diff --git a/Catalyst Models/Clusters for simulation/Al2O3_225_slab_no_pd.cif b/Catalyst Models/Clusters for simulation/Al2O3_225_slab_no_pd.cif new file mode 100644 index 0000000..a5be3d8 --- /dev/null +++ b/Catalyst Models/Clusters for simulation/Al2O3_225_slab_no_pd.cif @@ -0,0 +1,895 @@ +data_image0 +_chemical_formula_structural Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18Al11O18 +_chemical_formula_sum "Al330 O540" +_cell_length_a 25 +_cell_length_b 25 +_cell_length_c 25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Al Al1 1.0 0.89228 0.08614 0.16756 1.0000 + Al Al2 1.0 0.52282 0.08614 0.16756 1.0000 + Al Al3 1.0 0.78514 0.08614 0.16756 1.0000 + Al Al4 1.0 0.62996 0.08614 0.16756 1.0000 + Al Al5 1.0 0.71740 0.14162 0.26366 1.0000 + Al Al6 1.0 0.87258 0.14162 0.26366 1.0000 + Al Al7 1.0 0.61026 0.14162 0.26366 1.0000 + Al Al8 1.0 0.54250 0.19710 0.16758 1.0000 + Al Al9 1.0 0.69770 0.19710 0.16758 1.0000 + Al Al10 1.0 0.96002 0.19710 0.16758 1.0000 + Al Al11 1.0 0.80484 0.19710 0.16758 1.0000 + O O1 1.0 0.57638 0.13710 0.13814 1.0000 + O O2 1.0 0.83872 0.20162 0.10088 1.0000 + O O3 1.0 0.57638 0.20162 0.23424 1.0000 + O O4 1.0 0.83872 0.13710 0.19700 1.0000 + O O5 1.0 0.57638 0.08614 0.22642 1.0000 + O O6 1.0 0.83872 0.08614 0.30092 1.0000 + O O7 1.0 0.92616 0.19258 0.23424 1.0000 + O O8 1.0 0.66382 0.09066 0.29308 1.0000 + O O9 1.0 0.92616 0.09066 0.23424 1.0000 + O O10 1.0 0.66382 0.19258 0.29308 1.0000 + O O11 1.0 0.92616 0.14162 0.32250 1.0000 + O O12 1.0 0.66382 0.14162 0.20482 1.0000 + O O13 1.0 0.75126 0.24806 0.13816 1.0000 + O O14 1.0 0.48894 0.14614 0.19700 1.0000 + O O15 1.0 0.75126 0.14614 0.13816 1.0000 + O O16 1.0 0.48894 0.24806 0.19700 1.0000 + O O17 1.0 0.75126 0.19710 0.22642 1.0000 + O O18 1.0 0.48894 0.19710 0.10874 1.0000 + Al Al12 1.0 0.89228 0.25260 0.07146 1.0000 + Al Al13 1.0 0.52282 0.25260 0.07146 1.0000 + Al Al14 1.0 0.78514 0.25260 0.07146 1.0000 + Al Al15 1.0 0.62996 0.25260 0.07146 1.0000 + Al Al16 1.0 0.71740 0.30808 0.16756 1.0000 + Al Al17 1.0 0.87258 0.30808 0.16756 1.0000 + Al Al18 1.0 0.61026 0.30808 0.16756 1.0000 + Al Al19 1.0 0.54250 0.36354 0.07148 1.0000 + Al Al20 1.0 0.69770 0.36354 0.07148 1.0000 + Al Al21 1.0 0.96002 0.36354 0.07148 1.0000 + Al Al22 1.0 0.80484 0.36354 0.07148 1.0000 + O O19 1.0 0.57638 0.30356 0.04204 1.0000 + O O20 1.0 0.83872 0.36808 0.00478 1.0000 + O O21 1.0 0.57638 0.36808 0.13814 1.0000 + O O22 1.0 0.83872 0.30356 0.10090 1.0000 + O O23 1.0 0.57638 0.25260 0.13032 1.0000 + O O24 1.0 0.83872 0.25260 0.20482 1.0000 + O O25 1.0 0.92616 0.35902 0.13814 1.0000 + O O26 1.0 0.66382 0.25712 0.19698 1.0000 + O O27 1.0 0.92616 0.25712 0.13814 1.0000 + O O28 1.0 0.66382 0.35902 0.19698 1.0000 + O O29 1.0 0.92616 0.30808 0.22640 1.0000 + O O30 1.0 0.66382 0.30808 0.10872 1.0000 + O O31 1.0 0.75126 0.41450 0.04206 1.0000 + O O32 1.0 0.48894 0.31260 0.10090 1.0000 + O O33 1.0 0.75126 0.31260 0.04206 1.0000 + O O34 1.0 0.48894 0.41450 0.10090 1.0000 + O O35 1.0 0.75126 0.36354 0.13032 1.0000 + O O36 1.0 0.48894 0.36354 0.01264 1.0000 + Al Al23 1.0 0.89228 0.41904 0.97536 1.0000 + Al Al24 1.0 0.52282 0.41904 0.97536 1.0000 + Al Al25 1.0 0.78514 0.41904 0.97536 1.0000 + Al Al26 1.0 0.62996 0.41904 0.97536 1.0000 + Al Al27 1.0 0.71740 0.47452 0.07146 1.0000 + Al Al28 1.0 0.87258 0.47452 0.07146 1.0000 + Al Al29 1.0 0.61026 0.47452 0.07146 1.0000 + Al Al30 1.0 0.54250 0.53000 0.97538 1.0000 + Al Al31 1.0 0.69770 0.53000 0.97538 1.0000 + Al Al32 1.0 0.96002 0.53000 0.97538 1.0000 + Al Al33 1.0 0.80484 0.53000 0.97538 1.0000 + O O37 1.0 0.57638 0.47000 0.94594 1.0000 + O O38 1.0 0.83872 0.53454 0.90868 1.0000 + O O39 1.0 0.57638 0.53454 0.04204 1.0000 + O O40 1.0 0.83872 0.47000 0.00480 1.0000 + O O41 1.0 0.57638 0.41904 0.03422 1.0000 + O O42 1.0 0.83872 0.41904 0.10872 1.0000 + O O43 1.0 0.92616 0.52548 0.04204 1.0000 + O O44 1.0 0.66382 0.42356 0.10088 1.0000 + O O45 1.0 0.92616 0.42356 0.04204 1.0000 + O O46 1.0 0.66382 0.52548 0.10088 1.0000 + O O47 1.0 0.92616 0.47452 0.13030 1.0000 + O O48 1.0 0.66382 0.47452 0.01262 1.0000 + O O49 1.0 0.75126 0.58096 0.94596 1.0000 + O O50 1.0 0.48894 0.47904 0.00480 1.0000 + O O51 1.0 0.75126 0.47904 0.94596 1.0000 + O O52 1.0 0.48894 0.58096 0.00480 1.0000 + O O53 1.0 0.75126 0.53000 0.03422 1.0000 + O O54 1.0 0.48894 0.53000 0.91654 1.0000 + Al Al34 1.0 0.89228 0.58550 0.87926 1.0000 + Al Al35 1.0 0.52282 0.58550 0.87926 1.0000 + Al Al36 1.0 0.78514 0.58550 0.87926 1.0000 + Al Al37 1.0 0.62996 0.58550 0.87926 1.0000 + Al Al38 1.0 0.71740 0.64098 0.97536 1.0000 + Al Al39 1.0 0.87258 0.64098 0.97536 1.0000 + Al Al40 1.0 0.61026 0.64098 0.97536 1.0000 + Al Al41 1.0 0.54250 0.69644 0.87928 1.0000 + Al Al42 1.0 0.69770 0.69644 0.87928 1.0000 + Al Al43 1.0 0.96002 0.69644 0.87928 1.0000 + Al Al44 1.0 0.80484 0.69644 0.87928 1.0000 + O O55 1.0 0.57638 0.63646 0.84984 1.0000 + O O56 1.0 0.83872 0.70098 0.81258 1.0000 + O O57 1.0 0.57638 0.70098 0.94594 1.0000 + O O58 1.0 0.83872 0.63646 0.90870 1.0000 + O O59 1.0 0.57638 0.58550 0.93812 1.0000 + O O60 1.0 0.83872 0.58550 0.01262 1.0000 + O O61 1.0 0.92616 0.69192 0.94594 1.0000 + O O62 1.0 0.66382 0.59002 0.00478 1.0000 + O O63 1.0 0.92616 0.59002 0.94594 1.0000 + O O64 1.0 0.66382 0.69192 0.00478 1.0000 + O O65 1.0 0.92616 0.64098 0.03420 1.0000 + O O66 1.0 0.66382 0.64098 0.91652 1.0000 + O O67 1.0 0.75126 0.74740 0.84986 1.0000 + O O68 1.0 0.48894 0.64550 0.90870 1.0000 + O O69 1.0 0.75126 0.64550 0.84986 