labels.csv

Polymorph,Temperature,Parameter,Value,Unit
Anatase,0K,HOMO,-7.494000,eV
Anatase,0K,LUMO,-4.337000,eV
Anatase,0K,Eg,3.157000,eV
Anatase,0K,Ef,-5.915400,eV
Anatase,0K,Et,-19260.972500,eV
Anatase,0K,Eta,-71.869000,eV
Anatase,50K,HOMO,-7.600000,eV
Anatase,50K,LUMO,-4.337000,eV
Anatase,50K,Eg,3.263000,eV
Anatase,50K,Ef,-5.968800,eV
Anatase,50K,Et,-19259.665300,eV
Anatase,50K,Eta,-71.864000,eV
Anatase,100K,HOMO,-7.650000,eV
Anatase,100K,LUMO,-4.342000,eV
Anatase,100K,Eg,3.308000,eV
Anatase,100K,Ef,-5.996300,eV
Anatase,100K,Et,-19257.962300,eV
Anatase,100K,Eta,-71.858000,eV
Anatase,150K,HOMO,-7.694000,eV
Anatase,150K,LUMO,-4.363000,eV
Anatase,150K,Eg,3.331000,eV
Anatase,150K,Ef,-6.028700,eV
Anatase,150K,Et,-19256.131900,eV
Anatase,150K,Eta,-71.851000,eV
Anatase,200K,HOMO,-7.736000,eV
Anatase,200K,LUMO,-4.359000,eV
Anatase,200K,Eg,3.377000,eV
Anatase,200K,Ef,-6.047700,eV
Anatase,200K,Et,-19253.697200,eV
Anatase,200K,Eta,-71.842000,eV
Anatase,250K,HOMO,-7.777000,eV
Anatase,250K,LUMO,-4.359000,eV
Anatase,250K,Eg,3.418000,eV
Anatase,250K,Ef,-6.067800,eV
Anatase,250K,Et,-19251.069000,eV
Anatase,250K,Eta,-71.832000,eV
Anatase,300K,HOMO,-7.817000,eV
Anatase,300K,LUMO,-4.360000,eV
Anatase,300K,Eg,3.457000,eV
Anatase,300K,Ef,-6.088400,eV
Anatase,300K,Et,-19248.506400,eV
Anatase,300K,Eta,-71.823000,eV
Anatase,350K,HOMO,-7.854000,eV
Anatase,350K,LUMO,-4.367000,eV
Anatase,350K,Eg,3.487000,eV
Anatase,350K,Ef,-6.110200,eV
Anatase,350K,Et,-19245.654400,eV
Anatase,350K,Eta,-71.812000,eV
Anatase,400K,HOMO,-7.885000,eV
Anatase,400K,LUMO,-4.385000,eV
Anatase,400K,Eg,3.500000,eV
Anatase,400K,Ef,-6.134800,eV
Anatase,400K,Et,-19242.470300,eV
Anatase,400K,Eta,-71.800000,eV
Anatase,450K,HOMO,-7.908000,eV
Anatase,450K,LUMO,-4.425000,eV
Anatase,450K,Eg,3.483000,eV
Anatase,450K,Ef,-6.166200,eV
Anatase,450K,Et,-19239.323400,eV
Anatase,450K,Eta,-71.789000,eV
Anatase,500K,HOMO,-7.927000,eV
Anatase,500K,LUMO,-4.423000,eV
Anatase,500K,Eg,3.504000,eV
Anatase,500K,Ef,-6.175000,eV
Anatase,500K,Et,-19237.353900,eV
Anatase,500K,Eta,-71.781000,eV
Anatase,550K,HOMO,-7.955000,eV
Anatase,550K,LUMO,-4.484000,eV
Anatase,550K,Eg,3.471000,eV
Anatase,550K,Ef,-6.219600,eV
Anatase,550K,Et,-19235.114200,eV
Anatase,550K,Eta,-71.773000,eV
Anatase,600K,HOMO,-7.969000,eV
Anatase,600K,LUMO,-4.523000,eV
Anatase,600K,Eg,3.446000,eV
Anatase,600K,Ef,-6.246100,eV
Anatase,600K,Et,-19231.868800,eV
Anatase,600K,Eta,-71.761000,eV
