aluminum,l Al need abbrev Al(1) JA98 13.Aug.24 1721.1 2524.4 9.452 need vol 16.230521 -2.097552 2.324527 -214.449479 1800.00 aluminum bromid,l AlBr3 need abbrev Al(1)Br(3) JA98 13.Aug.24 -116262.4 -119832.9 49.350 0.0 29.867352 0.000000 -0.000000 0.000000 1500.00 aluminum chlori,l AlCl3 need abbrev Al(1)Cl(3) JA98 13.Aug.24 -147744.0 -161282.3 41.326 0.0 30.000000 0.000000 0.000000 0.000000 1500.00 aluminum fluori,l AlF3 need abbrev Al(1)F(3) JA98 13.Aug.24 -323153.4 -340047.8 22.796 0.0 18.305212 3.234246 -0.675130 82.908873 1800.00 lithium hexaflu,l Li3AlF6 need abbrev Al(1)F(6)Li(3) JA98 13.Aug.24 -758869.3 -792935.0 58.759 0.0 292.280072 -48.242369 66.457903 -5247.039504 1800.00 cryolite,l Na3AlF6 need abbrev Al(1)F(6)Na(3) JA98 13.Aug.24 -739942.9 -775925.4 68.370 0.0 387.313650 -67.798743 107.120837 -7515.706645 1800.00 aluminum iodide,l AlI3 need abbrev Al(1)I(3) JA98 13.Aug.24 -70686.4 -69178.8 53.453 0.0 29.000000 0.000000 0.000000 0.000000 1800.00 lithium aluminu,l LiAlO2 need abbrev Al(1)Li(1)O(2) JA98 13.Aug.24 -252727.5 -264756.0 22.397 0.0 -4.707070 12.637257 -13.784563 562.273440 1800.00 beryllium alumi,l BeAl2O4 need abbrev Al(2)Be(1)O(4) JA98 13.Aug.24 -492238.5 -517170.7 30.212 0.0 -68.042366 43.649062 -42.717964 2206.946123 1800.00 magnesium alumi,l MgAl2O4 need abbrev Al(2)Mg(1)O(4) JA98 13.Aug.24 -479881.9 -503472.0 40.266 0.0 20.678667 13.099465 -13.636599 317.930389 1800.00 aluminum oxide,l Al2O3 need abbrev Al(2)O(3) JA98 13.Aug.24 -366162.8 -387324.8 16.085 0.0 -60.889503 38.768000 -30.462583 1766.853879 1800.00 chiolite,l Na5Al3F14 need abbrev Al(3)F(14)Na(5) JA98 13.Aug.24 -1704309.8 -1791923.5 127.181 0.0 1111.204825 -211.932230 296.940017 -21993.634336 1800.00 beryllium alumi,l BeAl6O10 need abbrev Al(6)Be(1)O(10) JA98 13.Aug.24 -1203150.3 -1266566.0 75.264 0.0 -95.919255 82.048822 -81.212623 3892.673584 1800.00 boron,l B need abbrev B(1) JA98 13.Aug.24 10217.3 11693.8 6.347 0.0 5.412567 1.254863 -1.867384 -18.011161 1800.00 tribromoborane,l BBr3 need abbrev B(1)Br(3) JA98 13.Aug.24 -56623.8 -57000.0 54.700 0.0 30.599904 0.000000 0.000000 0.000000 1000.00 potassium tetra,l KBF4 need abbrev B(1)F(4)K(1) JA98 13.Aug.24 -423573.6 -446800.9 35.882 0.0 39.941922 -0.000000 0.000000 -0.000000 1500.00 potassium borat,l KBO2 need abbrev B(1)K(1)O(2) JA98 13.Aug.24 -221060.5 -234400.1 21.141 0.0 140.519691 -22.179461 42.303712 -2847.344266 1800.00 lithium borate,l LiBO2 need abbrev B(1)Li(1)O(2) JA98 13.Aug.24 -226631.5 -239067.6 15.666 0.0 161.351282 -29.121244 45.672328 -3268.110551 1800.00 sodium borate,l NaBO2 need abbrev B(1)Na(1)O(2) JA98 13.Aug.24 -216660.4 -229450.0 19.827 0.0 141.967616 -22.355777 43.304396 -2894.969721 1800.00 boron oxide,l B2O3 need abbrev B(2)O(3) JA98 13.Aug.24 -282390.3 -299560.0 18.748 0.0 78.223260 -13.017564 1.366177 -1061.365579 1800.00 titanium boride,l TiB2 need abbrev B(2)Ti(1) JA98 13.Aug.24 -45933.3 -44940.0 13.472 0.0 17.851776 3.403841 -3.303594 -79.078265 1800.00 zirconium borid,l ZrB2 need abbrev B(2)Zr(1) JA98 13.Aug.24 -54748.3 -53736.1 15.474 0.0 15.551774 2.034716 -4.273920 2.775667 1800.00 potassium borat,l K2B4O7 need abbrev B(4)K(2)O(7) JA98 13.Aug.24 -740952.0 -786099.9 56.673 0.0 411.859257 -52.958705 117.231507 -8398.340308 1800.00 lithium borate,l Li2B4O7 need abbrev B(4)Li(2)O(7) JA98 13.Aug.24 -748334.1 -792952.9 41.438 0.0 539.385776 -93.133193 164.070855 -11253.926619 1800.00 sodium borate,l Na2B4O7 need abbrev B(4)Na(2)O(7) JA98 13.Aug.24 -732068.1 -778359.9 46.519 0.0 494.597956 -89.934870 136.910635 -9946.486313 1800.00 pentaborane,l B5H9 need abbrev B(5)H(9) JA98 13.Aug.24 41088.2 10240.0 44.056 0.0 176.463478 -21.441340 32.481753 -2935.880490 1500.00 potassium borat,l K2B8O13 need abbrev B(8)K(2)O(13) JA98 13.Aug.24 -1323448.6 -1409477.3 72.230 