1.0000 + O O70 1.0 0.48894 0.74740 0.90870 1.0000 + O O71 1.0 0.75126 0.69644 0.93812 1.0000 + O O72 1.0 0.48894 0.69644 0.82044 1.0000 + Al Al45 1.0 0.89228 0.75194 0.78316 1.0000 + Al Al46 1.0 0.52282 0.75194 0.78316 1.0000 + Al Al47 1.0 0.78514 0.75194 0.78316 1.0000 + Al Al48 1.0 0.62996 0.75194 0.78316 1.0000 + Al Al49 1.0 0.71740 0.80742 0.87926 1.0000 + Al Al50 1.0 0.87258 0.80742 0.87926 1.0000 + Al Al51 1.0 0.61026 0.80742 0.87926 1.0000 + Al Al52 1.0 0.54250 0.86290 0.78318 1.0000 + Al Al53 1.0 0.69770 0.86290 0.78318 1.0000 + Al Al54 1.0 0.96002 0.86290 0.78318 1.0000 + Al Al55 1.0 0.80484 0.86290 0.78318 1.0000 + O O73 1.0 0.57638 0.80290 0.75374 1.0000 + O O74 1.0 0.83872 0.86744 0.71648 1.0000 + O O75 1.0 0.57638 0.86744 0.84984 1.0000 + O O76 1.0 0.83872 0.80290 0.81260 1.0000 + O O77 1.0 0.57638 0.75194 0.84202 1.0000 + O O78 1.0 0.83872 0.75194 0.91652 1.0000 + O O79 1.0 0.92616 0.85838 0.84984 1.0000 + O O80 1.0 0.66382 0.75646 0.90868 1.0000 + O O81 1.0 0.92616 0.75646 0.84984 1.0000 + O O82 1.0 0.66382 0.85838 0.90868 1.0000 + O O83 1.0 0.92616 0.80742 0.93810 1.0000 + O O84 1.0 0.66382 0.80742 0.82042 1.0000 + O O85 1.0 0.75126 0.91386 0.75376 1.0000 + O O86 1.0 0.48894 0.81194 0.81260 1.0000 + O O87 1.0 0.75126 0.81194 0.75376 1.0000 + O O88 1.0 0.48894 0.91386 0.81260 1.0000 + O O89 1.0 0.75126 0.86290 0.84202 1.0000 + O O90 1.0 0.48894 0.86290 0.72434 1.0000 + Al Al56 1.0 0.89228 0.08614 0.35978 1.0000 + Al Al57 1.0 0.52282 0.08614 0.35978 1.0000 + Al Al58 1.0 0.78514 0.08614 0.35978 1.0000 + Al Al59 1.0 0.62996 0.08614 0.35978 1.0000 + Al Al60 1.0 0.71740 0.14162 0.45586 1.0000 + Al Al61 1.0 0.87258 0.14162 0.45586 1.0000 + Al Al62 1.0 0.61026 0.14162 0.45586 1.0000 + Al Al63 1.0 0.54250 0.19710 0.35978 1.0000 + Al Al64 1.0 0.69770 0.19710 0.35978 1.0000 + Al Al65 1.0 0.96002 0.19710 0.35978 1.0000 + Al Al66 1.0 0.80484 0.19710 0.35978 1.0000 + O O91 1.0 0.57638 0.13710 0.33036 1.0000 + O O92 1.0 0.83872 0.20162 0.29310 1.0000 + O O93 1.0 0.57638 0.20162 0.42646 1.0000 + O O94 1.0 0.83872 0.13710 0.38920 1.0000 + O O95 1.0 0.57638 0.08614 0.41862 1.0000 + O O96 1.0 0.83872 0.08614 0.49314 1.0000 + O O97 1.0 0.92616 0.19258 0.42644 1.0000 + O O98 1.0 0.66382 0.09066 0.48528 1.0000 + O O99 1.0 0.92616 0.09066 0.42644 1.0000 + O O100 1.0 0.66382 0.19258 0.48528 1.0000 + O O101 1.0 0.92616 0.14162 0.51470 1.0000 + O O102 1.0 0.66382 0.14162 0.39702 1.0000 + O O103 1.0 0.75126 0.24806 0.33036 1.0000 + O O104 1.0 0.48894 0.14614 0.38920 1.0000 + O O105 1.0 0.75126 0.14614 0.33036 1.0000 + O O106 1.0 0.48894 0.24806 0.38920 1.0000 + O O107 1.0 0.75126 0.19710 0.41862 1.0000 + O O108 1.0 0.48894 0.19710 0.30094 1.0000 + Al Al67 1.0 0.89228 0.25260 0.26368 1.0000 + Al Al68 1.0 0.52282 0.25260 0.26368 1.0000 + Al Al69 1.0 0.78514 0.25260 0.26368 1.0000 + Al Al70 1.0 0.62996 0.25260 0.26368 1.0000 + Al Al71 1.0 0.71740 0.30808 0.35976 1.0000 + Al Al72 1.0 0.87258 0.30808 0.35976 1.0000 + Al Al73 1.0 0.61026 0.30808 0.35976 1.0000 + Al Al74 1.0 0.54250 0.36354 0.26368 1.0000 + Al Al75 1.0 0.69770 0.36354 0.26368 1.0000 + Al Al76 1.0 0.96002 0.36354 0.26368 1.0000 + Al Al77 1.0 0.80484 0.36354 0.26368 1.0000 + O O109 1.0 0.57638 0.30356 0.23426 1.0000 + O O110 1.0 0.83872 0.36808 0.19700 1.0000 + O O111 1.0 0.57638 0.36808 0.33036 1.0000 + O O112 1.0 0.83872 0.30356 0.29310 1.0000 + O O113 1.0 0.57638 0.25260 0.32252 1.0000 + O O114 1.0 0.83872 0.25260 0.39704 1.0000 + O O115 1.0 0.92616 0.35902 0.33034 1.0000 + O O116 1.0 0.66382 0.25712 0.38918 1.0000 + O O117 1.0 0.92616 0.25712 0.33034 1.0000 + O O118 1.0 0.66382 0.35902 0.38918 1.0000 + O O119 1.0 0.92616 0.30808 0.41860 1.0000 + O O120 1.0 0.66382 0.30808 0.30092 1.0000 + O O121 1.0 0.75126 0.41450 0.23426 1.0000 + O O122 1.0 0.48894 0.31260 0.29310 1.0000 + O O123 1.0 0.75126 0.31260 0.23426 1.0000 + O O124 1.0 0.48894 0.41450 0.29310 1.0000 + O O125 1.0 0.75126 0.36354 0.32252 1.0000 + O O126 1.0 0.48894 0.36354 0.20484 1.0000 + Al Al78 1.0 0.89228 0.41904 0.16758 1.0000 + Al Al79 1.0 0.52282 0.41904 0.16758 1.0000 + Al Al80 1.0 0.78514 0.41904 0.16758 1.0000 + Al Al81 1.0 0.62996 0.41904 0.16758 1.0000 + Al Al82 1.0 0.71740 0.47452 0.26366 1.0000 + Al Al83 1.0 0.87258 0.47452 0.26366 1.0000 + Al Al84 1.0 0.61026 0.47452 0.26366 1.0000 + Al Al85 1.0 0.54250 0.53000 0.16758 1.0000 + Al Al86 1.0 0.69770 0.53000 0.16758 1.0000 + Al Al87 1.0 0.96002 0.53000 0.16758 1.0000 + Al Al88 1.0 0.80484 0.53000 0.16758 1.0000 + O O127 1.0 0.57638 0.47000 0.13816 1.0000 + O O128 1.0 0.83872 0.53454 0.10090 1.0000 + O O129 1.0 0.57638 0.53454 0.23426 1.0000 + O O130 1.0 0.83872 0.47000 0.19700 1.0000 + O O131 1.0 0.57638 0.41904 0.22642 1.0000 + O O132 1.0 0.83872 0.41904 0.30094 1.0000 + O O133 1.0 0.92616 0.52548 0.23424 1.0000 + O O134 1.0 0.66382 0.42356 0.29308 1.0000 + O O135 1.0 0.92616 0.42356 0.23424 1.0000 + O O136 1.0 0.66382 0.52548 0.29308 1.0000 + O O137 1.0 0.92616 0.47452 0.32250 1.0000 + O O138 1.0 0.66382 0.47452 0.20482 1.0000 + O O139 1.0 0.75126 0.58096 0.13816 1.0000 + O O140 1.0 0.48894 0.47904 0.19700 1.0000 + O O141 1.0 0.75126 0.47904 0.13816 1.0000 + O O142 1.0 0.48894 0.58096 0.19700 1.0000 + O O143 1.0 0.75126 0.53000 0.22642 1.0000 + O O144 1.0 0.48894 0.53000 0.10874 1.0000 + Al Al89 1.0 0.89228 0.58550 0.07148 1.0000 + Al Al90 1.0 0.52282 0.58550 0.07148 1.0000 + Al Al91 1.0 0.78514 0.58550 0.07148 1.0000 + Al Al92 1.0 0.62996 0.58550 0.07148 1.0000 + Al Al93 1.0 0.71740 0.64098 