Anatase,650K,HOMO,-7.986000,eV
Anatase,650K,LUMO,-4.524000,eV
Anatase,650K,Eg,3.462000,eV
Anatase,650K,Ef,-6.255000,eV
Anatase,650K,Et,-19228.628300,eV
Anatase,650K,Eta,-71.749000,eV
Anatase,700K,HOMO,-7.997000,eV
Anatase,700K,LUMO,-4.521000,eV
Anatase,700K,Eg,3.476000,eV
Anatase,700K,Ef,-6.285600,eV
Anatase,700K,Et,-19225.361800,eV
Anatase,700K,Eta,-71.736000,eV
Anatase,750K,HOMO,-8.009000,eV
Anatase,750K,LUMO,-4.558000,eV
Anatase,750K,Eg,3.451000,eV
Anatase,750K,Ef,-6.303900,eV
Anatase,750K,Et,-19221.753800,eV
Anatase,750K,Eta,-71.723000,eV
Anatase,800K,HOMO,-8.021000,eV
Anatase,800K,LUMO,-4.595000,eV
Anatase,800K,Eg,3.426000,eV
Anatase,800K,Ef,-6.325500,eV
Anatase,800K,Et,-19218.138000,eV
Anatase,800K,Eta,-71.709000,eV
Anatase,850K,HOMO,-8.033000,eV
Anatase,850K,LUMO,-4.625000,eV
Anatase,850K,Eg,3.408000,eV
Anatase,850K,Ef,-6.346100,eV
Anatase,850K,Et,-19214.344500,eV
Anatase,850K,Eta,-71.695000,eV
Anatase,900K,HOMO,-8.072000,eV
Anatase,900K,LUMO,-4.613000,eV
Anatase,900K,Eg,3.459000,eV
Anatase,900K,Ef,-6.365500,eV
Anatase,900K,Et,-19211.918900,eV
Anatase,900K,Eta,-71.686000,eV
Anatase,950K,HOMO,-8.116000,eV
Anatase,950K,LUMO,-4.530000,eV
Anatase,950K,Eg,3.586000,eV
Anatase,950K,Ef,-6.365000,eV
Anatase,950K,Et,-19209.752600,eV
Anatase,950K,Eta,-71.678000,eV
Anatase,1000K,HOMO,-8.144000,eV
Anatase,1000K,LUMO,-4.528000,eV
Anatase,1000K,Eg,3.616000,eV
Anatase,1000K,Ef,-6.381600,eV
Anatase,1000K,Et,-19206.460000,eV
Anatase,1000K,Eta,-71.666000,eV
Brookite,0K,HOMO,-7.937000,eV
Brookite,0K,LUMO,-4.345000,eV
Brookite,0K,Eg,3.592000,eV
Brookite,0K,Ef,-6.141200,eV
Brookite,0K,Et,-21271.955200,eV
Brookite,0K,Eta,-72.108000,eV
Brookite,50K,HOMO,-7.846000,eV
Brookite,50K,LUMO,-4.346000,eV
Brookite,50K,Eg,3.500000,eV
Brookite,50K,Ef,-6.095900,eV
Brookite,50K,Et,-21270.407400,eV
Brookite,50K,Eta,-72.103000,eV
Brookite,100K,HOMO,-7.803000,eV
Brookite,100K,LUMO,-4.346000,eV
Brookite,100K,Eg,3.457000,eV
Brookite,100K,Ef,-6.074100,eV
Brookite,100K,Et,-21268.386600,eV
Brookite,100K,Eta,-72.096000,eV
Brookite,150K,HOMO,-7.769000,eV
Brookite,150K,LUMO,-4.349000,eV
Brookite,150K,Eg,3.420000,eV
Brookite,150K,Ef,-6.059100,eV
Brookite,150K,Et,-21265.915000,eV
Brookite,150K,Eta,-72.088000,eV
Brookite,200K,HOMO,-7.739000,eV
Brookite,200K,LUMO,-4.359000,eV
Brookite,200K,Eg,3.380000,eV
Brookite,200K,Ef,-6.049400,eV
Brookite,200K,Et,-21263.286800,eV
Brookite,200K,Eta,-72.079000,eV
Brookite,250K,HOMO,-7.721000,eV