0.0 518.372328 -88.763540 86.592815 -8853.754847 1800.00 decaborane,l B10H14 need abbrev B(10)H(14) JA98 13.Aug.24 50896.3 -1704.8 56.151 0.0 209.102893 -3.990717 4.474076 -2745.710086 1500.00 barium,l Ba need abbrev Ba(1) JA98 13.Aug.24 917.1 1191.4 15.853 0.0 8.912300 -1.908202 -9.674027 147.774884 1800.00 barium bromide,l BaBr2 need abbrev Ba(1)Br(2) JA98 13.Aug.24 -171486.6 -174520.3 41.135 0.0 67.345405 -9.041595 17.374884 -1132.405418 1800.00 barium chloride,l BaCl2 need abbrev Ba(1)Cl(2) JA98 13.Aug.24 -188843.0 -198964.4 34.302 0.0 78.815745 -10.956402 23.082062 -1437.161587 1800.00 barium fluoride,l BaF2 need abbrev Ba(1)F(2) JA98 13.Aug.24 -269683.8 -279946.0 28.980 0.0 59.294799 -7.241733 14.611488 -968.082062 1800.00 barium hydroxid,l Ba(OH)2 need abbrev Ba(1)H(2)O(2) JA98 13.Aug.24 -203668.3 -223260.8 29.483 0.0 32.880333 -0.787527 -12.996405 101.012339 1800.00 barium iodide,l BaI2 need abbrev Ba(1)I(2) JA98 13.Aug.24 -140389.6 -140029.6 43.898 0.0 90.226326 -15.171004 22.080202 -1588.964113 1800.00 barium oxide,l BaO need abbrev Ba(1)O(1) JA98 13.Aug.24 -112620.7 -117501.7 23.077 0.0 5.157963 4.076699 -3.212678 146.609585 1800.00 beryllium,l Be need abbrev Be(1) JA98 13.Aug.24 2986.9 3706.5 4.670 0.0 11.179228 -0.657212 0.365450 -128.614013 1800.00 beryllium chlor,l BeCl2 need abbrev Be(1)Cl(2) JA98 13.Aug.24 -106538.7 -117426.6 19.055 0.0 47.970766 -6.205738 -10.520241 -349.067625 1800.00 beryllium fluor,l BeF2 need abbrev Be(1)F(2) JA98 13.Aug.24 -233421.8 -244275.3 14.321 0.0 16.026789 6.645368 -2.184627 -62.702743 1800.00 lithium trifluo,l LiBeF3 need abbrev Be(1)F(3)Li(1) JA98 13.Aug.24 -374149.6 -390612.6 26.692 0.0 34.823225 -0.941198 -23.136072 219.036820 1800.00 lithium tetrafl,l Li2BeF4 need abbrev Be(1)F(4)Li(2) JA98 13.Aug.24 -514122.4 -535628.1 40.964 0.0 130.138834 -20.349897 4.941796 -1696.964055 1800.00 beryllium iodid,l BeI2 need abbrev Be(1)I(2) JA98 13.Aug.24 -42876.7 -42633.1 30.832 0.0 33.669539 -3.469817 -12.108252 -50.691188 1500.00 beryllium oxide,l BeO need abbrev Be(1)O(1) JA98 13.Aug.24 -124288.0 -129709.6 8.588 0.0 16.642763 0.005688 -1.727656 -148.621817 1800.00 beryllium nitri,l Be3N2 need abbrev Be(3)N(2) JA98 13.Aug.24 -103530.6 -116390.8 9.430 0.0 32.000000 0.000000 0.000000 0.000000 1800.00 potassium bromi,l KBr need abbrev Br(1)K(1) JA98 13.Aug.24 -87473.0 -89983.7 25.225 0.0 16.700048 0.000000 0.000000 0.000000 1800.00 lithium bromide,l LiBr need abbrev Br(1)Li(1) JA98 13.Aug.24 -79370.9 -80838.0 20.221 0.0 15.599904 0.000000 0.000000 0.000000 1800.00 sodium bromide,l NaBr need abbrev Br(1)Na(1) JA98 13.Aug.24 -79452.0 -81104.9 24.943 0.0 14.900096 0.000000 -0.000000 0.000000 1800.00 calcium bromide,l CaBr2 need abbrev Br(2)Ca(1) JA98 13.Aug.24 -155185.0 -158458.2 35.340 0.0 95.151847 -15.454863 26.836022 -1770.765900 1800.00 iron bromide,l FeBr2 need abbrev Br(2)Fe(1) JA98 13.Aug.24 -49707.9 -50431.4 40.482 0.0 25.500000 0.000000 0.000000 0.000000 1800.00 mercury bromide,l HgBr2 need abbrev Br(2)Hg(1) JA98 13.Aug.24 -34864.7 -37434.5 45.930 0.0 24.400096 -0.000000 0.000000 -0.000000 1500.00 magnesium bromi,l MgBr2 need abbrev Br(2)Mg(1) JA98 13.Aug.24 -114760.5 -117210.3 35.970 0.0 73.418201 -11.111313 17.597353 -1247.669695 1800.00 lead bromide,l PbBr2 need abbrev Br(2)Pb(1) JA98 13.Aug.24 -60840.8 -63913.0 41.558 0.0 32.289824 -2.162204 -7.972121 -71.012143 1800.00 strontium bromi,l SrBr2 need abbrev Br(2)Sr(1) JA98 13.Aug.24 -164741.9 -168522.5 37.008 0.0 95.343548 -16.415746 22.479057 -1682.741503 1800.00 zirconium bromi,l ZrBr2 need abbrev Br(2)Zr(1) JA98 13.Aug.24 -81316.9 -81819.6 43.983 0.0 21.750000 0.000000 0.000000 0.000000 1800.00 tetrabromosilan,l SiBr4 need abbrev Br(4)Si(1) JA98 13.Aug.24 -106093.7 -109300.0 66.500 0.0 35.000000 0.000000 -0.000000 0.000000 