0.16756 1.0000 + Al Al94 1.0 0.87258 0.64098 0.16756 1.0000 + Al Al95 1.0 0.61026 0.64098 0.16756 1.0000 + Al Al96 1.0 0.54250 0.69644 0.07148 1.0000 + Al Al97 1.0 0.69770 0.69644 0.07148 1.0000 + Al Al98 1.0 0.96002 0.69644 0.07148 1.0000 + Al Al99 1.0 0.80484 0.69644 0.07148 1.0000 + O O145 1.0 0.57638 0.63646 0.04206 1.0000 + O O146 1.0 0.83872 0.70098 0.00480 1.0000 + O O147 1.0 0.57638 0.70098 0.13816 1.0000 + O O148 1.0 0.83872 0.63646 0.10090 1.0000 + O O149 1.0 0.57638 0.58550 0.13032 1.0000 + O O150 1.0 0.83872 0.58550 0.20484 1.0000 + O O151 1.0 0.92616 0.69192 0.13814 1.0000 + O O152 1.0 0.66382 0.59002 0.19698 1.0000 + O O153 1.0 0.92616 0.59002 0.13814 1.0000 + O O154 1.0 0.66382 0.69192 0.19698 1.0000 + O O155 1.0 0.92616 0.64098 0.22640 1.0000 + O O156 1.0 0.66382 0.64098 0.10872 1.0000 + O O157 1.0 0.75126 0.74740 0.04206 1.0000 + O O158 1.0 0.48894 0.64550 0.10090 1.0000 + O O159 1.0 0.75126 0.64550 0.04206 1.0000 + O O160 1.0 0.48894 0.74740 0.10090 1.0000 + O O161 1.0 0.75126 0.69644 0.13032 1.0000 + O O162 1.0 0.48894 0.69644 0.01264 1.0000 + Al Al100 1.0 0.89228 0.75194 0.97538 1.0000 + Al Al101 1.0 0.52282 0.75194 0.97538 1.0000 + Al Al102 1.0 0.78514 0.75194 0.97538 1.0000 + Al Al103 1.0 0.62996 0.75194 0.97538 1.0000 + Al Al104 1.0 0.71740 0.80742 0.07146 1.0000 + Al Al105 1.0 0.87258 0.80742 0.07146 1.0000 + Al Al106 1.0 0.61026 0.80742 0.07146 1.0000 + Al Al107 1.0 0.54250 0.86290 0.97538 1.0000 + Al Al108 1.0 0.69770 0.86290 0.97538 1.0000 + Al Al109 1.0 0.96002 0.86290 0.97538 1.0000 + Al Al110 1.0 0.80484 0.86290 0.97538 1.0000 + O O163 1.0 0.57638 0.80290 0.94596 1.0000 + O O164 1.0 0.83872 0.86744 0.90870 1.0000 + O O165 1.0 0.57638 0.86744 0.04206 1.0000 + O O166 1.0 0.83872 0.80290 0.00480 1.0000 + O O167 1.0 0.57638 0.75194 0.03422 1.0000 + O O168 1.0 0.83872 0.75194 0.10874 1.0000 + O O169 1.0 0.92616 0.85838 0.04204 1.0000 + O O170 1.0 0.66382 0.75646 0.10088 1.0000 + O O171 1.0 0.92616 0.75646 0.04204 1.0000 + O O172 1.0 0.66382 0.85838 0.10088 1.0000 + O O173 1.0 0.92616 0.80742 0.13030 1.0000 + O O174 1.0 0.66382 0.80742 0.01262 1.0000 + O O175 1.0 0.75126 0.91386 0.94596 1.0000 + O O176 1.0 0.48894 0.81194 0.00480 1.0000 + O O177 1.0 0.75126 0.81194 0.94596 1.0000 + O O178 1.0 0.48894 0.91386 0.00480 1.0000 + O O179 1.0 0.75126 0.86290 0.03422 1.0000 + O O180 1.0 0.48894 0.86290 0.91654 1.0000 + Al Al111 1.0 0.89228 0.08614 0.55198 1.0000 + Al Al112 1.0 0.52282 0.08614 0.55198 1.0000 + Al Al113 1.0 0.78514 0.08614 0.55198 1.0000 + Al Al114 1.0 0.62996 0.08614 0.55198 1.0000 + Al Al115 1.0 0.71740 0.14162 0.64806 1.0000 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O456 1.0 0.83872 0.08614 0.26194 1.0000 + O O457 1.0 0.92616 0.19258 0.19524 1.0000 + O O458 1.0 0.66382 0.09066 0.25408 1.0000 + O O459 1.0 0.92616 0.09066 0.19524 1.0000 + O O460 1.0 0.66382 0.19258 0.25410 1.0000 + O O461 1.0 0.92616 0.14162 0.28352 1.0000 + O O462 1.0 0.66382 0.14162 0.16582 1.0000 + O O463 1.0 0.75126 0.24806 0.09916 1.0000 + O O464 1.0 0.48894 0.14614 0.15800 1.0000 + O O465 1.0 0.75126 0.14614 0.09916 1.0000 + O O466 1.0 0.48894 0.24806 0.15800 1.0000 + O O467 1.0 0.75126 0.19710 0.18742 1.0000 + O O468 1.0 0.48894 0.19710 0.06974 1.0000 + Al Al287 1.0 0.89228 0.25260 0.03248 1.0000 + Al Al288 1.0 0.52282 0.25260 0.03248 1.0000 + Al Al289 1.0 0.78514 0.25260 0.03248 1.0000 + Al Al290 1.0 0.62996 0.25260 0.03248 1.0000 + Al Al291 1.0 0.71740 0.30808 0.12856 1.0000 + Al Al292 1.0 0.87258 0.30808 0.12856 1.0000 + Al Al293 1.0 0.61026 0.30808 0.12856 1.0000 + Al Al294 1.0 0.54250 0.36354 0.03248 1.0000 + Al Al295 1.0 0.69770 0.36354 0.03248 1.0000 + Al Al296 1.0 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1.0000 + Al Al301 1.0 0.62996 0.41904 0.93638 1.0000 + Al Al302 1.0 0.71740 0.47452 0.03246 1.0000 + Al Al303 1.0 0.87258 0.47452 0.03246 1.0000 + Al Al304 1.0 0.61026 0.47452 0.03246 1.0000 + Al Al305 1.0 0.54250 0.53000 0.93638 1.0000 + Al Al306 1.0 0.69770 0.53000 0.93638 1.0000 + Al Al307 1.0 0.96002 0.53000 0.93638 1.0000 + Al Al308 1.0 0.80484 0.53000 0.93638 1.0000 + O O487 1.0 0.57638 0.47000 0.90696 1.0000 + O O488 1.0 0.83872 0.53454 0.86970 1.0000 + O O489 1.0 0.57638 0.53454 0.00306 1.0000 + O O490 1.0 0.83872 0.47000 0.96580 1.0000 + O O491 1.0 0.57638 0.41904 0.99522 1.0000 + O O492 1.0 0.83872 0.41904 0.06974 1.0000 + O O493 1.0 0.92616 0.52548 0.00304 1.0000 + O O494 1.0 0.66382 0.42356 0.06188 1.0000 + O O495 1.0 0.92616 0.42356 0.00304 1.0000 + O O496 1.0 0.66382 0.52548 0.06190 1.0000 + O O497 1.0 0.92616 0.47452 0.09132 1.0000 + O O498 1.0 0.66382 0.47452 0.97362 1.0000 + O O499 1.0 0.75126 0.58096 0.90696 1.0000 + O O500 1.0 0.48894 0.47904 0.96580 1.0000 + O O501 1.0 0.75126 0.47904 0.90696 1.0000 + O O502 1.0 0.48894 0.58096 0.96580 1.0000 + O O503 1.0 0.75126 0.53000 0.99522 1.0000 + O O504 1.0 0.48894 0.53000 0.87754 1.0000 + Al Al309 1.0 0.89228 0.58550 0.84028 1.0000 + Al Al310 1.0 0.52282 0.58550 0.84028 1.0000 + Al Al311 1.0 0.78514 0.58550 0.84028 1.0000 + Al Al312 1.0 0.62996 0.58550 0.84028 1.0000 + Al Al313 1.0 0.71740 0.64098 0.93636 1.0000 + Al Al314 1.0 0.87258 0.64098 0.93636 1.0000 + Al Al315 1.0 0.61026 0.64098 0.93636 1.0000 + Al Al316 1.0 0.54250 0.69644 0.84028 1.0000 + Al Al317 1.0 0.69770 0.69644 0.84028 1.0000 + Al Al318 1.0 0.96002 0.69644 0.84028 1.0000 + Al Al319 1.0 0.80484 0.69644 0.84028 1.0000 + O O505 1.0 0.57638 0.63646 0.81086 1.0000 + O O506 1.0 0.83872 0.70098 0.77360 