Surphadia, an ab initio surface phase diagram utility
Example 1, Alumina surface: |
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bulk 2 3 -248.11 6 boundaries -12 -5 -10 0 surfaces 6 0001_stoi 12 18 0 19.53 -243.27 0001_O3H3 10 18 6 19.53 -251.26 0001_Al-O 12 20 0 19.53 -249.31 0001_Al-H 12 18 2 19.53 -246.13 0001_Al-OH 12 20 2 19.53 -264.2 0001_O0 12 12 0 19.53 -167.44 xbound 5 -5.245 -5.52 -6.345 -7.055 -10.99 text 6 -4.8 -4.8 30 0K -4.8 -5.2 30 300K -4.8 -6.1 30 1000K -4.8 -6.8 30 1600K -10.8 -8 45 Stoichiometric -10.8 -1.8 45 Hydroxylated equilibrium 4 1 2 -14.83 1 2 -15.32 1 2 -16.87 1 2 -18.22 output map0001.ps stop |
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Example 2, |
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bulk 1 1 -219.60817 6 boundaries -25 -20 -18 -13 surfaces 12 104_Dry_pure 10 10 0 41.1994 -363.98803 104_wet_pure 10 10 4 41.1994 -423.79322 104_wet_pure2 10 10 8 41.1994 -481.69872 104_wet_pure3 10 10 12 41.1994 -541.64924 104_Dry_r1_50 10 8 2 41.1994 -346.60909 104_Dry_r1_100 10 6 4 41.1994 -329.28619 104_wet_r1_50 10 8 6 41.1994 -405.61716 104_wet_r1_100 10 6 8 41.1994 -387.25000 104_Dry_r2_50 8 10 2 41.1994 -364.03108 104_Dry_r2_100 6 10 4 41.1994 -365.47702 104_wet_r2_50 8 10 6 41.1994 -423.59440 104_wet_r2_100 6 10 8 41.1994 -425.21718 xaxi 'CO_{2}' yaxi 'H_{2}O' xbound 3 -25 -21.284478 -21.84 ybound 3 -18.0 -13.9863 -14.4669 equ2 3 1 -1 -8.4482 -23.5148 -20 -15.0666 -13 1 0 -23.5148 -25 -20 -18 -15.0666 0 1 -15.0666 -25 -23.5148 -18 -13 text 8 -23.5 -10.3 40 'Calcite (104)' -23.8 -16.5 20 'Stoichiometric (S)' -23.4 -14.95 20 'S+1WL' -23.6 -13.8 20 'S+3WL' -24.6 -15.4 20 'R_{1}' -25.5 -14.37 20 'R_{1}+1WL' -21.0 -15.5 20 'R_{2}' -21.4 -14.4 20 'R_{2}+1WL' temp1 298 -21.83 -14.4669 10 10 temp2 1000 -23.63 -16.05 5 5 output map104_300.ps shiftx -21.284478 shifty -13.9863 stop |
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