800.00 titanium bromid,l TiBr4 need abbrev Br(4)Ti(1) JA98 13.Aug.24 -141046.4 -144680.9 67.918 0.0 36.299952 0.000000 0.000000 0.000000 1000.00 niobium bromide,l NbBr5 need abbrev Br(5)Nb(1) JA98 13.Aug.24 -120087.5 -130275.8 65.489 0.0 57.566541 -42.730245 -49.952799 786.416214 900.00 tungsten bromid,l WBr5 need abbrev Br(5)W(1) JA98 13.Aug.24 -62698.4 -71237.8 70.110 0.0 43.500000 0.000000 0.000000 0.000000 1000.00 boron carbide,l B4C need abbrev C(1)B(4) JA98 13.Aug.24 9525.6 12400.8 16.593 0.0 22.961379 5.474683 -10.444067 -1.142931 1800.00 beryllium carbi,l Be2C need abbrev C(1)Be(2) JA98 13.Aug.24 -5426.4 -3798.5 11.345 0.0 38.811110 -0.026429 11.044027 -703.087401 1800.00 potassium cyani,l KCN need abbrev C(1)K(1)N(1) JA98 13.Aug.24 -22619.0 -24892.0 32.103 0.0 18.000000 -0.000000 0.000000 -0.000000 1800.00 potassium carbo,l K2CO3 need abbrev C(1)K(2)O(3) JA98 13.Aug.24 -250809.0 -270222.0 40.720 0.0 175.025415 -28.625767 42.407876 -3221.765374 1800.00 lithium carbona,l Li2CO3 need abbrev C(1)Li(2)O(3) JA98 13.Aug.24 -263673.5 -280851.6 31.206 0.0 138.060340 -23.951874 19.333122 -2247.155263 1800.00 sodium cyanide,l NaCN need abbrev C(1)N(1)Na(1) JA98 13.Aug.24 -18212.5 -20171.6 29.997 0.0 41.135081 -5.390393 7.833840 -551.781017 1800.00 sodium carbonat,l Na2CO3 need abbrev C(1)Na(2)O(3) JA98 13.Aug.24 -246417.5 -264941.4 37.386 0.0 119.218996 -19.479575 11.416551 -1732.198255 1800.00 tantalum carbid,l TaC need abbrev C(1)Ta(1) JA98 13.Aug.24 -9616.6 -8115.4 16.319 0.0 11.244557 1.625285 -1.830352 -15.267351 1800.00 titanium carbid,l TiC need abbrev C(1)Ti(1) JA98 13.Aug.24 -26669.5 -25892.4 11.329 0.0 8.541766 2.000090 -4.501474 68.310831 1800.00 zirconium carbi,l ZrC need abbrev C(1)Zr(1) JA98 13.Aug.24 -29051.1 -28412.3 12.805 0.0 15.690678 -0.089560 -1.570700 -83.802428 1800.00 nickel carbonyl,l Ni(CO)4 need abbrev C(4)Ni(1)O(4) JA98 13.Aug.24 -140769.6 -151000.0 76.377 0.0 44.758004 13.158764 0.027608 -1.977409 700.00 iron carbonyl,l Fe(CO)5 need abbrev C(5)Fe(1)O(5) JA98 13.Aug.24 -166581.0 -183099.9 80.564 0.0 55.875956 0.000000 0.000000 0.000000 700.00 calcium,l Ca need abbrev Ca(1) JA98 13.Aug.24 1581.7 1861.4 10.877 0.0 8.365201 0.000000 0.000000 0.000000 1800.00 calcium chlorid,l CaCl2 need abbrev Ca(1)Cl(2) JA98 13.Aug.24 -174979.7 -185012.9 29.605 0.0 76.173659 -11.791259 19.878502 -1336.987019 1800.00 calcium fluorid,l CaF2 need abbrev Ca(1)F(2) JA98 13.Aug.24 -272659.2 -283476.8 22.125 0.0 49.075933 -4.267664 10.705041 -746.424696 1800.00 calcium iodide,l CaI2 need abbrev Ca(1)I(2) JA98 13.Aug.24 -121055.0 -119543.5 42.768 0.0 69.370589 -10.311416 16.666691 -1148.312256 1800.00 calcium oxide,l CaO need abbrev Ca(1)O(1) JA98 13.Aug.24 -127374.5 -133206.3 14.895 0.0 12.526341 0.876822 -1.801134 -12.011849 1800.00 cesium chloride,l CsCl need abbrev Cl(1)Cs(1) JA98 13.Aug.24 -97072.2 -103840.3 24.309 0.0 18.500000 0.000000 0.000000 0.000000 1800.00 copper chloride,l CuCl need abbrev Cl(1)Cu(1) JA98 13.Aug.24 -27721.6 -31352.3 22.407 0.0 16.000000 0.000000 0.000000 0.000000 1800.00 iodine chloride,l ICl need abbrev Cl(1)I(1) JA98 13.Aug.24 -3336.0 -5719.2 32.545 0.0 29.181840 -10.540612 0.771549 -38.631260 1000.00 potassium chlor,l KCl need abbrev Cl(1)K(1) JA98 13.Aug.24 -94428.8 -100810.5 20.712 0.0 17.590105 0.000000 0.000000 0.000000 1800.00 lithium chlorid,l LiCl need abbrev Cl(1)Li(1) JA98 13.Aug.24 -88961.3 -93392.7 18.746 0.0 37.037373 -7.428303 2.449816 -453.961104 1800.00 lithium perchlo,l LiClO4 need abbrev Cl(1)Li(1)O(4) JA98 13.Aug.24 -58120.9 -85648.9 39.343 0.0 38.500000 0.000000 -0.000000 0.000000 1500.00 sodium chloride,l NaCl need abbrev Cl(1)Na(1) JA98 13.Aug.24 -87396.5 -92237.8 22.719 0.0 55.364733 -9.761202 13.906940 -965.570281 1800.00 cobalt chloride,l CoCl2 need abbrev Cl(2)Co(1) JA98 