Brookite,250K,LUMO,-4.383000,eV
Brookite,250K,Eg,3.338000,eV
Brookite,250K,Ef,-6.051900,eV
Brookite,250K,Et,-21260.754700,eV
Brookite,250K,Eta,-72.070000,eV
Brookite,300K,HOMO,-7.704000,eV
Brookite,300K,LUMO,-4.414000,eV
Brookite,300K,Eg,3.290000,eV
Brookite,300K,Ef,-6.059100,eV
Brookite,300K,Et,-21257.695200,eV
Brookite,300K,Eta,-72.060000,eV
Brookite,350K,HOMO,-7.696000,eV
Brookite,350K,LUMO,-4.449000,eV
Brookite,350K,Eg,3.247000,eV
Brookite,350K,Ef,-6.072500,eV
Brookite,350K,Et,-21254.605700,eV
Brookite,350K,Eta,-72.050000,eV
Brookite,400K,HOMO,-7.738000,eV
Brookite,400K,LUMO,-4.483000,eV
Brookite,400K,Eg,3.255000,eV
Brookite,400K,Ef,-6.110400,eV
Brookite,400K,Et,-21251.281500,eV
Brookite,400K,Eta,-72.038000,eV
Brookite,450K,HOMO,-7.760000,eV
Brookite,450K,LUMO,-4.509000,eV
Brookite,450K,Eg,3.251000,eV
Brookite,450K,Ef,-6.134300,eV
Brookite,450K,Et,-21248.011700,eV
Brookite,450K,Eta,-72.027000,eV
Brookite,500K,HOMO,-7.723000,eV
Brookite,500K,LUMO,-4.545000,eV
Brookite,500K,Eg,3.178000,eV
Brookite,500K,Ef,-6.133700,eV
Brookite,500K,Et,-21245.090200,eV
Brookite,500K,Eta,-72.017000,eV
Brookite,550K,HOMO,-7.807000,eV
Brookite,550K,LUMO,-4.567000,eV
Brookite,550K,Eg,3.240000,eV
Brookite,550K,Ef,-6.187000,eV
Brookite,550K,Et,-21241.670400,eV
Brookite,550K,Eta,-72.006000,eV
Brookite,600K,HOMO,-7.800000,eV
Brookite,600K,LUMO,-4.603000,eV
Brookite,600K,Eg,3.197000,eV
Brookite,600K,Ef,-6.201500,eV
Brookite,600K,Et,-21237.848900,eV
Brookite,600K,Eta,-71.993000,eV
Brookite,650K,HOMO,-7.755000,eV
Brookite,650K,LUMO,-4.641000,eV
Brookite,650K,Eg,3.114000,eV
Brookite,650K,Ef,-6.203400,eV
Brookite,650K,Et,-21233.767600,eV
Brookite,650K,Eta,-71.979000,eV
Brookite,700K,HOMO,-7.743000,eV
Brookite,700K,LUMO,-4.679000,eV
Brookite,700K,Eg,3.064000,eV
Brookite,700K,Ef,-6.218500,eV
Brookite,700K,Et,-21229.774500,eV
Brookite,700K,Eta,-71.965000,eV
Brookite,750K,HOMO,-7.753000,eV
Brookite,750K,LUMO,-4.717000,eV
Brookite,750K,Eg,3.036000,eV
Brookite,750K,Ef,-6.246200,eV
Brookite,750K,Et,-21226.251800,eV
Brookite,750K,Eta,-71.953000,eV
Brookite,800K,HOMO,-7.730000,eV
Brookite,800K,LUMO,-4.753000,eV
Brookite,800K,Eg,2.977000,eV
Brookite,800K,Ef,-6.259500,eV
Brookite,800K,Et,-21222.348800,eV
Brookite,800K,Eta,-71.940000,eV
Brookite,850K,HOMO,-7.702000,eV
Brookite,850K,LUMO,-4.901000,eV
Brookite,850K,Eg,2.801000,eV
Brookite,850K,Ef,-6.309100,eV
Brookite,850K,Et,-21219.460000,eV
Brookite,850K,Eta,-71.930000,eV
