from metal units Step Temp E_pair E_mol TotEng Press 0 70 -21.941917 0 -19.634624 -1307.7246 10 71.516722 -21.741694 0 -19.384407 -1117.527 20 68.623737 -21.119899 0 -18.857969 -565.05712 30 62.216124 -20.152405 0 -18.101678 261.21916 40 66.137243 -19.305351 0 -17.125379 1016.5814 50 70.851907 -18.929387 0 -16.594014 1373.9468 60 66.454549 -18.761537 0 -16.571106 1503.1111 70 64.101334 -18.558949 0 -16.446083 1652.3951 80 67.293553 -18.449313 0 -16.231227 1750.1005 90 67.39894 -18.499033 0 -16.277474 1713.846 100 69.28931 -18.645897 0 -16.362029 1607.2905 110 68.761539 -18.793067 0 -16.526594 1490.6209 120 70.860765 -18.915835 0 -16.58017 1400.0795 130 71.277278 -19.008631 0 -16.659236 1323.3355 140 73.619584 -19.085014 0 -16.658414 1259.0861 150 72.779235 -19.180091 0 -16.78119 1163.0193 160 75.182495 -19.339729 0 -16.861613 1026.3267 170 72.572153 -19.505629 0 -17.113554 867.93181 180 76.279658 -19.666728 0 -17.152448 740.36157 190 72.232663 -19.790461 0 -17.409576 620.90738 200 74.949067 -19.857773 0 -17.387352 573.48042 210 75.460049 -19.89481 0 -17.407546 542.83036 220 70.96699 -19.936206 0 -17.597039 488.981 230 69.868223 -19.988927 0 -17.685977 434.72923 240 68.669708 -20.033672 0 -17.770227 384.8572 250 68.189177 -20.048758 0 -17.801152 363.33714 260 66.223122 -20.032571 0 -17.849768 364.75852 270 64.32952 -19.994325 0 -17.873938 387.38616 280 68.554008 -19.945982 0 -17.68635 443.43485 290 67.594473 -19.874488 0 -17.646484 500.50926 300 68.748275 -19.832132 0 -17.566097 541.61385 310 71.248534 -19.838794 0 -17.490347 546.26382 320 73.795047 -19.845932 0 -17.413549 547.81229 330 76.176814 -19.873222 0 -17.362332 532.92851 340 71.929003 -19.933212 0 -17.562335 469.50763 350 74.375501 -20.024357 0 -17.572841 405.01308 360 73.685888 -20.078474 0 -17.649689 359.49492 370 69.41287 -20.035858 0 -17.747917 380.21157 380 66.674461 -19.981623 0 -17.783944 420.35661 390 64.177508 -19.939388 0 -17.824012 453.23582 400 67.509574 -19.88076 0 -17.655554 514.25904 410 65.655898 -19.838431 0 -17.674325 539.33967 420 64.639512 -19.820057 0 -17.689452 545.82859 430 68.587072 -19.793595 0 -17.532873 575.95337 440 71.738042 -19.768631 0 -17.404049 606.32392 450 73.75296 -19.765879 0 -17.334883 621.94097 460 76.572903 -19.749209 0 -17.225264 653.07324 470 71.388285 -19.716536 0 -17.363483 665.80459 480 72.312948 -19.690588 0 -17.307056 691.69774 490 70.93811 -19.652768 0 -17.314553 718.54666 500 69.742642 -19.62176 0 -17.322949 744.19442 510 67.961964 -19.591697 0 -17.351579 767.80667 520 66.197608 -19.59046 0 -17.408498 765.01152 530 63.846897 -19.623929 0 -17.51945 727.05686 540 68.789693 -19.658105 0 -17.390705 709.45147 550 68.703021 -19.698215 0 -17.433671 669.28245 560 70.295455 -19.78581 0 -17.468778 602.60783 570 71.013876 -19.853043 0 -17.512331 552.20376 580 73.019115 -19.856663 0 -17.449855 556.10293 590 73.523526 -19.829142 0 -17.405709 576.79045 600 75.309215 -19.841517 0 -17.359224 568.73766 610 73.710848 -19.915567 0 -17.485959 500.95899 620 71.373768 -19.969902 0 -17.617327 445.49792 630 69.76905 -19.971755 0 -17.672074 436.02344 640 66.722724 -19.93238 0 -17.73311 458.7049 650 68.220486 -19.861556 0 -17.612918 525.52916 660 65.87528 -19.815363 0 -17.644026 560.8335 670 