13.Aug.24 -57473.5 -64893.4 35.617 0.0 54.269190 -7.073143 10.720299 -783.415746 1800.00 iron chloride,l FeCl2 need abbrev Cl(2)Fe(1) JA98 13.Aug.24 -66535.1 -74411.1 33.431 0.0 24.419933 0.000000 0.000000 0.000000 1800.00 mercury chlorid,l HgCl2 need abbrev Cl(2)Hg(1) JA98 13.Aug.24 -41367.1 -50961.3 39.310 0.0 24.400096 0.000000 -0.000000 0.000000 1500.00 magnesium chlor,l MgCl2 need abbrev Cl(2)Mg(1) JA98 13.Aug.24 -134782.3 -143780.4 30.946 0.0 44.860887 -5.754484 5.275079 -554.007084 1800.00 nickel chloride,l NiCl2 need abbrev Cl(2)Ni(1) JA98 13.Aug.24 -48604.7 -55811.9 36.283 0.0 57.900036 -6.595677 14.144534 -940.207656 1800.00 lead chloride,l PbCl2 need abbrev Cl(2)Pb(1) JA98 13.Aug.24 -72696.0 -82278.0 36.663 0.0 62.286525 -9.406015 6.147541 -834.613168 1800.00 sulfur chloride,l SCl2 need abbrev Cl(2)S(1) JA98 13.Aug.24 -6808.1 -11900.1 43.900 0.0 21.750000 -0.000000 0.000000 -0.000000 800.00 sulfur chloride,l ClSSCl need abbrev Cl(2)S(2) JA98 13.Aug.24 -9386.0 -13900.1 53.500 0.0 29.706023 -0.000000 0.000000 -0.000000 1000.00 strontium chlor,l SrCl2 need abbrev Cl(2)Sr(1) JA98 13.Aug.24 -182296.8 -192483.5 32.462 0.0 66.866785 -9.172485 16.166252 -1106.448077 1800.00 zirconium chlor,l ZrCl2 need abbrev Cl(2)Zr(1) JA98 13.Aug.24 -88435.7 -98373.3 29.277 0.0 21.750000 0.000000 0.000000 0.000000 1800.00 iron chloride,l FeCl3 need abbrev Cl(3)Fe(1) JA98 13.Aug.24 -75221.8 -86714.9 47.958 0.0 32.000000 0.000000 -0.000000 0.000000 1500.00 molybdenum chlo,l MoCl4 need abbrev Cl(4)Mo(1) JA98 13.Aug.24 -94285.4 -110620.7 58.682 0.0 35.000000 -0.000000 0.000000 -0.000000 1500.00 tungsten chlori,l OWCl4 need abbrev Cl(4)O(1)W(1) JA98 13.Aug.24 -127349.9 -150710.6 60.603 0.0 43.500000 -0.000000 0.000000 -0.000000 1000.00 titanium chlori,l TiCl4 need abbrev Cl(4)Ti(1) JA98 13.Aug.24 -176199.6 -192200.0 60.320 0.0 33.897113 2.228592 -0.067055 3.770073 1000.00 molybdenum chlo,l MoCl5 need abbrev Cl(5)Mo(1) JA98 13.Aug.24 -99652.0 -121920.2 65.441 0.0 42.000000 0.000000 -0.000000 0.000000 1200.00 niobium chlorid,l NbCl5 need abbrev Cl(5)Nb(1) JA98 13.Aug.24 -161092.7 -184836.0 62.373 0.0 132.589237 -79.111560 -35.300901 -604.724169 800.00 tantalum chlori,l TaCl5 need abbrev Cl(5)Ta(1) JA98 13.Aug.24 -175824.3 -199413.7 64.086 0.0 129.801048 -77.483051 -35.492723 -560.859547 800.00 tungsten chlori,l WCl5 need abbrev Cl(5)W(1) JA98 13.Aug.24 -94039.7 -118400.3 59.392 0.0 43.500000 0.000000 -0.000000 0.000000 1500.00 tungsten chlori,l WCl6 need abbrev Cl(6)W(1) JA98 13.Aug.24 -106373.8 -136091.1 68.085 0.0 48.000000 0.000000 -0.000000 0.000000 1500.00 cobalt,l Co need abbrev Co(1) JA98 13.Aug.24 3524.1 4303.1 9.799 0.0 23.571270 -2.488391 5.854775 -403.030346 1800.00 cobalt fluoride,l CoF2 need abbrev Co(1)F(2) JA98 13.Aug.24 -141963.9 -152411.8 20.611 0.0 25.000000 -0.000000 0.000000 -0.000000 1800.00 chromium,l Cr need abbrev Cr(1) JA98 13.Aug.24 5333.7 6230.4 8.653 0.0 9.582895 1.512345 1.578289 -105.700109 1800.00 chromium oxide,l Cr2O3 need abbrev Cr(2)O(3) JA98 13.Aug.24 -227054.7 -243398.9 30.018 0.0 12.542660 7.060346 -10.280946 365.276713 1800.00 cesium,l Cs need abbrev Cs(1) JA98 13.Aug.24 5.7 498.8 22.005 0.0 7.095940 0.230182 0.465743 1.132896 1500.00 cesium fluoride,l CsF need abbrev Cs(1)F(1) JA98 13.Aug.24 -123110.4 -129983.0 21.534 0.0 17.700048 0.000000 0.000000 0.000000 1800.00 cesium hydroxid,l CsOH need abbrev Cs(1)H(1)O(1) JA98 13.Aug.24 -87441.4 -97029.2 28.325 0.0 19.500000 0.000000 0.000000 0.000000 1800.00 cesium sulfate,l Cs2SO4 need abbrev Cs(2)O(4)S(1) JA98 13.Aug.24 -308546.4 -334641.3 58.903 0.0 137.165931 -22.930791 19.556508 -2076.269533 1800.00 copper,l Cu need abbrev Cu(1) JA98 13.Aug.24 2231.4 2833.9 9.947 0.0 15.308603 -1.229743 3.458168 -222.414089 1800.00 copper fluoride,l CuF2 need abbrev