32 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=1013.3278596623275 stress="-0.01729043324712211 6.279990526958319e-05 -0.00010898662822301972 6.279990526958319e-05 -0.01601532419812654 -0.00013914568867046958 -0.00010898662822301972 -0.00013914568867046958 -0.0175499208073255" pbc="F F F" Ba 20.85540510 21.11115480 21.11044915 -21.98384581 -24.62668002 -30.77525560 Ba 22.70960170 22.34512630 20.83833517 -9.34413158 -0.47233916 -43.40705699 Ba 22.31428531 20.83509776 22.64041416 0.90969580 -42.56279109 -2.09577347 Ba 20.77812781 22.24208535 22.29209888 -39.62264006 10.55933201 -2.24128892 Ba 23.78262948 20.95894820 21.20259391 5.68756366 -37.33863946 -26.08404763 Ba 25.56504129 21.96425659 20.86550211 27.39455382 -3.30385366 -31.00485606 Ba 25.28802619 21.22277084 22.68584377 27.11305176 -36.97182235 -21.07136340 Ba 23.88541283 22.69581920 22.64685009 5.52364588 -19.20224040 -1.46928959 Ba 21.26959405 24.47501059 20.85402479 -28.52699967 -10.75178314 -45.17580610 Ba 22.70996341 25.49207130 21.15300231 -3.87590818 42.20455326 -41.86801917 Ba 22.53848316 23.95774659 22.41852158 -21.57832788 -4.71334796 -8.37772385 Ba 20.95789336 25.38825682 22.04332575 -39.98335039 35.24945941 7.54894504 Ba 24.19178619 24.05985705 21.29140871 12.88293526 -7.21723189 -58.31332685 Ba 25.61455359 25.53253581 21.14904689 27.82036436 23.91574117 -22.90925566 Ba 25.28091226 23.96745953 22.52439532 53.94125669 -1.76223340 -5.35178631 Ba 23.80598025 25.32157598 22.26007235 12.61569845 54.63139081 1.48559532 Ba 20.85198705 20.97567541 24.04523358 -34.35241885 -26.44576551 2.97098344 Ba 22.35747307 22.47917061 23.69794387 -7.24103848 -7.75567087 18.46985046 Ba 22.24211986 20.84140700 25.31668137 6.97478861 -30.51518588 25.21636749 Ba 20.91986395 22.24190094 25.59073906 -26.21868911 3.16043510 27.65139862 Ba 24.55407201 20.93381326 24.13132919 -10.97481395 -40.60683564 15.64536792 Ba 25.75978669 22.22592512 23.78504734 45.92419418 11.87481454 13.91025325 Ba 25.68365717 21.20288723 25.58343331 22.33533628 -13.90865270 29.88072913 Ba 23.80586595 22.43262793 25.72094491 0.76298717 -2.98279624 32.87001123 Ba 21.23171545 24.28360448 23.82183498 -45.75753952 1.47662878 1.00462236 Ba 22.71219253 25.42485375 24.00784030 -9.92907682 51.04657289 4.62224490 Ba 22.00124836 24.28278197 25.56210000 3.34674869 -19.46124850 38.05194252 Ba 21.13362859 25.32702941 25.57034430 -37.63923483 38.22727752 23.20855543 Ba 24.04935075 24.30097596 23.91561068 5.86918691 -3.38060351 17.06060385 Ba 25.63661615 25.40480033 23.87719504 37.07986736 36.94944880 3.59379885 Ba 25.29869006 24.25344278 25.26735611 35.56799044 -5.53042191 35.81429569 Ba 23.83533445 25.24148635 25.58611608 5.27814982 30.21448899 41.13928410