64 Lattice="70.0 0.0 0.0 0.0 70.0 0.0 0.0 0.0 70.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=743.6880799307036 stress="-0.0033895221883215513 -0.0003228996400376658 -0.00040842462126235125 -0.0003228996400376658 -0.0031062115916416742 -0.0002662726911485862 -0.00040842462126235125 -0.0002662726911485862 -0.0031837785833965676" free_energy=743.6880799307036 pbc="F F F" Ba 34.75900849 35.18525799 35.18408192 -12.26920465 -6.66977931 -5.44480025 Ba 36.59933616 35.93572417 35.98055861 -0.00378492 -19.09743291 8.29315972 Ba 36.94667287 37.22516294 35.23402360 2.07010017 16.54975046 -19.82125003 Ba 38.38021302 38.78131475 35.96390753 1.54664981 0.08376919 -12.17286587 Ba 37.29465675 34.93158033 38.29951531 -11.91808381 -14.49813556 0.43598515 Ba 38.85840215 35.56228436 38.11272147 16.58340554 -1.59044608 -1.67346073 Ba 34.64671032 37.87128473 37.80973961 -11.53973243 -1.84947407 -3.90853900 Ba 36.55604684 39.07636534 38.99475015 -13.72968175 19.58256692 -14.73840485 Ba 40.44932342 35.29377055 34.75670798 -8.64096614 -13.89393165 -16.99896553 Ba 41.15202422 36.23678549 36.03540971 5.36795405 0.11404811 8.67790995 Ba 42.79107330 37.42957765 34.86420263 -5.40105004 -13.65615429 -16.28077669 Ba 43.67982227 38.56376137 35.47451439 19.82951232 15.05390725 4.60883939 Ba 43.03578061 35.29825864 37.98568119 0.54987573 -11.58754674 -5.90194795 Ba 43.94092265 36.67056849 39.49803907 28.01348807 -15.83055138 -8.70730082 Ba 39.94391718 37.67682157 37.44339995 -4.70781088 -4.34712743 -6.77051039 Ba 40.92663375 38.37697567 38.77269330 7.91826803 1.44004511 7.86390153 Ba 34.75331176 39.95945902 35.10549878 -8.57103814 -3.85625420 -6.73771180 Ba 36.26788965 41.21394301 36.45687713 -5.16879371 -4.54906116 -2.25166514 Ba 37.02587798 42.23567833 34.69446895 0.31389888 5.11239530 -16.53096798 Ba 38.61643991 43.32327578 36.40123177 -17.34506074 24.18597728 -16.06174888 Ba 37.95366604 40.15169553 37.71888199 -19.71369168 -9.12410117 -6.90630291 Ba 39.18297782 40.79320854 38.00115966 22.88266318 6.50532453 4.64711462 Ba 35.30609528 42.64660539 37.63905551 -16.73461372 5.72541581 -2.46825362 Ba 36.40589762 43.66349090 39.11824152 -4.78950146 20.08727248 0.62642245 Ba 40.38619242 40.30317212 34.70305829 -3.13864046 -3.12081927 -14.70086671 Ba 41.60365422 41.12475624 36.46651109 -3.28057027 6.10757958 -7.33001770 Ba 42.10823568 42.97130329 35.10350000 -3.56960421 7.22685267 -13.08160406 Ba 43.97271432 43.46171569 36.13500161 11.34109105 5.95955230 2.01064453 Ba 42.58087455 40.09122498 37.35935114 11.20801580 -13.85465729 7.81805576 Ba 43.97769358 41.37616074 38.54532507 14.61527072 0.06999629 4.24569538 Ba 39.66448343 42.63421667 37.11226018 16.44180480 2.13180016 3.99203460 Ba 40.97555741 43.31914392 38.89352680 -9.76198480 16.27303257 -5.96489467 Ba 35.05615299 35.04331559 39.53882749 -18.08252680 -12.29238011 -17.94347447 Ba 35.69326257 35.62232381 40.84266193 -1.44026408 8.24386864 14.53026035 Ba 37.00297454 37.99791377 39.62151619 7.81285527 -31.33265873 10.80602028 Ba 38.31052696 38.51894432 41.34725891 5.10168081 -11.27620979 5.78074554 Ba 36.90937975 34.96989052 42.36669775 0.47361178 -8.35660338 11.08230006 Ba 39.08450338 35.75571598 43.58475277 -7.95208511 -9.11712135 14.77929062 Ba 34.99655912 37.96978731 42.95394218 -20.76422601 -13.39324645 -2.48190494 Ba 36.22422232 38.91950201 43.54655608 2.10334842 2.03702250 22.15288034 Ba 39.27904137 35.00137669 40.76049087 -1.70623390 -8.51697386 -3.54573274 Ba 41.48837336 36.00831489 41.43404765 -5.40464427 9.59490173 -15.64736639 Ba 42.84911873 37.61207636 40.00415673 -19.89293014 5.14302417 -7.06808831 Ba 43.60556472 38.49425818 41.03735392 17.40241310 18.89116225 18.51962900 Ba 42.20384740 34.85081933 42.03810700 15.68892879 -29.59546592 10.12738023 Ba 43.64763455 36.33000155 44.00814638 5.60260128 0.19782587 5.95396177 Ba 40.36165000 37.00409575 42.75789894 -3.38294081 4.99325400 0.25631599 Ba 40.94042883 38.49218772 43.80462855 3.72751872 8.25948575 14.54384492 Ba 34.83286624 39.75050914 40.33700957 -18.21593684 -1.96237618 1.87543659 Ba 35.88698845 41.65025310 40.86193449 -4.97426145 0.99259781 2.43169703 Ba 37.82350393 42.21827495 39.80335328 -0.54275320 -7.90982657 -6.03455296 Ba 38.63834321 43.28337470 40.87827378 5.70772279 20.97007634 11.72031426 Ba 37.36102597 39.94186987 42.57034849 1.98739573 12.70358933 0.42261919 Ba 39.11542392 40.79357549 43.78505241 0.41911490 2.48604978 14.51856988 Ba 34.62935593 42.80367007 42.32271401 -12.67666180 3.54764419 4.95057057 Ba 36.64289762 43.79540286 43.37563583 3.62467273 5.49364208 6.64380892 Ba 39.50493887 39.72422627 40.05877331 4.54315672 -1.22185860 3.54651636 Ba 40.89974943 41.22892384 41.12165250 12.15525622 -15.84819672 -16.84084557 Ba 42.34497277 42.87472134 39.71375535 15.64238113 1.12317853 6.83916618 Ba 43.96837464 43.91658749 41.21953808 6.66084367 5.00907532 4.51727088 Ba 42.51989586 40.42044581 42.76176646 1.48996038 -3.39348829 -2.18643126 Ba 43.82327501 41.04931791 44.08965562 11.12919441 4.66165563 11.05411563 Ba 40.39757659 42.11536967 42.13716159 -5.92961697 18.61428982 20.48271707 Ba 40.88672838 44.06242240 43.78359587 1.29424021 6.57024868 5.44605749