66.085529 -19.826098 0 -17.647831 557.85584 680 65.771578 -19.84029 0 -17.672371 544.72646 690 65.165904 -19.84385 0 -17.695894 534.21399 700 68.114687 -19.878975 0 -17.633824 510.81452 710 69.259544 -19.903526 0 -17.620639 490.49292 720 73.775714 -19.892848 0 -17.461102 513.21658 730 73.230568 -19.842828 0 -17.42905 552.43377 740 72.201552 -19.760199 0 -17.380339 617.17075 750 74.243766 -19.702929 0 -17.255755 674.98992 760 75.448065 -19.717076 0 -17.230207 675.64809 770 70.897894 -19.719695 0 -17.382805 661.07008 780 68.532827 -19.705572 0 -17.446638 662.18041 790 66.715244 -19.741511 0 -17.542487 623.7495 800 66.869666 -19.793844 0 -17.589731 577.04455 810 66.087774 -19.832366 0 -17.654025 540.52865 820 65.419121 -19.828059 0 -17.671757 543.79473 830 67.857065 -19.792071 0 -17.555411 587.79115 840 70.338236 -19.752121 0 -17.433679 633.52956 850 72.363219 -19.747533 0 -17.362344 643.33521 860 76.507683 -19.794088 0 -17.272293 617.10901 870 72.8085 -19.827071 0 -17.427206 574.88115 880 74.281242 -19.806247 0 -17.357838 595.901 890 74.116503 -19.756063 0 -17.313084 635.50226 900 73.363518 -19.761726 0 -17.343566 628.85907 910 70.691047 -19.811699 0 -17.481627 577.34674 920 68.575666 -19.86411 0 -17.603764 521.79546 930 66.759788 -19.874794 0 -17.674302 498.8107 940 63.077795 -19.87097 0 -17.791841 482.63158 950 68.158888 -19.916338 0 -17.66973 464.03693 960 66.942558 -19.95646 0 -17.749944 431.82339 970 67.241256 -19.973377 0 -17.757015 425.91493 980 69.519559 -19.954091 0 -17.662634 454.65082 990 71.517619 -19.91114 0 -17.553823 498.89632 1000 73.894409 -19.856421 0 -17.420762 553.41962 1010 74.617188 -19.806611 0 -17.347128 597.89652 1020 76.946225 -19.777304 0 -17.241053 630.22951 1030 71.610318 -19.770849 0 -17.410477 615.81835 1040 72.424226 -19.788011 0 -17.400811 601.47794 1050 72.007465 -19.809468 0 -17.436005 576.05073 1060 69.583327 -19.852047 0 -17.558488 528.33392 1070 67.825092 -19.877329 0 -17.641723 500.22716 1080 64.736183 -19.842106 0 -17.708315 518.9482 1090 67.114879 -19.750087 0 -17.537891 603.49571 1100 65.304865 -19.657697 0 -17.505161 673.3274 1110 67.704869 -19.644243 0 -17.4126 695.30927 1120 69.637426 -19.681416 0 -17.386074 674.49743 1130 72.145078 -19.734589 0 -17.356591 641.85834 1140 73.682661 -19.812622 0 -17.383943 586.39059 1150 73.592036 -19.872073 0 -17.446381 540.31791 1160 73.588879 -19.87828 0 -17.452692 535.98648 1170 74.351596 -19.893964 0 -17.443236 527.14842 1180 74.604866 -19.901746 0 -17.44267 519.66728 1190 70.68938 -19.891391 0 -17.561374 508.21391 1200 69.02659 -19.909348 0 -17.634139 482.74574 1210 67.519199 -19.944212 0 -17.718689 448.71253 1220 64.206781 -19.913806 0 -17.797465 463.40628 1230 68.705032 -19.786386 0 -17.521776 582.30563 1240 64.687343 -19.654532 0 -17.522351 676.12446 1250 67.739501 -19.644484 0 -17.411699 700.31273 1260 66.975887 -19.720844 0 -17.513229 642.10572 1270 67.800096 -19.795192 0 -17.560411 588.06723 1280 68.846796 -19.836111 0 -17.566829 559.73587 1290 70.336788 -19.8396 0 -17.521205 562.62524 1300 71.64546 -19.81124 0 -17.44971 589.328 1310 74.285595 -19.774892 0 -17.32634 627.97665 1320 75.630351 -19.761999 0 -17.269121 645.5802 1330 75.264361 -19.764892 0 -17.284078 645.43602 1340 72.531021 -19.757158 