Cu(1)F(2) JA98 13.Aug.24 -108521.3 -116599.9 29.299 0.0 64.089000 -9.465917 11.615360 -1012.338889 1800.00 copper oxide,l Cu2O need abbrev Cu(2)O(1) JA98 13.Aug.24 -23992.4 -26767.4 31.060 0.0 44.704238 -2.103294 10.739282 -707.098789 1800.00 potassium fluor,l KF need abbrev F(1)K(1) JA98 13.Aug.24 -125506.7 -132520.8 16.165 0.0 17.200048 -0.000000 0.000000 -0.000000 1800.00 lithium fluorid,l LiF need abbrev F(1)Li(1) JA98 13.Aug.24 -136844.6 -143081.0 10.268 0.0 15.340105 0.000000 0.000000 0.000000 1800.00 sodium fluoride,l NaF need abbrev F(1)Na(1) JA98 13.Aug.24 -124889.1 -130545.9 17.558 0.0 54.875265 -8.687270 15.397107 -1004.290845 1800.00 iron fluoride,l FeF2 need abbrev F(2)Fe(1) JA98 13.Aug.24 -151417.8 -161221.1 22.117 0.0 23.500000 -0.000000 0.000000 -0.000000 1800.00 potassium fluor,l K(HF2) need abbrev F(2)H(1)K(1) JA98 13.Aug.24 -204811.7 -219066.2 31.731 0.0 -2.053001 6.200637 -19.365664 715.851180 1800.00 mercury fluorid,l HgF2 need abbrev F(2)Hg(1) JA98 13.Aug.24 -86470.6 -96772.7 32.086 0.0 68.276651 -10.754980 13.952579 -1086.906822 1800.00 magnesium fluor,l MgF2 need abbrev F(2)Mg(1) JA98 13.Aug.24 -245931.4 -256299.2 21.503 0.0 35.759285 -1.079635 5.227183 -456.530277 1800.00 lead fluoride,l PbF2 need abbrev F(2)Pb(1) JA98 13.Aug.24 -148082.9 -157820.3 31.292 0.0 99.409740 -18.330015 26.661822 -1829.951308 1500.00 strontium fluor,l SrF2 need abbrev F(2)Sr(1) JA98 13.Aug.24 -269504.5 -280125.0 26.158 0.0 35.446895 -0.495110 6.694162 -446.929640 1800.00 zirconium fluor,l ZrF2 need abbrev F(2)Zr(1) JA98 13.Aug.24 -213902.5 -223936.7 24.103 0.0 70.947480 -10.023367 18.509831 -1256.961229 1800.00 tungsten fluori,l WF4O need abbrev F(4)O(1)W(1) JA98 13.Aug.24 -310075.3 -335864.0 42.762 0.0 43.500000 0.000000 -0.000000 0.000000 1000.00 molybdenum fluo,l MoF6 need abbrev F(6)Mo(1) JA98 13.Aug.24 -352096.1 -378980.9 62.068 0.0 28.186062 41.575169 -0.000150 0.008137 1000.00 tungsten fluori,l WF6 need abbrev F(6)W(1) JA98 13.Aug.24 -389949.6 -417870.0 59.564 0.0 40.500000 0.000000 0.000000 0.000000 1000.00 iron,l Fe need abbrev Fe(1) JA98 13.Aug.24 2432.4 2962.5 8.309 0.0 29.086589 -3.232705 7.408384 -523.175152 1800.00 iron iodide,l FeI2 need abbrev Fe(1)I(2) JA98 13.Aug.24 -20683.6 -16980.4 46.709 0.0 27.000000 0.000000 -0.000000 0.000000 1800.00 iron oxide,l FeO need abbrev Fe(1)O(1) JA98 13.Aug.24 -55757.4 -59639.6 18.025 0.0 19.471484 1.228578 3.521578 -210.335030 1800.00 iron sulfide,l FeS need abbrev Fe(1)S(1) JA98 13.Aug.24 -18116.2 -16446.2 19.792 0.0 -59.861490 18.790652 -35.611854 1853.494576 1800.00 gallium,l Ga need abbrev Ga(1) JA98 13.Aug.24 21.0 1333.2 14.162 0.0 7.238523 -0.179820 0.998434 -25.567170 1800.00 potassium hydro,l KOH need abbrev H(1)K(1)O(1) JA98 13.Aug.24 -88949.8 -98638.9 23.092 0.0 19.863050 0.000000 0.000000 0.000000 1800.00 lithium hydride,l LiH need abbrev H(1)Li(1) JA98 13.Aug.24 -13429.5 -18574.1 5.312 0.0 14.900096 0.000000 -0.000000 0.000000 1800.00 lithium hydroxi,l LiOH need abbrev H(1)Li(1)O(1) JA98 13.Aug.24 -102769.8 -113389.6 11.465 0.0 20.814054 0.000000 0.000000 0.000000 1800.00 sodium hydroxid,l NaOH need abbrev H(1)Na(1)O(1) JA98 13.Aug.24 -89412.0 -99636.2 18.138 0.0 21.320196 -1.371715 -0.035028 2.023006 1800.00 water,l H2O need abbrev H(2)O(1) JA98 13.Aug.24 -56678.1 -68315.0 16.718 0.0 -130.043134 102.494359 -17.145712 2361.604879 500.00 strontium hydro,l Sr(OH)2 need abbrev H(2)O(2)Sr(1) JA98 13.Aug.24 -208650.3 -228801.1 25.989 0.0 102.886005 -17.650966 5.097526 -1489.492921 1800.00 phosphoric acid,l H3PO4 need abbrev H(3)O(4)P(1) JA98 13.Aug.24 -268546.1 -303934.8 36.036 0.0 13.198332 72.000697 -0.000265 0.032227 1000.00 hydrazine,l N2H4 need abbrev H(4)N(2) JA98 13.Aug.24 35717.0 12099.9 29.050 0.0 21.306310 20.320544 1.546045 -94.699366 800.00 hafnium,l Hf need