Brookite,900K,HOMO,-7.668000,eV
Brookite,900K,LUMO,-4.895000,eV
Brookite,900K,Eg,2.773000,eV
Brookite,900K,Ef,-6.294700,eV
Brookite,900K,Et,-21215.720400,eV
Brookite,900K,Eta,-71.918000,eV
Brookite,950K,HOMO,-7.618000,eV
Brookite,950K,LUMO,-4.926000,eV
Brookite,950K,Eg,2.692000,eV
Brookite,950K,Ef,-6.287600,eV
Brookite,950K,Et,-21211.824600,eV
Brookite,950K,Eta,-71.904000,eV
Brookite,1000K,HOMO,-7.583000,eV
Brookite,1000K,LUMO,-4.962000,eV
Brookite,1000K,Eg,2.621000,eV
Brookite,1000K,Ef,-6.290800,eV
Brookite,1000K,Et,-21207.435800,eV
Brookite,1000K,Eta,-71.890000,eV
Rutile,0K,HOMO,-7.212000,eV
Rutile,0K,LUMO,-4.458000,eV
Rutile,0K,Eg,2.754000,eV
Rutile,0K,Ef,-5.835000,eV
Rutile,0K,Et,-20967.097200,eV
Rutile,0K,Eta,-73.056000,eV
Rutile,50K,HOMO,-7.284000,eV
Rutile,50K,LUMO,-4.454000,eV
Rutile,50K,Eg,2.834000,eV
Rutile,50K,Ef,-5.869400,eV
Rutile,50K,Et,-20965.623200,eV
Rutile,50K,Eta,-73.051000,eV
Rutile,100K,HOMO,-7.321000,eV
Rutile,100K,LUMO,-4.442000,eV
Rutile,100K,Eg,2.879000,eV
Rutile,100K,Ef,-5.881800,eV
Rutile,100K,Et,-20963.880200,eV
Rutile,100K,Eta,-73.045000,eV
Rutile,150K,HOMO,-7.351000,eV
Rutile,150K,LUMO,-4.453000,eV
Rutile,150K,Eg,2.898000,eV
Rutile,150K,Ef,-5.901800,eV
Rutile,150K,Et,-20961.927500,eV
Rutile,150K,Eta,-73.038000,eV
Rutile,200K,HOMO,-7.371000,eV
Rutile,200K,LUMO,-4.493000,eV
Rutile,200K,Eg,2.878000,eV
Rutile,200K,Ef,-5.932100,eV
Rutile,200K,Et,-20959.970500,eV
Rutile,200K,Eta,-73.031000,eV
Rutile,250K,HOMO,-7.388000,eV
Rutile,250K,LUMO,-4.490000,eV
Rutile,250K,Eg,2.898000,eV
Rutile,250K,Ef,-5.939100,eV
Rutile,250K,Et,-20957.725400,eV
Rutile,250K,Eta,-73.023000,eV
Rutile,300K,HOMO,-7.408000,eV
Rutile,300K,LUMO,-4.514000,eV
Rutile,300K,Eg,2.894000,eV
Rutile,300K,Ef,-5.960900,eV
Rutile,300K,Et,-20955.524800,eV
Rutile,300K,Eta,-73.016000,eV
Rutile,350K,HOMO,-7.421000,eV
Rutile,350K,LUMO,-4.512000,eV
Rutile,350K,Eg,2.909000,eV
Rutile,350K,Ef,-5.966700,eV
Rutile,350K,Et,-20953.078700,eV
Rutile,350K,Eta,-73.007000,eV
Rutile,400K,HOMO,-7.438000,eV
Rutile,400K,LUMO,-4.544000,eV
Rutile,400K,Eg,2.894000,eV
Rutile,400K,Ef,-5.990700,eV
Rutile,400K,Et,-20950.746800,eV
Rutile,400K,Eta,-72.999000,eV
Rutile,450K,HOMO,-7.444000,eV
Rutile,450K,LUMO,-4.547000,eV
Rutile,450K,Eg,2.897000,eV
Rutile,450K,Ef,-5.995200,eV
Rutile,450K,Et,-20948.365800,eV
Rutile,450K,Eta,-72.991000,eV
Rutile,500K,HOMO,-7.430000,eV
Rutile,500K,LUMO,-4.574000,eV
Rutile,500K,Eg,2.856000,eV
Rutile,500K,Ef,-6.001800,eV
