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=174.20274196324803 stress="-0.0027603899672605852 0.00040906395686251813 -0.0007670113653182096 0.00040906395686251813 -0.0033980857089012826 3.1224964541444156e-05 -0.0007670113653182096 3.1224964541444156e-05 -0.0030075505330323616" free_energy=174.20274196324803 pbc="F F F" Ta 35.22274362 35.30026631 35.10115337 -19.47864877 -5.20413010 -20.40803177 Ta 36.45440692 35.66534568 36.39690793 -0.66538718 18.39228627 3.60239803 Ta 37.61855680 37.19274254 35.12344815 -1.18155129 -1.86051569 -9.04240043 Ta 38.47365779 38.39956216 36.69475194 -3.50465397 10.12403515 -9.12511822 Ta 37.51619231 34.78017817 37.58048192 12.99545381 -24.06348093 14.50809566 Ta 38.46607199 36.40199409 38.57495966 -20.69532959 -11.28246970 2.56276855 Ta 35.35760404 38.36421102 37.25439459 -32.91566254 -4.63728909 -51.47918889 Ta 36.23416950 38.46963622 38.62482912 14.63601097 23.29278862 36.13199754 Ta 39.98258121 34.90897525 34.81894594 -0.52694341 3.24623940 2.81802420 Ta 41.42094595 36.54194742 36.62808787 11.74702331 -3.18724395 -5.73854825 Ta 42.54970547 37.47040657 34.67655896 -0.36646536 0.27829179 1.54504486 Ta 44.00116823 38.51603182 36.99468734 2.33903879 -3.04353017 -1.96839886 Ta 42.46205962 34.69645751 38.24831835 -9.72045335 -9.60066881 0.99342022 Ta 43.72387956 36.27136631 38.24570917 8.41500396 10.44087102 -0.49007287 Ta 39.63921942 37.00121598 37.52048984 33.46769144 7.76816689 -21.07304567 Ta 41.07698201 38.58810493 38.94085052 -14.89559353 0.32643801 -16.19369602 Ta 34.83132844 39.77967671 34.94899391 -0.29698519 -1.45615657 -1.38675288 Ta 36.19009444 40.93501719 36.49211558 47.20807554 -77.05641600 -31.62232877 Ta 37.44765585 42.17678707 35.24912822 5.91507237 3.85846705 -6.14592878 Ta 39.04863537 43.84929664 36.51987678 -25.76781687 35.57198737 -29.77452948 Ta 37.96640929 40.02401331 38.00058227 -87.05431643 -92.33180860 22.97239410 Ta 38.86944526 41.05293513 37.84151366 80.01223458 86.94734037 -12.25884751 Ta 35.40181444 42.05030795 37.05117911 -54.03293185 72.59473258 37.06219688 Ta 36.15458038 43.80534914 38.82657176 -26.55577658 57.37307706 -30.01357962 Ta 39.84469759 40.54024078 34.72437138 -1.78835018 0.39519633 2.06511070 Ta 41.36173926 41.19046025 36.58377779 -10.07189230 11.20736581 -13.94997472 Ta 42.99288405 42.96575635 35.17340300 -167.73160890 -84.19387130 -167.98758944 Ta 43.77446184 43.35821262 35.95876343 167.08893245 84.27222762 167.96708026 Ta 42.43935611 40.01096863 37.60759354 9.30501664 -12.32381123 10.83050571 Ta 43.49735138 42.01605723 38.30771081 14.55641921 -3.81791583 -9.28762254 Ta 39.84963249 42.74014761 37.45895876 29.48961335 -18.09783271 26.66375470 Ta 41.59838244 43.40983348 39.02109014 -106.72205794 149.96375624 -131.95448943 Ta 34.63753518 34.66400688 40.04593016 2.75220454 2.47769579 0.13650662 Ta 36.15284988 36.55281345 41.48515741 27.64601354 -49.85142724 -41.76280933 Ta 37.11980837 37.14267227 39.53900512 -8.48650947 -6.93154307 28.34454867 Ta 38.94919299 38.69635628 41.47405928 -35.95612255 61.69895868 -48.81393388 Ta 37.46829720 35.29538648 43.20530651 -6.79727104 -16.96702421 -0.32783163 Ta 38.38213332 37.05074467 43.33604388 -22.85391269 -16.02945121 41.21150143 Ta 35.46914856 37.58683335 42.44774168 -44.01096548 42.45726202 31.88972313 Ta 36.81671840 38.27384052 43.75842636 -7.84662794 0.72059344 24.07021393 Ta 39.55991366 35.53568696 39.82968039 15.20056993 -13.37650790 17.04927940 Ta 40.98960379 36.31098339 41.64036916 14.12809317 -8.12144672 -1.91317189 Ta 42.50113346 37.87054360 39.96545013 -0.23947695 -38.41328232 -9.52746819 Ta 43.28578513 39.07894161 40.95214372 22.35645443 25.10534635 20.44858353 Ta 42.96218452 34.74109921 42.56811355 -0.82988071 -0.79252158 -1.15200741 Ta 43.77250168 36.48612036 43.76484178 -1.13090791 2.54558688 -0.44903940 Ta 39.51725030 37.56538150 42.29482210 68.29633304 -38.95797094 12.87776994 Ta 41.50546013 38.77580950 43.91611730 0.14151126 -2.26882301 0.07412176 Ta 34.91778199 40.25323164 40.11299155 -28.47983243 -31.64980291 -30.54279974 Ta 35.84018780 41.26017937 41.07598121 32.64180702 -11.54849349 7.45544008 Ta 36.77219773 42.52698724 39.51323919 27.12081403 -53.28938998 19.46018042 Ta 38.48209135 42.89764548 40.93286920 -0.03659704 2.87446945 -0.79519857 Ta 37.52365876 39.90919424 42.90296905 1.73052532 15.39882856 -7.19208234 Ta 38.55119723 41.92696896 43.39269776 -5.60939434 1.28760773 6.65100094 Ta 35.59305417 42.60340369 42.09704378 -10.92294068 22.64749059 -3.19743127 Ta 35.78849705 43.35703726 43.68685009 4.93688121 14.60071976 31.75692500 Ta 39.96557242 40.00719737 40.07186071 -7.06396161 3.46871873 -8.85650836 Ta 40.82750744 41.47185425 41.26239893 15.75492480 -29.78399062 -75.30125294 Ta 42.16958417 42.61824608 39.74564588 96.94415639 -142.36861640 138.77092695 Ta 43.74939291 43.68087267 41.06925378 0.96218694 -0.08860828 4.16918483 Ta 41.75209226 40.28338772 42.08824244 23.19686628 -27.93743341 25.25970158 Ta 44.03811016 41.69127311 43.36979086 -4.37102129 -0.20505699 -2.96133582 Ta 40.29944780 42.46399076 42.21764102 -27.19788722 63.71683273 56.93557466 Ta 40.94051408 43.80451323 43.66423156 4.82080623 5.68515268 6.40904064