108 Lattice="20.381714528799677 0.0 0.0 0.0 20.381714528799677 0.0 0.0 0.0 20.381714528799677" Properties=species:S:1:pos:R:3:Z:I:1:forces:R:3 energy=-104.03194843031677 pbc="F F F" Ba 0.01207088 -0.00721694 0.05572022 56 -0.08253791 -0.05474360 -0.07108951 Ba 3.42272177 3.34224612 0.05724654 56 0.03492373 0.19970199 -0.19919158 Ba 3.37745712 -0.01346626 3.35320522 56 0.14555939 -0.15427577 0.21080163 Ba 0.02035421 3.41723632 3.43618815 56 -0.15876923 0.09329194 0.08105119 Ba 6.74121448 0.04762339 0.03494289 56 0.08695466 -0.11213721 -0.11610513 Ba 10.25196392 3.43801406 0.05553829 56 -0.08306658 0.10537359 -0.12651292 Ba 10.21149255 -0.01169604 3.38386706 56 -0.05152590 -0.11798783 0.13978607 Ba 6.72757832 3.38039965 3.38707174 56 0.12574819 0.20139627 0.24375771 Ba 13.55392637 0.00860137 -0.06623197 56 -0.05173692 -0.09516777 -0.10060933 Ba 17.04006158 3.44864076 0.06668740 56 0.07340699 0.05511261 -0.13487086 Ba 16.93176829 0.01006688 3.44473916 56 0.12448344 -0.12019541 0.04434792 Ba 13.57020515 3.35934330 3.36663896 56 -0.13754122 0.20164435 0.16154801 Ba -0.06023693 6.88506040 0.00824424 56 -0.06131111 -0.02825018 -0.06643971 Ba 3.38483289 10.21328537 -0.02033265 56 0.15401403 -0.01469003 -0.09039304 Ba 3.34118477 6.73175762 3.38086174 56 0.19597025 0.10205716 0.16749860 Ba 0.05643378 10.25591823 3.45313006 56 -0.10492463 -0.05196722 0.12632568 Ba 6.78508855 6.74682483 -0.02332700 56 0.02392689 0.04845318 -0.06355344 Ba 10.22887830 10.17603353 0.00221899 56 -0.06839819 0.03311217 -0.04925128 Ba 10.21798015 6.79942590 3.39483620 56 -0.05984418 0.02901342 0.22231561 Ba 6.74452224 10.13015846 3.37982933 56 0.06906136 0.01149520 0.13332077 Ba 13.54202635 6.86476430 -0.03507828 56 -0.07754221 -0.03287402 -0.09716588 Ba 16.93670604 10.20737060 -0.01581285 56 0.10372817 -0.01578491 -0.07887440 Ba 16.95921160 6.73394103 3.36021738 56 0.10088081 0.09580862 0.15560121 Ba 13.63932868 10.21443156 3.41212955 56 -0.20349036 -0.04322316 0.17219254 Ba -0.02908941 13.60719636 0.02942231 56 -0.07992323 -0.08303431 -0.08656772 Ba 3.45791097 16.97762842 0.06255504 56 0.03773818 0.10931042 -0.12650897 Ba 3.46440025 13.58629719 3.44564384 56 0.11403593 -0.17379236 0.12854655 Ba 0.02709724 17.00473690 3.43847095 56 -0.10427771 0.10802605 0.06023746 Ba 6.83033148 13.64846681 -0.03160692 56 0.04639216 -0.21820946 -0.08995605 Ba 10.21721494 17.03459089 -0.06094030 56 0.01069927 0.06486107 -0.03719386 Ba 10.24644265 13.55388881 3.45685721 56 -0.08183971 -0.18031369 0.04635403 Ba 6.81701837 16.93229512 3.33633263 56 0.06798607 0.13518427 0.20319430 Ba 13.61667587 13.65337938 -0.01660530 56 -0.18926644 -0.16809095 -0.13259725 Ba 16.96328557 16.93344673 -0.05310686 56 0.06451555 0.09773257 -0.05729795 Ba 16.97833549 13.64890829 3.35285024 56 0.18302655 -0.16708024 0.12329426 Ba 13.59752918 16.92594374 3.47499180 56 -0.12910976 0.21226674 0.00473738 Ba 0.05566896 -0.03288666 6.74197088 56 -0.08500855 -0.08083355 0.02616486 Ba 3.42530653 3.45675533 6.83032901 56 0.19278101 0.13226530 0.00767822 Ba 3.44179401 0.00158607 10.14202536 56 0.13623305 -0.10802748 0.02933799 Ba 0.04581247 3.34516535 10.15848715 56 -0.12498421 0.15106065 0.00157225 Ba 6.79516565 0.01775757 6.83423656 56 0.04204568 -0.06059766 -0.01036488 Ba 10.25063979 3.33206365 6.78686454 56 -0.11829251 0.24718198 0.03410975 Ba 10.27720875 -0.02790851 10.23874952 56 -0.05205456 -0.04972853 -0.07536315 Ba 6.84750992 3.43016444 10.23604480 56 0.03671877 0.14774339 -0.10208783 Ba 13.65013107 0.03928498 6.78395424 56 -0.15961459 -0.13104299 0.05475085 Ba 17.02362033 3.43911302 6.77390569 56 0.11564512 0.12569727 0.06708848 Ba 17.01071700 -0.03508759 10.21281572 56 0.06231540 -0.05799418 -0.01159428 Ba 13.62640511 3.42200936 10.18134555 56 -0.18546448 0.19565058 0.04973479 Ba -0.06045108 6.72792680 6.77300498 56 -0.04858054 0.08155677 0.06393114 Ba 3.40783526 10.16673928 6.81420214 56 0.14440287 -0.04471695 -0.00947705 Ba 3.42927539 6.75224145 10.25009107 56 0.12146304 0.06582250 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6.81687281 13.54413487 6.74395096 56 0.02915230 -0.12264565 0.11615467 Ba 10.25548049 16.94652753 6.74594603 56 -0.12963776 0.09855174 0.08148058 Ba 10.24739596 13.61172910 10.23442826 56 -0.12955989 -0.23283329 -0.09625884 Ba 6.75636075 17.02446357 10.23518904 56 0.07273981 0.02254532 -0.10092359 Ba 13.62256049 13.65206031 6.74117445 56 -0.19470940 -0.27725729 0.10592743 Ba 16.97301753 16.94896241 6.78412659 56 0.12327252 0.13216540 0.03245828 Ba 16.93861741 13.62948550 10.15439170 56 0.10992429 -0.14218783 0.03332360 Ba 13.54740858 16.99041006 10.19290888 56 -0.08478895 0.12360753 0.00449252 Ba -0.02247940 -0.05409231 13.52722621 56 -0.08189043 -0.09012771 -0.08181155 Ba 3.40930260 3.36159882 13.57650882 56 0.13412948 0.15057214 -0.14265953 Ba 3.42169415 0.02187558 16.93681970 56 0.11156107 -0.11943976 0.09652399 Ba 0.00366440 3.34049527 17.00798237 56 -0.09080771 0.13244304 0.06341616 Ba 6.89980873 -0.01853833 13.57923780 56 -0.06633734 -0.11663873 -0.16077120 Ba 10.13278485 3.40785072 13.65338047 56 0.07639849 0.20435333 -0.28324133 Ba 10.08801783 0.02780616 17.01920831 56 0.04984128 -0.11378532 0.11670264 Ba 6.84090786 3.41103345 16.97829941 56 -0.04946838 0.14977068 0.13927515 Ba 13.53081487 -0.02925544 13.60992292 56 -0.08332825 -0.09902871 -0.09559183 Ba 17.03525226 3.35701107 13.64871312 56 0.08327670 0.16577378 -0.19100082 Ba 16.99370656 0.02943256 16.97980323 56 0.03962733 -0.06775616 0.06996517 Ba 13.53914024 3.41303751 16.98723338 56 -0.10666210 0.08981566 0.12314410 Ba -0.01394965 6.83765576 13.54046798 56 -0.09724622 -0.02596831 -0.12699396 Ba 3.35502557 10.21820438 13.62575630 56 0.21590531 -0.04549870 -0.23213315 Ba 3.42620390 6.81052816 16.97167282 56 0.10571566 -0.04132065 0.10405205 Ba 0.05973913 10.13711311 17.00050300 56 -0.11490829 0.02606422 0.09305376 Ba 6.73531796 6.73425292 13.57972560 56 0.08042948 0.11358663 -0.17693494 Ba 10.16115138 10.19180909 13.55939993 56 -0.04901295 -0.03317841 -0.21167513 Ba 10.21725758 6.80762657 16.93161387 56 -0.07144598 0.02321748 0.10586889 Ba 6.81244492 10.14427053 16.95309209 56 0.03771532 -0.00543335 0.08774002 Ba 13.55195685 6.84782595 13.59444166 56 -0.15190078 -0.06387466 -0.25569900 Ba 16.96448085 10.17912316 13.52550839 56 0.11819657 0.01149964 -0.07061023 Ba 16.97260889 6.73100634 17.01739936 56 0.09240081 0.03827730 0.06551548 Ba 13.58711236 10.09033193 16.95028073 56 -0.13050020 0.06296786 0.13382954 Ba -0.00489170 13.60156033 13.53594387 56 -0.12654806 -0.13346516 -0.04961813 Ba 3.45272491 16.96079675 13.56864303 56 0.05217363 0.12922352 -0.09488416 Ba 3.43600515 13.56658620 17.02371009 56 0.07528814 -0.11003650 0.13216545 Ba 0.02932738 17.00696081 17.02462802 56 -0.02836119 0.02910712 0.02475331 Ba 6.77404835 13.55769158 13.63465720 56 0.04244477 -0.20429625 -0.25638567 Ba 10.17333511 16.92359209 13.56106007 56 -0.01467846 0.15440028 -0.10636709 Ba 10.20113458 13.62992598 16.93563856 56 -0.03108720 -0.19948718 0.14629639 Ba 6.75860024 16.98198483 16.95448965 56 0.03798859 0.10479845 0.10510869 Ba 13.57606729 13.56160832 13.61367946 56 -0.12678046 -0.15173155 -0.20115728 Ba 17.03577556 17.05209888 13.61074760 56 0.06055841 0.07715205 -0.11899908 Ba 16.91910343 13.59263131 16.92637295 56 0.12847832 -0.12645354 0.11884872 Ba 13.57782052 16.95229212 17.01054723 56 -0.09677811 0.13733812 0.08773149