1.0000 + O O507 1.0 0.57638 0.70098 0.90696 1.0000 + O O508 1.0 0.83872 0.63646 0.86970 1.0000 + O O509 1.0 0.57638 0.58550 0.89912 1.0000 + O O510 1.0 0.83872 0.58550 0.97364 1.0000 + O O511 1.0 0.92616 0.69192 0.90694 1.0000 + O O512 1.0 0.66382 0.59002 0.96578 1.0000 + O O513 1.0 0.92616 0.59002 0.90694 1.0000 + O O514 1.0 0.66382 0.69192 0.96580 1.0000 + O O515 1.0 0.92616 0.64098 0.99522 1.0000 + O O516 1.0 0.66382 0.64098 0.87752 1.0000 + O O517 1.0 0.75126 0.74740 0.81086 1.0000 + O O518 1.0 0.48894 0.64550 0.86970 1.0000 + O O519 1.0 0.75126 0.64550 0.81086 1.0000 + O O520 1.0 0.48894 0.74740 0.86970 1.0000 + O O521 1.0 0.75126 0.69644 0.89912 1.0000 + O O522 1.0 0.48894 0.69644 0.78144 1.0000 + Al Al320 1.0 0.89228 0.75194 0.74418 1.0000 + Al Al321 1.0 0.52282 0.75194 0.74418 1.0000 + Al Al322 1.0 0.78514 0.75194 0.74418 1.0000 + Al Al323 1.0 0.62996 0.75194 0.74418 1.0000 + Al Al324 1.0 0.71740 0.80742 0.84026 1.0000 + Al Al325 1.0 0.87258 0.80742 0.84026 1.0000 + Al Al326 1.0 0.61026 0.80742 0.84026 1.0000 + Al Al327 1.0 0.54250 0.86290 0.74418 1.0000 + Al Al328 1.0 0.69770 0.86290 0.74418 1.0000 + Al Al329 1.0 0.96002 0.86290 0.74418 1.0000 + Al Al330 1.0 0.80484 0.86290 0.74418 1.0000 + O O523 1.0 0.57638 0.80290 0.71476 1.0000 + O O524 1.0 0.83872 0.86744 0.67750 1.0000 + O O525 1.0 0.57638 0.86744 0.81086 1.0000 + O O526 1.0 0.83872 0.80290 0.77360 1.0000 + O O527 1.0 0.57638 0.75194 0.80302 1.0000 + O O528 1.0 0.83872 0.75194 0.87754 1.0000 + O O529 1.0 0.92616 0.85838 0.81084 1.0000 + O O530 1.0 0.66382 0.75646 0.86968 1.0000 + O O531 1.0 0.92616 0.75646 0.81084 1.0000 + O O532 1.0 0.66382 0.85838 0.86970 1.0000 + O O533 1.0 0.92616 0.80742 0.89912 1.0000 + O O534 1.0 0.66382 0.80742 0.78142 1.0000 + O O535 1.0 0.75126 0.91386 0.71476 1.0000 + O O536 1.0 0.48894 0.81194 0.77360 1.0000 + O O537 1.0 0.75126 0.81194 0.71476 1.0000 + O O538 1.0 0.48894 0.91386 0.77360 1.0000 + O O539 1.0 0.75126 0.86290 0.80302 1.0000 + O O540 1.0 0.48894 0.86290 0.68534 1.0000 diff --git a/Catalyst Models/Clusters for simulation/Al2O3_225_slab_pd.cif b/Catalyst Models/Clusters for simulation/Al2O3_225_slab_pd.cif new file mode 100644 index 0000000..761aecf --- /dev/null +++ b/Catalyst Models/Clusters for simulation/Al2O3_225_slab_pd.cif @@ -0,0 +1,1100 @@ +data_image0 +_chemical_formula_structural Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Pd175 +_chemical_formula_sum "Al360 O540 Pd175" +_cell_length_a 25 +_cell_length_b 25 +_cell_length_c 25 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Al Al1 1.0 0.89228 0.08614 0.16756 1.0000 + Al Al2 1.0 0.52282 0.08614 0.16756 1.0000 + Al Al3 1.0 0.78514 0.08614 0.16756 1.0000 + Al Al4 1.0 0.62996 0.08614 0.16756 1.0000 + Al Al5 1.0 0.71740 0.14162 0.26366 1.0000 + Al Al6 1.0 0.87258 0.14162 0.26366 1.0000 + Al Al7 1.0 0.61026 0.14162 0.26366 1.0000 + Al Al8 1.0 0.45506 0.14162 0.26366 1.0000 + Al Al9 1.0 0.54250 0.19710 0.16758 1.0000 + Al Al10 1.0 0.69770 0.19710 0.16758 1.0000 + Al Al11 1.0 0.96002 0.19710 0.16758 1.0000 + Al Al12 1.0 0.80484 0.19710 0.16758 1.0000 + O O1 1.0 0.57638 0.13710 0.13814 1.0000 + O O2 1.0 0.83872 0.20162 0.10088 1.0000 + O O3 1.0 0.57638 0.20162 0.23424 1.0000 + O O4 1.0 0.83872 0.13710 0.19700 1.0000 + O O5 1.0 0.57638 0.08614 0.22642 1.0000 + O O6 1.0 0.83872 0.08614 0.30092 1.0000 + O O7 1.0 0.92616 0.19258 0.23424 1.0000 + O O8 1.0 0.66382 0.09066 0.29308 1.0000 + O O9 1.0 0.92616 0.09066 0.23424 1.0000 + O O10 1.0 0.66382 0.19258 0.29308 1.0000 + O O11 1.0 0.92616 0.14162 0.32250 1.0000 + O O12 1.0 0.66382 0.14162 0.20482 1.0000 + O O13 1.0 0.75126 0.24806 0.13816 1.0000 + O O14 1.0 0.48894 0.14614 0.19700 1.0000 + O O15 1.0 0.75126 0.14614 0.13816 1.0000 + O O16 1.0 0.48894 0.24806 0.19700 1.0000 + O O17 1.0 0.75126 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1.0000 + Al Al288 1.0 0.80484 0.69644 0.64808 1.0000 + O O415 1.0 0.57638 0.63646 0.61866 1.0000 + O O416 1.0 0.83872 0.70098 0.58140 1.0000 + O O417 1.0 0.57638 0.70098 0.71476 1.0000 + O O418 1.0 0.83872 0.63646 0.67750 1.0000 + O O419 1.0 0.57638 0.58550 0.70692 1.0000 + O O420 1.0 0.83872 0.58550 0.78144 1.0000 + O O421 1.0 0.92616 0.69192 0.71474 1.0000 + O O422 1.0 0.66382 0.59002 0.77358 1.0000 + O O423 1.0 0.92616 0.59002 0.71474 1.0000 + O O424 1.0 0.66382 0.69192 0.77358 1.0000 + O O425 1.0 0.92616 0.64098 0.80300 1.0000 + O O426 1.0 0.66382 0.64098 0.68532 1.0000 + O O427 1.0 0.75126 0.74740 0.61866 1.0000 + O O428 1.0 0.48894 0.64550 0.67750 1.0000 + O O429 1.0 0.75126 0.64550 0.61866 1.0000 + O O430 1.0 0.48894 0.74740 0.67750 1.0000 + O O431 1.0 0.75126 0.69644 0.70692 1.0000 + O O432 1.0 0.48894 0.69644 0.58924 1.0000 + Al Al289 1.0 0.89228 0.75194 0.55198 1.0000 + Al Al290 1.0 0.52282 0.75194 0.55198 1.0000 + Al Al291 1.0 0.78514 0.75194 0.55198 1.0000 + Al Al292 1.0 0.62996 0.75194 0.55198 1.0000 + Al Al293 1.0 0.71740 0.80742 0.64806 1.0000 + Al Al294 1.0 0.87258 0.80742 0.64806 1.0000 + Al Al295 1.0 0.61026 0.80742 0.64806 1.0000 + Al Al296 1.0 0.45506 0.80742 0.64806 1.0000 + Al Al297 1.0 0.54250 0.86290 0.55198 1.0000 + Al Al298 1.0 0.69770 0.86290 0.55198 1.0000 + Al Al299 1.0 0.96002 0.86290 0.55198 1.0000 + Al Al300 1.0 0.80484 0.86290 0.55198 1.0000 + O O433 1.0 0.57638 0.80290 0.52256 1.0000 + O O434 1.0 0.83872 0.86744 0.48530 1.0000 + O O435 1.0 0.57638 0.86744 0.61866 1.0000 + O O436 1.0 0.83872 0.80290 0.58140 1.0000 + O O437 1.0 0.57638 0.75194 0.61082 1.0000 + O O438 1.0 0.83872 