180 Lattice="15.076727628719999 0.0 0.0 0.0 15.076727628719999 0.0 0.0 0.0 50.25575876239999" Properties=species:S:1:pos:R:3:forces:R:3 energy=-298.272014436651 stress="19.526679981220724 1.864065794001399e-09 0.0002232465522547754 1.864065794001399e-09 19.52668000718061 -0.0011405468492242284 0.0002232465522547754 -0.0011405468492242284 -0.010929547917341315" pbc="T T F" Ba -0.00078912 0.01107137 -1.17065765 0.00000107 -0.00000091 -0.00000482 Ba 2.51198531 2.52386754 2.05104502 0.00000121 -0.00000128 -0.00000445 Ba -0.00078731 0.01109029 4.82077854 0.00000116 -0.00000230 -0.00000648 Ba 2.51201668 2.52385056 7.44648169 -0.00000002 0.00000022 -0.00000774 Ba -0.00076795 0.01103444 10.01149404 -0.00000172 -0.00000027 -0.00000233 Ba 2.51202728 2.52382369 12.54896372 -0.00000277 -0.00000069 0.00000049 Ba -0.00078004 0.01104312 15.07350026 0.00000240 0.00000300 -0.00000619 Ba 2.51200814 2.52382603 17.59192282 0.00000215 0.00000072 -0.00000587 Ba -0.00076102 0.01104221 20.10751882 -0.00000142 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