Rutile,500K,Et,-20946.339800,eV
Rutile,500K,Eta,-72.984000,eV
Rutile,550K,HOMO,-7.441000,eV
Rutile,550K,LUMO,-4.661000,eV
Rutile,550K,Eg,2.780000,eV
Rutile,550K,Ef,-6.051300,eV
Rutile,550K,Et,-20943.485000,eV
Rutile,550K,Eta,-72.974000,eV
Rutile,600K,HOMO,-7.459000,eV
Rutile,600K,LUMO,-4.678000,eV
Rutile,600K,Eg,2.781000,eV
Rutile,600K,Ef,-6.075900,eV
Rutile,600K,Et,-20942.329200,eV
Rutile,600K,Eta,-72.970000,eV
Rutile,650K,HOMO,-7.425000,eV
Rutile,650K,LUMO,-4.639000,eV
Rutile,650K,Eg,2.786000,eV
Rutile,650K,Ef,-6.048800,eV
Rutile,650K,Et,-20939.888300,eV
Rutile,650K,Eta,-72.961000,eV
Rutile,700K,HOMO,-7.445000,eV
Rutile,700K,LUMO,-4.643000,eV
Rutile,700K,Eg,2.802000,eV
Rutile,700K,Ef,-6.065500,eV
Rutile,700K,Et,-20936.272300,eV
Rutile,700K,Eta,-72.949000,eV
Rutile,750K,HOMO,-7.401000,eV
Rutile,750K,LUMO,-4.646000,eV
Rutile,750K,Eg,2.755000,eV
Rutile,750K,Ef,-6.049500,eV
Rutile,750K,Et,-20932.836400,eV
Rutile,750K,Eta,-72.937000,eV
Rutile,800K,HOMO,-7.403000,eV
Rutile,800K,LUMO,-4.661000,eV
Rutile,800K,Eg,2.742000,eV
Rutile,800K,Ef,-6.060500,eV
Rutile,800K,Et,-20929.649600,eV
Rutile,800K,Eta,-72.926000,eV
Rutile,850K,HOMO,-7.392000,eV
Rutile,850K,LUMO,-4.667000,eV
Rutile,850K,Eg,2.725000,eV
Rutile,850K,Ef,-6.062800,eV
Rutile,850K,Et,-20926.691900,eV
Rutile,850K,Eta,-72.915000,eV
Rutile,900K,HOMO,-7.378000,eV
Rutile,900K,LUMO,-4.676000,eV
Rutile,900K,Eg,2.702000,eV
Rutile,900K,Ef,-6.062900,eV
Rutile,900K,Et,-20923.356900,eV
Rutile,900K,Eta,-72.904000,eV
Rutile,950K,HOMO,-7.382000,eV
Rutile,950K,LUMO,-4.698000,eV
Rutile,950K,Eg,2.684000,eV
Rutile,950K,Ef,-6.073300,eV
Rutile,950K,Et,-20919.939200,eV
Rutile,950K,Eta,-72.892000,eV
Rutile,1000K,HOMO,-7.370000,eV
Rutile,1000K,LUMO,-4.761000,eV
Rutile,1000K,Eg,2.609000,eV
Rutile,1000K,Ef,-6.087300,eV
Rutile,1000K,Et,-20915.306900,eV
Rutile,1000K,Eta,-72.876000,eV
Anatase,0K,disp,0.000000,Å
Anatase,50K,disp,0.168167,Å
Anatase,100K,disp,0.324208,Å
Anatase,150K,disp,0.468847,Å
Anatase,200K,disp,0.600543,Å
Anatase,250K,disp,0.716985,Å
Anatase,300K,disp,0.817796,Å
Anatase,350K,disp,0.900876,Å
Anatase,400K,disp,0.972103,Å
Anatase,450K,disp,1.027932,Å
Anatase,500K,disp,1.189649,Å
Anatase,550K,disp,1.395723,Å
Anatase,600K,disp,1.622764,Å
Anatase,650K,disp,1.743154,Å
Anatase,700K,disp,1.838349,Å
Anatase,750K,disp,1.990642,Å
Anatase,800K,disp,2.107524,Å
Anatase,850K,disp,2.147207,Å
Anatase,900K,disp,2.172890,Å
Anatase,950K,disp,2.356606,Å