0.75194 0.68534 1.0000 + O O439 1.0 0.92616 0.85838 0.61864 1.0000 + O O440 1.0 0.66382 0.75646 0.67748 1.0000 + O O441 1.0 0.92616 0.75646 0.61864 1.0000 + O O442 1.0 0.66382 0.85838 0.67748 1.0000 + O O443 1.0 0.92616 0.80742 0.70690 1.0000 + O O444 1.0 0.66382 0.80742 0.58922 1.0000 + O O445 1.0 0.75126 0.91386 0.52256 1.0000 + O O446 1.0 0.48894 0.81194 0.58140 1.0000 + O O447 1.0 0.75126 0.81194 0.52256 1.0000 + O O448 1.0 0.48894 0.91386 0.58140 1.0000 + O O449 1.0 0.75126 0.86290 0.61082 1.0000 + O O450 1.0 0.48894 0.86290 0.49314 1.0000 + Al Al301 1.0 0.89228 0.08614 0.12858 1.0000 + Al Al302 1.0 0.52282 0.08614 0.12858 1.0000 + Al Al303 1.0 0.78514 0.08614 0.12858 1.0000 + Al Al304 1.0 0.62996 0.08614 0.12858 1.0000 + Al Al305 1.0 0.71740 0.14162 0.22466 1.0000 + Al Al306 1.0 0.87258 0.14162 0.22466 1.0000 + Al Al307 1.0 0.61026 0.14162 0.22466 1.0000 + Al Al308 1.0 0.45506 0.14162 0.22466 1.0000 + Al Al309 1.0 0.54250 0.19710 0.12858 1.0000 + Al Al310 1.0 0.69770 0.19710 0.12858 1.0000 + Al Al311 1.0 0.96002 0.19710 0.12858 1.0000 + Al Al312 1.0 0.80484 0.19710 0.12858 1.0000 + O O451 1.0 0.57638 0.13710 0.09916 1.0000 + O O452 1.0 0.83872 0.20162 0.06190 1.0000 + O O453 1.0 0.57638 0.20162 0.19526 1.0000 + O O454 1.0 0.83872 0.13710 0.15800 1.0000 + O O455 1.0 0.57638 0.08614 0.18742 1.0000 + O O456 1.0 0.83872 0.08614 0.26194 1.0000 + O O457 1.0 0.92616 0.19258 0.19524 1.0000 + O O458 1.0 0.66382 0.09066 0.25408 1.0000 + O O459 1.0 0.92616 0.09066 0.19524 1.0000 + O O460 1.0 0.66382 0.19258 0.25410 1.0000 + O O461 1.0 0.92616 0.14162 0.28352 1.0000 + O O462 1.0 0.66382 0.14162 0.16582 1.0000 + O O463 1.0 0.75126 0.24806 0.09916 1.0000 + O O464 1.0 0.48894 0.14614 0.15800 1.0000 + O O465 1.0 0.75126 0.14614 0.09916 1.0000 + O O466 1.0 0.48894 0.24806 0.15800 1.0000 + O O467 1.0 0.75126 0.19710 0.18742 1.0000 + O O468 1.0 0.48894 0.19710 0.06974 1.0000 + Al Al313 1.0 0.89228 0.25260 0.03248 1.0000 + Al Al314 1.0 0.52282 0.25260 0.03248 1.0000 + Al Al315 1.0 0.78514 0.25260 0.03248 1.0000 + Al Al316 1.0 0.62996 0.25260 0.03248 1.0000 + Al Al317 1.0 0.71740 0.30808 0.12856 1.0000 + Al Al318 1.0 0.87258 0.30808 0.12856 1.0000 + Al Al319 1.0 0.61026 0.30808 0.12856 1.0000 + Al Al320 1.0 0.45506 0.30808 0.12856 1.0000 + Al Al321 1.0 0.54250 0.36354 0.03248 1.0000 + Al Al322 1.0 0.69770 0.36354 0.03248 1.0000 + Al Al323 1.0 0.96002 0.36354 0.03248 1.0000 + Al Al324 1.0 0.80484 0.36354 0.03248 1.0000 + O O469 1.0 0.57638 0.30356 0.00306 1.0000 + O O470 1.0 0.83872 0.36808 0.96580 1.0000 + O O471 1.0 0.57638 0.36808 0.09916 1.0000 + O O472 1.0 0.83872 0.30356 0.06190 1.0000 + O O473 1.0 0.57638 0.25260 0.09132 1.0000 + O O474 1.0 0.83872 0.25260 0.16584 1.0000 + O O475 1.0 0.92616 0.35902 0.09914 1.0000 + O O476 1.0 0.66382 0.25712 0.15798 1.0000 + O O477 1.0 0.92616 0.25712 0.09914 1.0000 + O O478 1.0 0.66382 0.35902 0.15800 1.0000 + O O479 1.0 0.92616 0.30808 0.18742 1.0000 + O O480 1.0 0.66382 0.30808 0.06972 1.0000 + O O481 1.0 0.75126 0.41450 0.00306 1.0000 + O O482 1.0 0.48894 0.31260 0.06190 1.0000 + O O483 1.0 0.75126 0.31260 0.00306 1.0000 + O O484 1.0 0.48894 0.41450 0.06190 1.0000 + O O485 1.0 0.75126 0.36354 0.09132 1.0000 + O O486 1.0 0.48894 0.36354 0.97364 1.0000 + Al Al325 1.0 0.89228 0.41904 0.93638 1.0000 + Al Al326 1.0 0.52282 0.41904 0.93638 1.0000 + Al Al327 1.0 0.78514 0.41904 0.93638 1.0000 + Al Al328 1.0 0.62996 0.41904 0.93638 1.0000 + Al Al329 1.0 0.71740 0.47452 0.03246 1.0000 + Al Al330 1.0 0.87258 0.47452 0.03246 1.0000 + Al Al331 1.0 0.61026 0.47452 0.03246 1.0000 + Al Al332 1.0 0.45506 0.47452 0.03246 1.0000 + Al Al333 1.0 0.54250 0.53000 0.93638 1.0000 + Al Al334 1.0 0.69770 0.53000 0.93638 1.0000 + Al Al335 1.0 0.96002 0.53000 0.93638 1.0000 + Al Al336 1.0 0.80484 0.53000 0.93638 1.0000 + O O487 1.0 0.57638 0.47000 0.90696 1.0000 + O O488 1.0 0.83872 0.53454 0.86970 1.0000 + O O489 1.0 0.57638 0.53454 0.00306 1.0000 + O O490 1.0 0.83872 0.47000 0.96580 1.0000 + O O491 1.0 0.57638 0.41904 0.99522 1.0000 + O O492 1.0 0.83872 0.41904 0.06974 1.0000 + O O493 1.0 0.92616 0.52548 0.00304 1.0000 + O O494 1.0 0.66382 0.42356 0.06188 1.0000 + O O495 1.0 0.92616 0.42356 0.00304 1.0000 + O O496 1.0 0.66382 0.52548 0.06190 1.0000 + O O497 1.0 0.92616 0.47452 0.09132 1.0000 + O O498 1.0 0.66382 0.47452 0.97362 1.0000 + O O499 1.0 0.75126 0.58096 0.90696 1.0000 + O O500 1.0 0.48894 0.47904 0.96580 1.0000 + O O501 1.0 0.75126 0.47904 0.90696 1.0000 + O O502 1.0 0.48894 0.58096 0.96580 1.0000 + O O503 1.0 0.75126 0.53000 0.99522 1.0000 + O O504 1.0 0.48894 0.53000 0.87754 1.0000 + Al Al337 1.0 0.89228 0.58550 0.84028 1.0000 + Al Al338 1.0 0.52282 0.58550 0.84028 1.0000 + Al Al339 1.0 0.78514 0.58550 0.84028 1.0000 + Al Al340 1.0 0.62996 0.58550 0.84028 1.0000 + Al Al341 1.0 0.71740 0.64098 0.93636 1.0000 + Al Al342 1.0 0.87258 0.64098 0.93636 1.0000 + Al Al343 1.0 0.61026 0.64098 0.93636 1.0000 + Al Al344 1.0 0.45506 0.64098 0.93636 1.0000 + Al Al345 1.0 0.54250 0.69644 0.84028 1.0000 + Al Al346 1.0 0.69770 0.69644 0.84028 1.0000 + Al Al347 1.0 0.96002 0.69644 0.84028 1.0000 + Al Al348 1.0 0.80484 0.69644 0.84028 1.0000 + O O505 1.0 0.57638 0.63646 0.81086 1.0000 + O O506 1.0 0.83872 0.70098 0.77360 1.0000 + O O507 1.0 0.57638 0.70098 0.90696 1.0000 + O O508 1.0 0.83872 0.63646 0.86970 1.0000 + O O509 1.0 0.57638 0.58550 0.89912 1.0000 + O O510 1.0 0.83872 0.58550 0.97364 1.0000 + O O511 1.0 0.92616 0.69192 0.90694 1.0000 + O O512 1.0 0.66382 