 4.64169105 1.57066250 114626.69093485 338999.28828215 -60606.75504869 Th 0.20697352 0.11055696 2.77674825 -652420.93496914 -213362.57687046 330053.99573756 Th 1.73856152 1.32978072 2.99769897 85633.79951109 376677.87062388 -244787.89837504 Th 1.20086351 0.28262833 4.32723527 217649.66403293 -610430.84971125 620623.38361038 Th 0.18515672 1.64267186 3.99557404 -441158.70271029 -1737592.90201946 1865987.13182690 Th 2.80601412 -0.24021769 3.29847015 -42590.01128929 -334919.95973493 -216742.55615491 Th 4.62459116 2.07676799 2.58068873 430489.52147700 -2593385.13824105 2398734.73266134 Th 4.35771357 0.12034280 4.26703619 583979.95254382 -361357.37673483 91111.73279179 Th 3.11326390 1.30553500 4.31217049 -258447.25515735 549671.80583302 229785.76164445 Th 0.14494338 2.81043773 3.02370077 -138193.59794814 2159105.23012744 -1888973.45759984 Th 1.41977709 4.69574138 3.20250507 -29412.67220115 161138.72133573 -133751.31413347 Th 1.23790294 3.13463011 4.78365427 570487.04382117 -453231.39947108 253368.13961457 Th 0.04243445 4.26868541 4.42910831 -652112.14635664 514586.81491098 -3829.44949087 Th 2.73196407 3.24067443 2.80277736 498895.13904018 -435411.49101702 501851.45434224 Th 4.51946053 4.55250331 3.26791905 300259.13970068 136345.58554712 -187283.22357235 Th 4.77782996 2.97931889 4.51078070 38284.02315050 -47549.28292786 78898.91076141 Th 3.02421979 4.25580267 4.20558755 -114609.92058154 196887.04649825 580488.82794413