abbrev Hf(1) JA98 13.Aug.24 9022.0 11044.2 17.194 0.0 3.583495 2.206869 -0.000036 0.003421 1800.00 mercury iodide,l HgI2 need abbrev Hg(1)I(2) JA98 13.Aug.24 -22536.1 -20862.1 51.545 0.0 -6.810555 7.873551 -20.535745 796.952790 1500.00 mercury iodide,l Hg2I2 need abbrev Hg(2)I(2) JA98 13.Aug.24 -23918.0 -23557.4 65.310 0.0 32.599904 0.000000 -0.000000 0.000000 1500.00 potassium iodid,l KI need abbrev I(1)K(1) JA98 13.Aug.24 -74156.1 -74772.0 27.270 0.0 17.299952 0.000000 0.000000 0.000000 1800.00 lithium iodide,l LiI need abbrev I(1)Li(1) JA98 13.Aug.24 -62563.1 -61746.9 23.569 0.0 15.099904 -0.000000 0.000000 -0.000000 1800.00 sodium iodide,l NaI need abbrev I(1)Na(1) JA98 13.Aug.24 -64497.1 -63696.9 28.861 0.0 32.964323 -4.314911 5.022017 -429.691942 1800.00 iodine,l I2 need abbrev I(2) JA98 13.Aug.24 794.0 3232.1 35.936 0.0 19.280354 0.000000 0.000000 0.000000 1000.00 magnesium iodid,l MgI2 need abbrev I(2)Mg(1) JA98 13.Aug.24 -82293.5 -81800.2 37.222 0.0 58.817702 -8.615500 9.883932 -855.582207 1800.00 lead iodide,l PbI2 need abbrev I(2)Pb(1) JA98 13.Aug.24 -38967.0 -37686.2 47.539 0.0 53.499577 -8.894319 0.453132 -573.749559 1500.00 strontium iodid,l SrI2 need abbrev I(2)Sr(1) JA98 13.Aug.24 -131196.9 -131153.9 41.214 0.0 39.837864 -4.065911 -3.877087 -277.231096 1800.00 zirconium iodid,l ZrI2 need abbrev I(2)Zr(1) JA98 13.Aug.24 -58204.8 -55984.5 44.495 0.0 -13.449589 26.772002 -1.103966 508.103079 1800.00 tetraiodosilane,l SiI4 need abbrev I(4)Si(1) JA98 13.Aug.24 -44810.0 -41731.1 70.342 0.0 35.247547 9.870815 -0.000499 0.051609 700.00 titanium iodide,l TiI4 need abbrev I(4)Ti(1) JA98 13.Aug.24 -86726.3 -83249.0 74.532 0.0 37.400096 0.000000 0.000000 0.000000 1500.00 potassium,l K need abbrev K(1) JA98 13.Aug.24 62.9 542.5 17.066 0.0 -3.163920 4.165484 -1.906109 204.745919 1500.00 potassium silic,l K2SiO3 need abbrev K(2)O(3)Si(1) JA98 13.Aug.24 -338983.3 -358339.1 44.038 0.0 88.629457 -11.462277 5.918200 -1100.054603 1800.00 potassium sulfa,l K2SO4 need abbrev K(2)O(4)S(1) JA98 13.Aug.24 -307427.8 -333094.6 50.551 0.0 116.614409 -17.186143 14.160658 -1660.955931 1800.00 potassium sulfi,l K2S need abbrev K(2)S(1) JA98 13.Aug.24 -81375.7 -82816.9 33.741 0.0 61.150944 -8.043391 14.366664 -982.834385 1800.00 lithium,l Li need abbrev Li(1) JA98 13.Aug.24 223.0 568.8 8.111 0.0 5.472807 0.258660 -0.169028 36.876209 1800.00 lithium oxide,l Li2O need abbrev Li(2)O(1) JA98 13.Aug.24 -124699.8 -132229.2 13.165 0.0 73.549446 -12.387276 11.343687 -1205.384402 1800.00 lithium silicat,l Li2SiO3 need abbrev Li(2)O(3)Si(1) JA98 13.Aug.24 -367870.7 -388439.5 22.960 0.0 74.353348 -5.896086 8.601603 -1001.065383 1800.00 lithium titaniu,l Li2TiO3 need abbrev Li(2)O(3)Ti(1) JA98 13.Aug.24 -356721.6 -374464.6 35.291 0.0 10.976246 17.702556 -8.679716 345.666766 1800.00 lithium sulfate,l Li2SO4 need abbrev Li(2)O(4)S(1) JA98 13.Aug.24 -309770.6 -334439.8 36.886 0.0 123.755958 -19.133579 11.599498 -1784.415712 1800.00 lithium silicat,l Li2Si2O5 need abbrev Li(2)O(5)Si(2) JA98 13.Aug.24 -568682.4 -600637.7 38.299 0.0 134.849980 -17.164150 12.276809 -1904.657441 1800.00 magnesium,l Mg need abbrev Mg(1) JA98 13.Aug.24 1017.2 1144.8 8.237 0.0 8.200048 -0.000000 0.000000 -0.000000 1800.00 magnesium oxide,l MgO need abbrev Mg(1)O(1) JA98 13.Aug.24 -121105.9 -127296.6 11.560 0.0 13.126188 0.531355 -1.937278 -38.700341 1800.00 magnesium silic,l MgSiO3 need abbrev Mg(1)O(3)Si(1) JA98 13.Aug.24 -338275.8 -357280.6 22.112 0.0 90.028487 -10.353699 20.634271 -1557.246527 1800.00 magnesium titan,l MgTiO3 need abbrev Mg(1)O(3)Ti(1) JA98 13.Aug.24 -339409.9 -357942.4 26.549 0.0 2.382341 15.192842 -11.371475 480.429352 1800.00 magnesium sulfa,l MgSO4 need abbrev Mg(1)O(4)S(1) JA98 13.Aug.24 -271369.0 -297941.4 24.408 0.0 96.920803 -12.995159 17.364449 -1543.707426 1800.00 magnesium titan,l MgTi2O5 need abbrev Mg(1)O(5)Ti(2) JA98 13.Aug.24 -540220.4 -569385.0 47.271 0.0 13.604057 22.588300 -11.676399 483.226899 1800.00 magnesium silic,l Mg2SiO4 need abbrev Mg(2)O(4)Si(1) JA98 13.Aug.24 -478762.2 -505229.0 29.408 0.0 25.324012 11.419946 -10.334835 193.722171 1800.00 magnesium titan,l Mg2TiO4 need abbrev Mg(2)O(4)Ti(1) JA98 13.Aug.24 -465284.9 -489084.4 41.207 0.0 6.831482 20.083392 -14.386420 587.809459 1800.00 magnesium silic,l Mg2Si need abbrev Mg(2)Si(1) JA98 13.Aug.24 -3596.6 -795.2 29.511 0.0 22.500000 0.000000 -0.000000 0.000000 1800.00 magnesium phosp,l Mg3P2O8 need abbrev Mg(3)O(8)P(2) JA98 13.Aug.24 -820963.2 -875523.4 56.191 0.0 112.750644 25.573995 24.761042 -1668.524928 1800.00 manganese,l Mn need abbrev Mn(1) JA98 13.Aug.24 3074.3 3893.2 10.397 0.0 18.205993 -0.137323 4.119715 -282.626456 1800.00 molybdenum,l Mo need abbrev Mo(1) JA98 13.Aug.24 8898.9 9935.0 10.312 0.0 1.953959 2.415899 -1.471202 80.736913 1800.00 molybdenum oxid,l MoO3 need abbrev Mo(1)O(3) JA98 13.Aug.24 -152418.5 -168194.8 27.470 0.0 104.883162 -17.174572 25.991412 -1914.660926 1800.00 molybdenum sulf,l Mo2S3 need abbrev Mo(2)S(3) JA98 13.Aug.24 -66584.6 -64604.2 43.301 0.0 50.602025 0.036855 5.776884 -532.794255 1800.00 titanium nitrid,l TiN need abbrev N(1)Ti(1) JA98 13.Aug.24 -58269.6 -63530.8 12.603 0.0 6.388202 2.798501 -4.663304 118.661728 1800.00 zirconium nitri,l ZrN need abbrev N(1)Zr(1) JA98 13.Aug.24 -64336.3 -69490.7 14.900 0.0 11.103782 1.679061 -1.718108 -0.093990 1800.00 nitrogen oxide,l N2O4 need abbrev N(2)O(4) JA98 13.Aug.24 nan 999999.0 50.000 0.0 21.009014 43.128292 -0.038312 4.072471 500.00 sodium,l Na need abbrev Na(1) JA98 13.Aug.24 118.3 575.0 13.829 0.0 -3.669619 3.781811 -2.311677 223.301012 1600.00 sodium oxide,l Na2O need abbrev Na(2)O(1) JA98 13.Aug.24 -80996.7 -89111.6 21.895 0.0 25.000000 0.000000 -0.000000 0.000000 1800.00 sodium silicate,l Na2SiO3 need abbrev Na(2)O(3)Si(1) JA98 13.Aug.24 -341229.4 -361107.8 35.969 0.0 94.300625 -11.362159 13.259996 -1362.955090 1800.00 sodium sulfate,l Na2SO4 need abbrev Na(2)O(4)S(1) JA98 13.Aug.24 -298239.0 -324183.8 43.301 0.0 95.362357 -11.178950 15.751795 -1235.382530 1800.00 sodium silicate,l Na2Si2O5 need abbrev Na(2)O(5)Si(2) JA98 13.Aug.24 -549696.7 -582811.9 45.102 0.0 168.460020 -27.200172 20.920298 -2531.383139 1800.00 sodium sulfide,l Na2S need abbrev Na(2)S(1) JA98 13.Aug.24 -76902.7 -77423.5 30.511 0.0 33.134161 -2.601969 3.425399 -283.328843 1800.00 sodium sulfide,l Na2S2 need abbrev Na(2)S(2) JA98 13.Aug.24 -91230.2 -90849.4 41.196 0.0 55.011076 -7.740966 2.095110 -546.765407 1500.00 niobium,l Nb need abbrev Nb(1) JA98 13.Aug.24 6313.3 7085.8 11.305 0.0 2.322570 2.067833 -1.258533 75.098679 1800.00 niobium oxide,l NbO need abbrev Nb(1)O(1) JA98 13.Aug.24 -76506.9 -80483.5 19.893 0.0 0.513553 5.501099 -3.975826 209.037636 1800.00 niobium oxide,l NbO2 need abbrev Nb(1)O(2) JA98 13.Aug.24 -159300.7 -169902.5 22.188 0.0 56.597963 -6.725366 12.549918 -946.317910 1800.00 niobium oxide,l Nb2O5 need abbrev Nb(2)O(5) JA98 13.Aug.24 -408065.7 -437589.1 40.987 0.0 19.194082 21.050021 -2.413670 156.972444 1800.00 nickel,l Ni need abbrev Ni(1) JA98 13.Aug.24 3349.9 4177.6 9.916 0.0 7.027392 1.927861 0.815189 -38.505571 1800.00 nickel sulfide,l NiS need abbrev Ni(1)S(1) JA98 13.Aug.24 -15680.9 -14931.6 17.314 0.0 60.426985 -8.543543 18.330069 -1155.464058 1800.00 nickel sulfide,l NiS2 need abbrev Ni(1)S(2) JA98 13.Aug.24 -17936.9 -15910.1 29.261 0.0 45.471949 -4.739529 9.706804 -655.705933 1800.00 nickel sulfide,l Ni3S2 need abbrev Ni(3)S(2) JA98 13.Aug.24 -38832.0 -34399.1 51.609 0.0 158.700564 -25.928209 40.682281 -2905.694972 1800.00 lead oxide,l PbO need abbrev O(1)Pb(1) JA98 13.Aug.24 -41641.5 -48338.7 17.537 0.0 15.534654 