0.59002 0.96578 1.0000 + O O513 1.0 0.92616 0.59002 0.90694 1.0000 + O O514 1.0 0.66382 0.69192 0.96580 1.0000 + O O515 1.0 0.92616 0.64098 0.99522 1.0000 + O O516 1.0 0.66382 0.64098 0.87752 1.0000 + O O517 1.0 0.75126 0.74740 0.81086 1.0000 + O O518 1.0 0.48894 0.64550 0.86970 1.0000 + O O519 1.0 0.75126 0.64550 0.81086 1.0000 + O O520 1.0 0.48894 0.74740 0.86970 1.0000 + O O521 1.0 0.75126 0.69644 0.89912 1.0000 + O O522 1.0 0.48894 0.69644 0.78144 1.0000 + Al Al349 1.0 0.89228 0.75194 0.74418 1.0000 + Al Al350 1.0 0.52282 0.75194 0.74418 1.0000 + Al Al351 1.0 0.78514 0.75194 0.74418 1.0000 + Al Al352 1.0 0.62996 0.75194 0.74418 1.0000 + Al Al353 1.0 0.71740 0.80742 0.84026 1.0000 + Al Al354 1.0 0.87258 0.80742 0.84026 1.0000 + Al Al355 1.0 0.61026 0.80742 0.84026 1.0000 + Al Al356 1.0 0.45506 0.80742 0.84026 1.0000 + Al Al357 1.0 0.54250 0.86290 0.74418 1.0000 + Al Al358 1.0 0.69770 0.86290 0.74418 1.0000 + Al Al359 1.0 0.96002 0.86290 0.74418 1.0000 + Al Al360 1.0 0.80484 0.86290 0.74418 1.0000 + O O523 1.0 0.57638 0.80290 0.71476 1.0000 + O O524 1.0 0.83872 0.86744 0.67750 1.0000 + O O525 1.0 0.57638 0.86744 0.81086 1.0000 + O O526 1.0 0.83872 0.80290 0.77360 1.0000 + O O527 1.0 0.57638 0.75194 0.80302 1.0000 + O O528 1.0 0.83872 0.75194 0.87754 1.0000 + O O529 1.0 0.92616 0.85838 0.81084 1.0000 + O O530 1.0 0.66382 0.75646 0.86968 1.0000 + O O531 1.0 0.92616 0.75646 0.81084 1.0000 + O O532 1.0 0.66382 0.85838 0.86970 1.0000 + O O533 1.0 0.92616 0.80742 0.89912 1.0000 + O O534 1.0 0.66382 0.80742 0.78142 1.0000 + O O535 1.0 0.75126 0.91386 0.71476 1.0000 + O O536 1.0 0.48894 0.81194 0.77360 1.0000 + O O537 1.0 0.75126 0.81194 0.71476 1.0000 + O O538 1.0 0.48894 0.91386 0.77360 1.0000 + O O539 1.0 0.75126 0.86290 0.80302 1.0000 + O O540 1.0 0.48894 0.86290 0.68534 1.0000 + Pd Pd1 1.0 0.12026 0.16086 0.53344 1.0000 + Pd Pd2 1.0 0.04184 0.23924 0.53286 1.0000 + Pd Pd3 1.0 0.11964 0.23924 0.61186 1.0000 + Pd Pd4 1.0 0.04246 0.16086 0.45444 1.0000 + Pd Pd5 1.0 0.12146 0.16092 0.37664 1.0000 + Pd Pd6 1.0 0.04302 0.23930 0.37608 1.0000 + Pd Pd7 1.0 0.12082 0.23930 0.45506 1.0000 + Pd Pd8 1.0 0.12202 0.23934 0.29826 1.0000 + Pd Pd9 1.0 0.27586 0.16086 0.69142 1.0000 + Pd Pd10 1.0 0.19744 0.23924 0.69084 1.0000 + Pd Pd11 1.0 0.27524 0.23924 0.76984 1.0000 + Pd Pd12 1.0 0.19806 0.16086 0.61244 1.0000 + Pd Pd13 1.0 0.27706 0.16092 0.53462 1.0000 + Pd Pd14 1.0 0.19864 0.23930 0.53406 1.0000 + Pd Pd15 1.0 0.27644 0.23930 0.61306 1.0000 + Pd Pd16 1.0 0.19926 0.16092 0.45562 1.0000 + Pd Pd17 1.0 0.27824 0.16096 0.37784 1.0000 + Pd Pd18 1.0 0.19982 0.23934 0.37726 1.0000 + Pd Pd19 1.0 0.27762 0.23934 0.45624 1.0000 + Pd Pd20 1.0 0.20044 0.16096 0.29884 1.0000 + Pd Pd21 1.0 0.27944 0.16102 0.22102 1.0000 + Pd Pd22 1.0 0.20102 0.23940 0.22046 1.0000 + Pd Pd23 1.0 0.27882 0.23940 0.29946 1.0000 + Pd Pd24 1.0 0.28000 0.23944 0.14266 1.0000 + Pd Pd25 1.0 0.35366 0.16086 0.77042 1.0000 + Pd Pd26 1.0 0.35424 0.23930 0.69204 1.0000 + Pd Pd27 1.0 0.35486 0.16092 0.61362 1.0000 + Pd Pd28 1.0 0.35542 0.23934 0.53524 1.0000 + Pd Pd29 1.0 0.35604 0.16096 0.45682 1.0000 + Pd Pd30 1.0 0.35662 0.23940 0.37846 1.0000 + Pd Pd31 1.0 0.35724 0.16102 0.30002 1.0000 + Pd Pd32 1.0 0.35780 0.23944 0.22164 1.0000 + Pd Pd33 1.0 0.35842 0.16108 0.14324 1.0000 + Pd Pd34 1.0 0.11902 0.31762 0.69028 1.0000 + Pd Pd35 1.0 0.04060 0.39600 0.68970 1.0000 + Pd Pd36 1.0 0.11840 0.39600 0.76870 1.0000 + Pd Pd37 1.0 0.04122 0.31762 0.61130 1.0000 + Pd Pd38 1.0 0.12020 0.31766 0.53348 1.0000 + Pd Pd39 1.0 0.04178 0.39604 0.53292 1.0000 + Pd Pd40 1.0 0.11958 0.39604 0.61192 1.0000 + Pd Pd41 1.0 0.04240 0.31766 0.45448 1.0000 + Pd Pd42 1.0 0.12140 0.31772 0.37670 1.0000 + Pd Pd43 1.0 0.04298 0.39610 0.37612 1.0000 + Pd Pd44 1.0 0.12078 0.39610 0.45510 1.0000 + Pd Pd45 1.0 0.04360 0.31772 0.29770 1.0000 + Pd Pd46 1.0 0.12258 0.31778 0.21988 1.0000 + Pd Pd47 1.0 0.04416 0.39614 0.21932 1.0000 + Pd Pd48 1.0 0.12196 0.39614 0.29832 1.0000 + Pd Pd49 1.0 0.12316 0.39620 0.14152 1.0000 + Pd Pd50 1.0 0.19682 0.31762 0.76928 1.0000 + Pd Pd51 1.0 0.27582 0.31766 0.69146 1.0000 + Pd Pd52 1.0 0.19738 0.39604 0.69090 1.0000 + Pd Pd53 1.0 0.27518 0.39604 0.76990 1.0000 + Pd Pd54 1.0 0.19800 0.31766 0.61248 1.0000 + Pd Pd55 1.0 0.27700 0.31772 0.53468 1.0000 + Pd Pd56 1.0 0.19858 0.39610 0.53410 1.0000 + Pd Pd57 1.0 0.27638 0.39610 0.61310 1.0000 + Pd Pd58 1.0 0.19920 0.31772 0.45568 1.0000 + Pd Pd59 1.0 0.27820 0.31778 0.37788 1.0000 + Pd Pd60 1.0 0.19976 0.39614 0.37732 1.0000 + Pd Pd61 1.0 0.27758 0.39614 0.45630 1.0000 + Pd Pd62 1.0 0.20040 0.31778 0.29888 1.0000 + Pd Pd63 1.0 0.27938 0.31782 0.22108 1.0000 + Pd Pd64 1.0 0.20096 0.39620 0.22050 1.0000 + Pd Pd65 1.0 0.27876 0.39620 0.29950 1.0000 + Pd Pd66 1.0 0.20158 0.31782 0.14210 1.0000 + Pd Pd67 1.0 0.27996 0.39626 0.14272 1.0000 + Pd Pd68 1.0 0.35362 0.31766 0.77046 1.0000 + Pd Pd69 1.0 0.35418 0.39610 0.69208 1.0000 + Pd Pd70 1.0 0.35480 0.31772 0.61368 1.0000 + Pd Pd71 1.0 0.35538 0.39614 0.53530 1.0000 + Pd Pd72 1.0 0.35600 0.31778 0.45686 1.0000 + Pd Pd73 1.0 0.35656 0.39620 0.37850 1.0000 + Pd Pd74 1.0 0.35718 0.31782 0.30008 1.0000 + Pd Pd75 1.0 0.35776 0.39626 0.22170 1.0000 + Pd Pd76 1.0 0.35838 0.31788 0.14328 1.0000 + Pd Pd77 1.0 0.03998 0.47436 0.76814 1.0000 + Pd Pd78 1.0 0.11896 0.47442 0.69032 1.0000 + Pd Pd79 1.0 0.04054 0.55280 0.68976 1.0000 + Pd Pd80 1.0 0.11834 0.55280 0.76876 1.0000 + Pd Pd81 1.0 0.04116 0.47442 0.61134 1.0000 + Pd Pd82 1.0 0.12016 