Anatase,1000K,disp,2.559514,Å
Anatase,0K,vol,0.000000,ų
Anatase,50K,vol,0.035163,ų
Anatase,100K,vol,-0.211950,ų
Anatase,150K,vol,-0.356935,ų
Anatase,200K,vol,-0.528460,ų
Anatase,250K,vol,-0.852070,ų
Anatase,300K,vol,-1.426321,ų
Anatase,350K,vol,-2.037387,ų
Anatase,400K,vol,-2.586269,ų
Anatase,450K,vol,-2.731752,ų
Anatase,500K,vol,-1.762359,ų
Anatase,550K,vol,-2.077129,ų
Anatase,600K,vol,-2.854487,ų
Anatase,650K,vol,-3.802694,ų
Anatase,700K,vol,-4.819019,ų
Anatase,750K,vol,-5.294685,ų
Anatase,800K,vol,-5.598139,ų
Anatase,850K,vol,-6.006821,ų
Anatase,900K,vol,-6.271994,ų
Anatase,950K,vol,-6.747108,ų
Anatase,1000K,vol,-7.157292,ų
Anatase,0K,bond,1.895123,Å
Anatase,50K,bond,1.893655,Å
Anatase,100K,bond,1.891504,Å
Anatase,150K,bond,1.889916,Å
Anatase,200K,bond,1.888188,Å
Anatase,250K,bond,1.886465,Å
Anatase,300K,bond,1.885283,Å
Anatase,350K,bond,1.884491,Å
Anatase,400K,bond,1.882759,Å
Anatase,450K,bond,1.882563,Å
Anatase,500K,bond,1.883010,Å
Anatase,550K,bond,1.883793,Å
Anatase,600K,bond,1.881744,Å
Anatase,650K,bond,1.880846,Å
Anatase,700K,bond,1.879955,Å
Anatase,750K,bond,1.880928,Å
Anatase,800K,bond,1.880849,Å
Anatase,850K,bond,1.880385,Å
Anatase,900K,bond,1.882396,Å
Anatase,950K,bond,1.882317,Å
Anatase,1000K,bond,1.881430,Å
Brookite,0K,disp,0.000000,Å
Brookite,50K,disp,0.136548,Å
Brookite,100K,disp,0.294075,Å
Brookite,150K,disp,0.473827,Å
Brookite,200K,disp,0.758429,Å
Brookite,250K,disp,1.023457,Å
Brookite,300K,disp,1.061818,Å
Brookite,350K,disp,1.154684,Å
Brookite,400K,disp,1.347290,Å
Brookite,450K,disp,1.511025,Å
Brookite,500K,disp,1.586604,Å
Brookite,550K,disp,1.669212,Å
Brookite,600K,disp,1.832916,Å
Brookite,650K,disp,2.014793,Å
Brookite,700K,disp,2.229506,Å
Brookite,750K,disp,2.479013,Å
Brookite,800K,disp,2.772426,Å
Brookite,850K,disp,3.186917,Å
Brookite,900K,disp,3.371363,Å
Brookite,950K,disp,3.481112,Å
Brookite,1000K,disp,3.550013,Å
Brookite,0K,vol,0.000000,ų
Brookite,50K,vol,-0.057333,ų
Brookite,100K,vol,0.373388,ų
Brookite,150K,vol,1.126119,ų
Brookite,200K,vol,1.834092,ų
Brookite,250K,vol,2.567529,ų
Brookite,300K,vol,3.269980,ų
Brookite,350K,vol,3.572972,ų
Brookite,400K,vol,4.371789,ų
Brookite,450K,vol,4.919462,ų
Brookite,500K,vol,5.382549,ų
Brookite,550K,vol,5.718930,ų
Brookite,600K,vol,5.979923,ų
Brookite,650K,vol,6.233085,ų
Brookite,700K,vol,6.486062,ų
Brookite,750K,vol,6.704184,ų
Brookite,800K,vol,6.952810,ų
Brookite,850K,vol,7.436061,ų
Brookite,900K,vol,8.076017,ų
