64 Lattice="10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=743.6880799307035 stress="-1162.606110594293 -110.75457653292017 -140.089645092988 -110.75457653292017 -1065.430575933098 -91.33153306396554 -140.089645092988 -91.33153306396554 -1092.036054105025" pbc="F F F" Ba -0.24099151 0.18525799 0.18408192 -12.26920465 -6.66977931 -5.44480025 Ba 1.59933616 0.93572417 0.98055861 -0.00378492 -19.09743291 8.29315972 Ba 1.94667287 2.22516294 0.23402360 2.07010017 16.54975046 -19.82125003 Ba 3.38021302 3.78131475 0.96390753 1.54664981 0.08376919 -12.17286587 Ba 2.29465675 -0.06841967 3.29951531 -11.91808381 -14.49813556 0.43598515 Ba 3.85840215 0.56228436 3.11272147 16.58340554 -1.59044608 -1.67346073 Ba -0.35328968 2.87128473 2.80973961 -11.53973243 -1.84947407 -3.90853900 Ba 1.55604684 4.07636534 3.99475015 -13.72968175 19.58256692 -14.73840485 Ba 5.44932342 0.29377055 -0.24329202 -8.64096614 -13.89393165 -16.99896553 Ba 6.15202422 1.23678549 1.03540971 5.36795405 0.11404811 8.67790995 Ba 7.79107330 2.42957765 -0.13579737 -5.40105004 -13.65615429 -16.28077669 Ba 8.67982227 3.56376137 0.47451439 19.82951232 15.05390725 4.60883939 Ba 8.03578061 0.29825864 2.98568119 0.54987573 -11.58754674 -5.90194795 Ba 8.94092265 1.67056849 4.49803907 28.01348807 -15.83055138 -8.70730082 Ba 4.94391718 2.67682157 2.44339995 -4.70781088 -4.34712743 -6.77051039 Ba 5.92663375 3.37697567 3.77269330 7.91826803 1.44004511 7.86390153 Ba -0.24668824 4.95945902 0.10549878 -8.57103814 -3.85625420 -6.73771180 Ba 1.26788965 6.21394301 1.45687713 -5.16879371 -4.54906116 -2.25166514 Ba 2.02587798 7.23567833 -0.30553105 0.31389888 5.11239530 -16.53096798 Ba 3.61643991 8.32327578 1.40123177 -17.34506074 24.18597728 -16.06174888 Ba 2.95366604 5.15169553 2.71888199 -19.71369168 -9.12410117 -6.90630291 Ba 4.18297782 5.79320854 3.00115966 22.88266318 6.50532453 4.64711462 Ba 0.30609528 7.64660539 2.63905551 -16.73461372 5.72541581 -2.46825362 Ba 1.40589762 8.66349090 4.11824152 -4.78950146 20.08727248 0.62642245 Ba 5.38619242 5.30317212 -0.29694171 -3.13864046 -3.12081927 -14.70086671 Ba 6.60365422 6.12475624 1.46651109 -3.28057027 6.10757958 -7.33001770 Ba 7.10823568 7.97130329 0.10350000 -3.56960421 7.22685267 -13.08160406 Ba 8.97271432 8.46171569 1.13500161 11.34109105 5.95955230 2.01064453 Ba 7.58087455 5.09122498 2.35935114 11.20801580 -13.85465729 7.81805576 Ba 8.97769358 6.37616074 3.54532507 14.61527072 0.06999629 4.24569538 Ba 4.66448343 7.63421667 2.11226018 16.44180480 2.13180016 3.99203460 Ba 5.97555741 8.31914392 3.89352680 -9.76198480 16.27303257 -5.96489467 Ba 0.05615299 0.04331559 4.53882749 -18.08252680 -12.29238011 -17.94347447 Ba 0.69326257 0.62232381 5.84266193 -1.44026408 8.24386864 14.53026035 Ba 2.00297454 2.99791377 4.62151619 7.81285527 -31.33265873 10.80602028 Ba 3.31052696 3.51894432 6.34725891 5.10168081 -11.27620979 5.78074554 Ba 1.90937975 -0.03010948 7.36669775 0.47361178 -8.35660338 11.08230006 Ba 4.08450338 0.75571598 8.58475277 -7.95208511 -9.11712135 14.77929062 Ba -0.00344088 2.96978731 7.95394218 -20.76422601 -13.39324645 -2.48190494 Ba 1.22422232 3.91950201 8.54655608 2.10334842 2.03702250 22.15288034 Ba 4.27904137 0.00137669 5.76049087 -1.70623390 -8.51697386 -3.54573274 Ba 6.48837336 1.00831489 6.43404765 -5.40464427 9.59490173 -15.64736639 Ba 7.84911873 2.61207636 5.00415673 -19.89293014 5.14302417 -7.06808831 Ba 8.60556472 3.49425818 6.03735392 17.40241310 18.89116225 18.51962900 Ba 7.20384740 -0.14918067 7.03810700 15.68892879 -29.59546592 10.12738023 Ba 8.64763455 1.33000155 9.00814638 5.60260128 0.19782587 5.95396177 Ba 5.36165000 2.00409575 7.75789894 -3.38294081 4.99325400 0.25631599 Ba 5.94042883 3.49218772 8.80462855 3.72751872 8.25948575 14.54384492 Ba -0.16713376 4.75050914 5.33700957 -18.21593684 -1.96237618 1.87543659 Ba 0.88698845 6.65025310 5.86193449 -4.97426145 0.99259781 2.43169703 Ba 2.82350393 7.21827495 4.80335328 -0.54275320 -7.90982657 -6.03455296 Ba 3.63834321 8.28337470 5.87827378 5.70772279 20.97007634 11.72031426 Ba 2.36102597 4.94186987 7.57034849 1.98739573 12.70358933 0.42261919 Ba 4.11542392 5.79357549 8.78505241 0.41911490 2.48604978 14.51856988 Ba -0.37064407 7.80367007 7.32271401 -12.67666180 3.54764419 4.95057057 Ba 1.64289762 8.79540286 8.37563583 3.62467273 5.49364208 6.64380892 Ba 4.50493887 4.72422627 5.05877331 4.54315672 -1.22185860 3.54651636 Ba 5.89974943 6.22892384 6.12165250 12.15525622 -15.84819672 -16.84084557 Ba 7.34497277 7.87472134 4.71375535 15.64238113 1.12317853 6.83916618 Ba 8.96837464 8.91658749 6.21953808 6.66084367 5.00907532 4.51727088 Ba 7.51989586 5.42044581 7.76176646 1.48996038 -3.39348829 -2.18643126 Ba 8.82327501 6.04931791 9.08965562 11.12919441 4.66165563 11.05411563 Ba 5.39757659 7.11536967 7.13716159 -5.92961697 18.61428982 20.48271707 Ba 5.88672838 9.06242240 8.78359587 1.29424021 6.57024868 5.44605749