0.47446 0.53354 1.0000 + Pd Pd83 1.0 0.04174 0.55284 0.53296 1.0000 + Pd Pd84 1.0 0.11954 0.55284 0.61196 1.0000 + Pd Pd85 1.0 0.04236 0.47446 0.45454 1.0000 + Pd Pd86 1.0 0.12134 0.47452 0.37674 1.0000 + Pd Pd87 1.0 0.04292 0.55290 0.37618 1.0000 + Pd Pd88 1.0 0.12072 0.55290 0.45516 1.0000 + Pd Pd89 1.0 0.04354 0.47452 0.29774 1.0000 + Pd Pd90 1.0 0.12254 0.47458 0.21994 1.0000 + Pd Pd91 1.0 0.04412 0.55294 0.21936 1.0000 + Pd Pd92 1.0 0.12192 0.55294 0.29836 1.0000 + Pd Pd93 1.0 0.04474 0.47458 0.14096 1.0000 + Pd Pd94 1.0 0.12310 0.55300 0.14158 1.0000 + Pd Pd95 1.0 0.19676 0.47442 0.76932 1.0000 + Pd Pd96 1.0 0.27576 0.47446 0.69152 1.0000 + Pd Pd97 1.0 0.19734 0.55284 0.69094 1.0000 + Pd Pd98 1.0 0.27514 0.55284 0.76994 1.0000 + Pd Pd99 1.0 0.19796 0.47446 0.61254 1.0000 + Pd Pd100 1.0 0.27696 0.47452 0.53472 1.0000 + Pd Pd101 1.0 0.19852 0.55290 0.53416 1.0000 + Pd Pd102 1.0 0.27632 0.55290 0.61316 1.0000 + Pd Pd103 1.0 0.19914 0.47452 0.45572 1.0000 + Pd Pd104 1.0 0.27814 0.47458 0.37794 1.0000 + Pd Pd105 1.0 0.19972 0.55294 0.37736 1.0000 + Pd Pd106 1.0 0.27752 0.55294 0.45634 1.0000 + Pd Pd107 1.0 0.20034 0.47458 0.29894 1.0000 + Pd Pd108 1.0 0.27934 0.47462 0.22112 1.0000 + Pd Pd109 1.0 0.20090 0.55300 0.22056 1.0000 + Pd Pd110 1.0 0.27872 0.55300 0.29956 1.0000 + Pd Pd111 1.0 0.20152 0.47462 0.14214 1.0000 + Pd Pd112 1.0 0.27990 0.55306 0.14276 1.0000 + Pd Pd113 1.0 0.35356 0.47446 0.77052 1.0000 + Pd Pd114 1.0 0.35414 0.55290 0.69214 1.0000 + Pd Pd115 1.0 0.35476 0.47452 0.61372 1.0000 + Pd Pd116 1.0 0.35532 0.55294 0.53534 1.0000 + Pd Pd117 1.0 0.35594 0.47458 0.45692 1.0000 + Pd Pd118 1.0 0.35652 0.55300 0.37856 1.0000 + Pd Pd119 1.0 0.35714 0.47462 0.30012 1.0000 + Pd Pd120 1.0 0.35770 0.55306 0.22174 1.0000 + Pd Pd121 1.0 0.35832 0.47468 0.14334 1.0000 + Pd Pd122 1.0 0.11892 0.63120 0.69038 1.0000 + Pd Pd123 1.0 0.04110 0.63120 0.61140 1.0000 + Pd Pd124 1.0 0.12010 0.63126 0.53360 1.0000 + Pd Pd125 1.0 0.04168 0.70964 0.53302 1.0000 + Pd Pd126 1.0 0.11948 0.70964 0.61202 1.0000 + Pd Pd127 1.0 0.04230 0.63126 0.45460 1.0000 + Pd Pd128 1.0 0.12130 0.63130 0.37680 1.0000 + Pd Pd129 1.0 0.04286 0.70968 0.37624 1.0000 + Pd Pd130 1.0 0.12068 0.70968 0.45522 1.0000 + Pd Pd131 1.0 0.04350 0.63130 0.29780 1.0000 + Pd Pd132 1.0 0.12248 0.63136 0.22000 1.0000 + Pd Pd133 1.0 0.12186 0.70974 0.29842 1.0000 + Pd Pd134 1.0 0.19672 0.63120 0.76938 1.0000 + Pd Pd135 1.0 0.27570 0.63126 0.69158 1.0000 + Pd Pd136 1.0 0.19728 0.70964 0.69100 1.0000 + Pd Pd137 1.0 0.27508 0.70964 0.77000 1.0000 + Pd Pd138 1.0 0.19790 0.63126 0.61260 1.0000 + Pd Pd139 1.0 0.27690 0.63130 0.53478 1.0000 + Pd Pd140 1.0 0.19848 0.70968 0.53422 1.0000 + Pd Pd141 1.0 0.27628 0.70968 0.61322 1.0000 + Pd Pd142 1.0 0.19910 0.63130 0.45578 1.0000 + Pd Pd143 1.0 0.27808 0.63136 0.37800 1.0000 + Pd Pd144 1.0 0.19966 0.70974 0.37742 1.0000 + Pd Pd145 1.0 0.27746 0.70974 0.45640 1.0000 + Pd Pd146 1.0 0.20028 0.63136 0.29900 1.0000 + Pd Pd147 1.0 0.27928 0.63142 0.22118 1.0000 + Pd Pd148 1.0 0.20086 0.70978 0.22062 1.0000 + Pd Pd149 1.0 0.27866 0.70978 0.29962 1.0000 + Pd Pd150 1.0 0.20148 0.63142 0.14220 1.0000 + Pd Pd151 1.0 0.27984 0.70984 0.14282 1.0000 + Pd Pd152 1.0 0.35350 0.63126 0.77058 1.0000 + Pd Pd153 1.0 0.35408 0.70968 0.69220 1.0000 + Pd Pd154 1.0 0.35470 0.63130 0.61378 1.0000 + Pd Pd155 1.0 0.35526 0.70974 0.53540 1.0000 + Pd Pd156 1.0 0.35590 0.63136 0.45698 1.0000 + Pd Pd157 1.0 0.35646 0.70978 0.37862 1.0000 + Pd Pd158 1.0 0.35708 0.63142 0.30018 1.0000 + Pd Pd159 1.0 0.35766 0.70984 0.22180 1.0000 + Pd Pd160 1.0 0.35828 0.63146 0.14340 1.0000 + Pd Pd161 1.0 0.12006 0.78806 0.53364 1.0000 + Pd Pd162 1.0 0.04224 0.78806 0.45464 1.0000 + Pd Pd163 1.0 0.12124 0.78810 0.37686 1.0000 + Pd Pd164 1.0 0.27566 0.78806 0.69162 1.0000 + Pd Pd165 1.0 0.19786 0.78806 0.61264 1.0000 + Pd Pd166 1.0 0.27684 0.78810 0.53484 1.0000 + Pd Pd167 1.0 0.19904 0.78810 0.45584 1.0000 + Pd Pd168 1.0 0.27804 0.78816 0.37804 1.0000 + Pd Pd169 1.0 0.20024 0.78816 0.29904 1.0000 + Pd Pd170 1.0 0.27922 0.78822 0.22124 1.0000 + Pd Pd171 1.0 0.35346 0.78806 0.77062 1.0000 + Pd Pd172 1.0 0.35464 0.78810 0.61384 1.0000 + Pd Pd173 1.0 0.35584 0.78816 0.45702 1.0000 + Pd Pd174 1.0 0.35702 0.78822 0.30024 1.0000 + Pd Pd175 1.0 0.35822 0.78826 0.14344 1.0000 diff --git a/Catalyst Models/Clusters for simulation/TiO2_141_slab_pd.cfg b/Catalyst Models/Clusters for simulation/TiO2_141_slab_pd.cfg new file mode 100644 index 0000000..d811d5f --- /dev/null +++ b/Catalyst Models/Clusters for simulation/TiO2_141_slab_pd.cfg @@ -0,0 +1,4066 @@ +Number of particles = 1351 +A = 1.0 Angstrom +H0(1,1) = 32.000000 A +H0(1,2) = 0.000000 A +H0(1,3) = 0.000000 A +H0(2,1) = 0.000000 A +H0(2,2) = 29.000000 A +H0(2,3) = 0.000000 A +H0(3,1) = 0.000000 A +H0(3,2) = 0.000000 A +H0(3,3) = 29.000000 A +entry_count = 7 +auxiliary[0] = masses [a.u.] +47.867000 +Ti +7.979814e-01 1.415518e-01 1.415517e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01 +47.867000 +Ti +9.482937e-01 7.637934e-02 7.637933e-02 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01 +47.867000 +Ti +7.228250e-01 7.637934e-02 1.415517e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01 +47.867000 +Ti +8.731376e-01 1.415518e-01 7.637933e-02 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01 +15.999000 +O +8.108624e-01 1.415518e-01 7.637933e-02 0.000000e+00 0.000000e+00 0.000000e+00 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+2.967063e-01 6.677586e-01 