0.000130 -0.000956 0.021832 1800.00 strontium oxide,l SrO need abbrev O(1)Sr(1) JA98 13.Aug.24 -118118.8 -123635.8 19.323 0.0 13.283300 1.307026 -0.688428 -35.391142 1800.00 titanium oxide,l TiO need abbrev O(1)Ti(1) JA98 13.Aug.24 -112838.4 -118054.3 14.374 0.0 26.618728 -0.964610 4.078913 -367.440021 1800.00 vanadium oxide,l VO need abbrev O(1)V(1) JA98 13.Aug.24 -84202.7 -88647.5 16.524 0.0 28.935795 -2.805627 4.374277 -380.916617 1800.00 silicon oxide,l SiO2 need abbrev O(2)Si(1) JA98 13.Aug.24 -203196.7 -215741.2 11.455 0.0 2.973928 6.599785 -7.690709 244.256007 1800.00 titanium oxide,l TiO2 need abbrev O(2)Ti(1) JA98 13.Aug.24 -202028.9 -213684.3 17.291 0.0 -25.436736 16.526093 -16.223221 893.805849 1800.00 zirconium oxide,l ZrO2 need abbrev O(2)Zr(1) JA98 13.Aug.24 -232471.6 -244539.9 17.843 0.0 33.787701 -4.058719 2.046826 -369.389259 1800.00 titanium oxide,l Ti2O3 need abbrev O(3)Ti(2) JA98 13.Aug.24 -321767.0 -339019.8 30.384 0.0 25.951258 4.314700 -14.065602 193.941513 1800.00 vanadium oxide,l V2O3 need abbrev O(3)V(2) JA98 13.Aug.24 -246043.5 -261246.2 36.389 0.0 20.665800 7.771949 -6.874613 170.405337 1800.00 tungsten oxide,l WO3 need abbrev O(3)W(1) JA98 13.Aug.24 -171675.7 -188555.2 24.739 0.0 59.739098 -2.609977 13.871825 -979.472349 1800.00 vanadium oxide,l V2O4 need abbrev O(4)V(2) JA98 13.Aug.24 -297392.2 -318391.7 41.461 0.0 10.079054 19.757979 -7.357943 366.918618 1800.00 tantalum oxide,l Ta2O5 need abbrev O(5)Ta(2) JA98 13.Aug.24 -438362.1 -467775.1 43.750 0.0 -34.282862 33.542638 -25.850686 1473.194970 1800.00 titanium oxide,l Ti3O5 need abbrev O(5)Ti(3) JA98 13.Aug.24 -520539.9 -547098.2 55.556 0.0 -1.916349 27.501508 -10.578867 813.894186 1800.00 vanadium oxide,l V2O5 need abbrev O(5)V(2) JA98 13.Aug.24 -329415.4 -356407.5 45.879 0.0 80.730214 -9.298154 -0.028878 -809.658204 1800.00 titanium oxide,l Ti4O7 need abbrev O(7)Ti(4) JA98 13.Aug.24 -729458.9 -768650.8 69.566 0.0 -0.086280 35.121065 -29.484709 1251.915914 1800.00 phosphorus,l P need abbrev P(1) JA98 13.Aug.24 9.1 147.0 10.280 0.0 6.292065 -0.000000 0.000000 -0.000000 1800.00 phosphorus sulf,l P4S3 need abbrev P(4)S(3) JA98 13.Aug.24 -48964.9 -52768.6 49.497 0.0 44.000000 0.000000 0.000000 0.000000 1800.00 lead,l Pb need abbrev Pb(1) JA98 13.Aug.24 530.1 1023.7 17.139 0.0 3.546750 0.561864 -2.900064 101.739673 1800.00 lead sulfide,l PbS need abbrev Pb(1)S(1) JA98 13.Aug.24 -20373.3 -20091.8 24.091 0.0 35.874705 -3.424016 9.808690 -585.332907 1800.00 rubidium,l Rb need abbrev Rb(1) JA98 13.Aug.24 24.4 522.0 20.020 0.0 -3.187243 4.182525 -2.320460 211.848086 1600.00 sulfur,l S need abbrev S(1) JA98 13.Aug.24 103.3 443.1 8.801 0.0 -49.841149 14.940805 -28.510816 1422.737379 1500.00 silicon sulfide,l SiS2 need abbrev S(2)Si(1) JA98 13.Aug.24 -49581.3 -49456.0 20.241 0.0 36.877415 -2.863514 6.585367 -428.569772 1800.00 silicon,l Si need abbrev Si(1) JA98 13.Aug.24 9757.6 11584.6 10.626 0.0 6.500000 -0.000000 0.000000 -0.000000 1800.00 strontium,l Sr need abbrev Sr(1) JA98 13.Aug.24 559.3 217.7 12.166 0.0 9.431883 -0.000000 0.000000 -0.000000 1800.00 tantalum,l Ta need abbrev Ta(1) JA98 13.Aug.24 6726.3 7360.2 12.038 0.0 6.793301 0.426116 0.067537 -16.445230 1800.00 titanium,l Ti need abbrev Ti(1) JA98 13.Aug.24 2662.8 3262.9 9.364 0.0 -26.943656 12.693332 -9.394527 693.442126 1800.00 vanadium,l V need abbrev V(1) JA98 13.Aug.24 3618.8 4131.9 8.637 0.0 -16.484782 9.697351 -6.522755 462.503662 1800.00 tungsten,l W need abbrev W(1) JA98 13.Aug.24 10280.8 11208.4 10.917 0.0 5.047423 1.207295 -0.219672 11.184977 1800.00 zinc,l Zn need abbrev Zn(1) JA98 13.Aug.24 911.3 1558.1 12.140 0.0 7.372254 -0.138864 -2.110020 16.684389 1800.00 zirconium,l Zr need abbrev Zr(1) JA98 13.Aug.24 3537.0 4159.7 11.378 0.0 -1.806766 4.858444 -1.737273 143.614290 1800.00