0 -17.366439 643.02953 1350 72.552854 -19.774485 0 -17.383045 626.52774 1360 69.94792 -19.830937 0 -17.525361 566.12564 1370 67.504466 -19.872221 0 -17.647184 515.01776 1380 66.552504 -19.904544 0 -17.710885 476.16391 1390 64.587185 -19.973532 0 -17.844652 409.51721 1400 65.097317 -20.044124 0 -17.89843 356.33979 1410 64.149519 -20.031319 0 -17.916865 368.88754 1420 69.303185 -19.944493 0 -17.660168 464.46494 1430 68.183836 -19.819623 0 -17.572193 566.52848 1440 69.445429 -19.758187 0 -17.469173 624.33063 1450 71.284069 -19.740214 0 -17.390596 645.81848 1460 74.535445 -19.700382 0 -17.243594 686.32022 1470 71.982793 -19.66993 0 -17.297281 697.0599 1480 74.915548 -19.730552 0 -17.261236 654.16484 1490 75.175921 -19.857129 0 -17.37923 550.08241 1500 70.785416 -19.961956 0 -17.628774 447.68889 1510 69.58207 -20.014202 0 -17.720684 399.4049 1520 67.702674 -20.010868 0 -17.779298 395.15925 1530 63.306775 -19.943783 0 -17.857107 434.95857 1540 68.220898 -19.843588 0 -17.594936 536.5091 1550 64.918852 -19.772465 0 -17.632653 589.03009 1560 66.791425 -19.751511 0 -17.549976 616.43255 1570 67.091439 -19.756502 0 -17.545078 613.12997 1580 68.632214 -19.779348 0 -17.517138 599.37787 1590 70.031045 -19.791068 0 -17.482751 594.65644 1600 71.429676 -19.785536 0 -17.431118 605.10089 1610 72.39629 -19.763814 0 -17.377536 626.75668 1620 75.081925 -19.748517 0 -17.273716 650.58004 1630 75.940813 -19.75253 0 -17.249419 651.85192 1640 71.961973 -19.787754 0 -17.415791 607.51079 1650 71.941958 -19.89027 0 -17.518967 521.1501 1660 69.75968 -20.007557 0 -17.708184 414.5982 1670 68.455758 -20.061531 0 -17.805138 363.25301 1680 65.673253 -20.029963 0 -17.865285 377.50369 1690 67.443344 -19.932726 0 -17.709704 461.88663 1700 65.048541 -19.819623 0 -17.675536 546.32451 1710 67.677184 -19.75889 0 -17.528159 608.81573 1720 66.374855 -19.738601 0 -17.550797 626.14154 1730 67.45294 -19.708989 0 -17.48565 656.46242 1740 69.413165 -19.653899 0 -17.365948 704.96228 1750 72.093894 -19.656021 0 -17.27971 709.78899 1760 75.461901 -19.727968 0 -17.240643 666.24684 1770 73.667574 -19.753805 0 -17.325623 644.34719 1780 73.759237 -19.705977 0 -17.274774 689.65416 1790 72.724408 -19.632772 0 -17.235678 749.26611 1800 70.748689 -19.651875 0 -17.319904 727.9529 1810 69.380474 -19.775846 0 -17.488973 619.76776 1820 67.939791 -19.897277 0 -17.657891 508.11005 1830 66.194416 -19.981539 0 -17.799683 426.52782 1840 65.265084 -20.02337 0 -17.872145 385.44576 1850 63.856288 -20.011241 0 -17.906452 387.08685 1860 68.904629 -19.97485 0 -17.703662 430.45985 1870 68.675074 -19.951034 0 -17.687412 445.9122 1880 69.926842 -19.953399 0 -17.648516 447.70428 1890 71.263014 -19.9432 0 -17.594276 462.14271 1900 72.061349 -19.903184 0 -17.527945 499.77406 1910 74.193706 -19.856916 0 -17.411392 549.59079 1920 75.003978 -19.813506 0 -17.341275 593.71793 1930 76.165534 -19.765975 0 -17.255457 638.19745 1940 72.032478 -19.780723 0 -17.406436 609.97116 1950 71.023046 -19.873203 0 -17.532189 527.53764 1960 69.056408 -19.914291 0 -17.638099 479.86874 1970 66.687126 -19.89474 0 -17.696643 481.46632 1980 67.279903 -19.894585 0 -17.676949 486.15452 1990 65.335015 -19.875597 0 -17.722067 500.12907 2000 66.078762 -19.849061 0 -17.671016 528.49595