108 Lattice="20.3817142342807 0.0 0.0 0.0 20.3817142342807 0.0 0.0 0.0 20.3817142342807" Properties=species:S:1:pos:R:3:forces:R:3 energy=-104.14172928989436 stress="-0.4888606276215075 0.32838546776966193 -0.3970053227413457 0.32838546776966193 -0.3316736120637671 0.10147442778582416 -0.3970053227413457 0.10147442778582416 -0.5257220173198418" pbc="F F F" Ba 0.00782076 -0.03287078 0.06630321 -0.07426921 -0.06442006 -0.07166706 Ba 3.38268092 3.35539829 -0.02335781 0.11514086 0.17283475 -0.10315698 Ba 3.35065791 -0.04011578 3.43052444 0.21033818 -0.12671956 0.08212420 Ba 0.03430770 3.37829924 3.41366128 -0.13746408 0.16379568 0.10242327 Ba 6.83138150 0.06363526 -0.06394433 -0.03398139 -0.09495480 -0.04793174 Ba 10.19283724 3.34469919 0.04025438 0.00694642 0.19650555 -0.10990205 Ba 10.17318015 0.01141744 3.35867976 -0.05901554 -0.12272648 0.18866169 Ba 6.78076881 3.46059451 3.44992856 0.03094771 0.12509398 0.14421764 Ba 13.60394276 0.04608516 0.06407483 -0.11536423 -0.15853017 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0.07835208 0.18687157 Ba 13.65572332 10.22570102 3.36601901 -0.21919488 -0.03915076 0.24327822 Ba 0.05705375 13.52531421 0.04956431 -0.11271462 -0.07479832 -0.09679148 Ba 3.44106230 17.00115758 -0.00344875 0.09345702 0.08342902 -0.07087255 Ba 3.43832407 13.52078986 3.36318704 0.11694433 -0.05930613 0.23256923 Ba -0.00726700 17.04237099 3.40559893 -0.06517406 0.06107253 0.09005628 Ba 6.85768243 13.61590340 0.06409788 -0.03534876 -0.11105605 -0.14976839 Ba 10.22813947 17.01824745 0.03639209 -0.03589390 0.10447783 -0.10589985 Ba 10.15603461 13.55364643 3.37431768 0.03827215 -0.13599435 0.25542390 Ba 6.87492627 17.03957354 3.44986156 -0.03092813 0.08754466 0.12618902 Ba 13.52011174 13.61842388 0.00116665 -0.09113795 -0.10458837 -0.14937150 Ba 16.97914223 17.00011572 0.03141424 0.03686965 0.05566123 -0.05479556 Ba 16.91755067 13.63656634 3.38627654 0.16058845 -0.13661011 0.13162808 Ba 13.52393932 17.00029658 3.43010650 -0.09831753 0.13142444 0.13150727 Ba -0.03185799 -0.06498795 6.75011639 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10.22358069 0.13518758 -0.03975921 -0.10191283 Ba 0.04833675 10.20488536 10.13384321 -0.09905279 -0.03044012 0.01519263 Ba 6.79408152 6.85544960 6.80123114 0.04934442 -0.03146380 0.01031569 Ba 10.12469295 10.26119295 6.73620743 0.06936473 -0.05337635 0.04106412 Ba 10.14588424 6.85290175 10.18668932 -0.04696264 -0.06236293 -0.04268133 Ba 6.83183902 10.17449689 10.14730793 -0.02912503 0.01364139 0.03370680 Ba 13.53349367 6.83327195 6.85929322 -0.12578642 0.04053172 -0.02711178 Ba 16.95340245 10.25594993 6.87675723 0.07293566 -0.09934996 -0.05552150 Ba 17.04970409 6.73800194 10.14506624 0.04315279 0.08809496 -0.00350730 Ba 13.53723604 10.20792292 10.23212466 -0.12808116 -0.05114259 -0.05202420 Ba 0.02703510 13.61607115 6.83983697 -0.07861718 -0.16350969 -0.05544946 Ba 3.41369779 16.99549394 6.81724426 0.16957038 0.07358826 -0.03649361 Ba 3.45439467 13.57009124 10.25838721 0.16493862 -0.20047375 -0.06802047 Ba 0.06684444 17.01387942 10.09210551 -0.09954513 0.09170235 0.05224771 Ba 6.78179015 13.57017369 6.78948457 0.00415071 -0.14916651 0.04413962 Ba 10.20943274 16.96392380 6.85358972 -0.04790194 0.05147359 0.01163028 Ba 10.21361980 13.53958006 10.20644523 -0.06738936 -0.12428150 -0.03129111 Ba 6.78933911 16.99225141 10.22160794 0.04943796 0.06108510 -0.05466741 Ba 13.63698653 13.62754697 6.85769574 -0.27645481 -0.25534535 -0.05166745 Ba 16.95183660 16.94319228 6.84297136 0.13313343 0.13905053 -0.04200587 Ba 17.04931530 13.58992501 10.14337793 0.09549020 -0.14236679 0.08347915 Ba 13.61831675 16.95631813 10.13461805 -0.17337804 0.12382224 0.07728665 Ba 0.03259028 0.04986260 13.64279448 -0.12582394 -0.11735554 -0.15302671 Ba 3.39434239 3.45648809 13.53237423 0.13656375 0.12355811 -0.11511484 Ba 3.33294066 0.01959931 16.95907164 0.16781103 -0.09429813 0.10988437 Ba -0.01393589 3.38715323 17.00679067 -0.10735900 0.13600218 0.09760097 Ba 6.78375077 0.01891540 13.53428991 0.01162134 -0.13327859 -0.07325316 Ba 10.12865806 3.38093683 13.60280297 0.03963557 0.20347006 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13.57393759 0.10028159 0.09556788 -0.09572397 Ba 17.00937433 13.56882624 17.00939082 0.10295692 -0.10197387 0.08503733 Ba 13.64052418 16.96380658 17.04826930 -0.13539668 0.08472487 0.08979880