Brookite,950K,vol,8.631936,ų
Brookite,1000K,vol,9.763182,ų
Brookite,0K,bond,1.892762,Å
Brookite,50K,bond,1.892776,Å
Brookite,100K,bond,1.891088,Å
Brookite,150K,bond,1.889016,Å
Brookite,200K,bond,1.887078,Å
Brookite,250K,bond,1.885960,Å
Brookite,300K,bond,1.884120,Å
Brookite,350K,bond,1.883033,Å
Brookite,400K,bond,1.881008,Å
Brookite,450K,bond,1.879665,Å
Brookite,500K,bond,1.879869,Å
Brookite,550K,bond,1.878227,Å
Brookite,600K,bond,1.877396,Å
Brookite,650K,bond,1.876739,Å
Brookite,700K,bond,1.876884,Å
Brookite,750K,bond,1.876803,Å
Brookite,800K,bond,1.874669,Å
Brookite,850K,bond,1.874274,Å
Brookite,900K,bond,1.872216,Å
Brookite,950K,bond,1.869947,Å
Brookite,1000K,bond,1.868333,Å
Rutile,0K,disp,0.000000,Å
Rutile,50K,disp,0.169143,Å
Rutile,100K,disp,0.344063,Å
Rutile,150K,disp,0.532439,Å
Rutile,200K,disp,0.779315,Å
Rutile,250K,disp,1.052519,Å
Rutile,300K,disp,1.340104,Å
Rutile,350K,disp,1.657620,Å
Rutile,400K,disp,1.907372,Å
Rutile,450K,disp,2.109120,Å
Rutile,500K,disp,2.280602,Å
Rutile,550K,disp,2.540756,Å
Rutile,600K,disp,3.138945,Å
Rutile,650K,disp,3.398174,Å
Rutile,700K,disp,3.451886,Å
Rutile,750K,disp,3.545371,Å
Rutile,800K,disp,3.609960,Å
Rutile,850K,disp,3.669456,Å
Rutile,900K,disp,3.735495,Å
Rutile,950K,disp,3.804635,Å
Rutile,1000K,disp,3.954322,Å
Rutile,0K,vol,0.000000,ų
Rutile,50K,vol,0.543121,ų
Rutile,100K,vol,0.905158,ų
Rutile,150K,vol,1.397250,ų
Rutile,200K,vol,1.919644,ų
Rutile,250K,vol,2.291201,ų
Rutile,300K,vol,2.399639,ų
Rutile,350K,vol,2.294103,ų
Rutile,400K,vol,2.669772,ų
Rutile,450K,vol,3.057119,ų
Rutile,500K,vol,3.615520,ų
Rutile,550K,vol,4.463534,ų
Rutile,600K,vol,5.435053,ų
Rutile,650K,vol,6.444586,ų
Rutile,700K,vol,7.643473,ų
Rutile,750K,vol,9.201353,ų
Rutile,800K,vol,10.525959,ų
Rutile,850K,vol,12.396776,ų
Rutile,900K,vol,14.090424,ų
Rutile,950K,vol,15.638410,ų
Rutile,1000K,vol,17.679260,ų
Rutile,0K,bond,1.893383,Å
Rutile,50K,bond,1.891399,Å
Rutile,100K,bond,1.888081,Å
Rutile,150K,bond,1.886191,Å
Rutile,200K,bond,1.883811,Å
Rutile,250K,bond,1.883234,Å
Rutile,300K,bond,1.881735,Å
Rutile,350K,bond,1.880088,Å
Rutile,400K,bond,1.879318,Å
Rutile,450K,bond,1.878646,Å
Rutile,500K,bond,1.877962,Å
Rutile,550K,bond,1.876896,Å
Rutile,600K,bond,1.875396,Å
Rutile,650K,bond,1.875324,Å
Rutile,700K,bond,1.874775,Å
Rutile,750K,bond,1.875908,Å
Rutile,800K,bond,1.875111,Å
Rutile,850K,bond,1.875219,Å
Rutile,900K,bond,1.875187,Å
Rutile,950K,bond,1.875042,Å
Rutile,1000K,bond,1.876569,Å