6.677586e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.064200e+02 +106.420000 +Pd +2.967063e-01 7.353449e-01 7.353448e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.064200e+02 +106.420000 +Pd +2.967063e-01 6.677586e-01 8.029310e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.064200e+02 +106.420000 +Pd +2.967063e-01 8.029310e-01 2.622413e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.064200e+02 +106.420000 +Pd +2.967063e-01 8.029310e-01 3.974138e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.064200e+02 +106.420000 +Pd +2.967063e-01 8.029310e-01 5.325862e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.064200e+02 +106.420000 +Pd +2.967063e-01 8.029310e-01 6.677586e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.064200e+02 +106.420000 +Pd +2.967063e-01 8.029310e-01 8.029310e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.064200e+02 diff --git a/Catalyst Models/Clusters for simulation/TiO2_141_slab_pd_chopped.cfg b/Catalyst Models/Clusters for simulation/TiO2_141_slab_pd_chopped.cfg new file mode 100644 index 0000000..35bf227 --- /dev/null +++ b/Catalyst Models/Clusters for simulation/TiO2_141_slab_pd_chopped.cfg @@ -0,0 +1,154 @@ +Number of particles = 47 +A = 1.0 Angstrom +H0(1,1) = 32.000000 A +H0(1,2) = 0.000000 A +H0(1,3) = 0.000000 A +H0(2,1) = 0.000000 A +H0(2,2) = 29.000000 A +H0(2,3) = 0.000000 A +H0(3,1) = 0.000000 A +H0(3,2) = 0.000000 A +H0(3,3) = 29.000000 A +entry_count = 7 +auxiliary[0] = masses [a.u.] +47.867000 +Ti +5.413751e-01 1.415518e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01 +47.867000 +Ti +4.662187e-01 7.637932e-02 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01 +15.999000 +O +4.039438e-01 7.637932e-02 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01 +15.999000 +O +4.790999e-01 1.415518e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01 +15.999000 +O +6.036501e-01 1.415518e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01 +15.999000 +O 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0.000000e+00 0.000000e+00 1.064200e+02 +106.420000 +Pd +3.407250e-01 3.974138e-01 5.048276e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.064200e+02 +106.420000 +Pd +3.407250e-01 5.325862e-01 5.048276e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.064200e+02 +106.420000 +Pd +3.407250e-01 6.677586e-01 5.048276e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.064200e+02 +106.420000 +Pd +3.407250e-01 8.029310e-01 5.048276e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.064200e+02 diff --git a/Catalyst Models/Clusters for simulation/ZnO_186_slab_pd.cfg b/Catalyst Models/Clusters for simulation/ZnO_186_slab_pd.cfg new file mode 100644 index 0000000..e66d5ce --- /dev/null +++ b/Catalyst Models/Clusters for simulation/ZnO_186_slab_pd.cfg @@ -0,0 +1,2836 @@ +Number of particles = 941 +A = 1.0 Angstrom +H0(1,1) = 29.000000 A +H0(1,2) = 0.000000 A +H0(1,3) = 0.000000 A +H0(2,1) = 0.000000 A +H0(2,2) = 29.000000 A +H0(2,3) = 0.000000 A +H0(3,1) = 0.000000 A +H0(3,2) = 0.000000 A +H0(3,3) = 29.000000 A 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new file mode 100644 index 0000000..3309049 --- /dev/null +++ b/Catalyst Models/Misc/Al2O3_167_slab.cfg @@ -0,0 +1,2713 @@ +Number of particles = 900 +A = 1.0 Angstrom +H0(1,1) = 38.830163 A +H0(1,2) = 0.000000 A +H0(1,3) = 0.000000 A +H0(2,1) = -17.012568 A +H0(2,2) = 29.466632 A +H0(2,3) = 0.000000 A +H0(3,1) = 0.000000 A +H0(3,2) = 0.000000 A +H0(3,3) = 23.116253 A +entry_count = 7 +auxiliary[0] = masses [a.u.] +26.981538 +Al +1.304481e-01 1.488699e-01 3.002194e-01 0.000000e+00 0.000000e+00 0.000000e+00 2.698154e+01 +26.981538 +Al +1.304481e-01 1.488699e-01 6.997807e-01 0.000000e+00 0.000000e+00 0.000000e+00 2.698154e+01 +26.981538 +Al +1.304481e-01 1.488699e-01 4.160787e-01 0.000000e+00 0.000000e+00 0.000000e+00 2.698154e+01 +26.981538 +Al +1.304481e-01 1.488699e-01 5.839213e-01 0.000000e+00 0.000000e+00 0.000000e+00 2.698154e+01 +26.981538 +Al +2.129445e-01 1.959432e-01 4.893540e-01 0.000000e+00 0.000000e+00 0.000000e+00 2.698154e+01 +26.981538 +Al +2.129445e-01 1.959432e-01 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a/Catalyst Models/Misc/Al2O3_single_slice_small.cfg b/Catalyst Models/Misc/Al2O3_single_slice_small.cfg new file mode 100644 index 0000000..230dd43 --- /dev/null +++ b/Catalyst Models/Misc/Al2O3_single_slice_small.cfg @@ -0,0 +1,52 @@ +Number of particles = 13 +A = 1.0 Angstrom +H0(1,1) = 50.000000 A +H0(1,2) = 0.000000 A +H0(1,3) = 0.000000 A +H0(2,1) = 0.000000 A +H0(2,2) = 50.000000 A +H0(2,3) = 0.000000 A +H0(3,1) = 0.000000 A +H0(3,2) = 0.000000 A +H0(3,3) = 50.000000 A +entry_count = 7 +auxiliary[0] = masses [a.u.] +15.999000 +O +5.039200e-01 4.711250e-01 5.084700e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01 +15.999000 +O +5.480500e-01 4.456450e-01 5.084700e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01 +26.981538 +Al +5.186400e-01 5.011350e-01 4.915300e-01 0.000000e+00 0.000000e+00 0.000000e+00 2.698154e+01 +15.999000 +O +5.519700e-01 5.033950e-01 5.084700e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01 +15.999000 +O +5.519700e-01 5.543550e-01 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Models/Misc/Pd_nanoparticle_225.cfg new file mode 100644 index 0000000..eefc6d8 --- /dev/null +++ b/Catalyst Models/Misc/Pd_nanoparticle_225.cfg @@ -0,0 +1,939 @@ +Number of particles = 309 +A = 1.0 Angstrom +H0(1,1) = 1.000000 A +H0(1,2) = 0.000000 A +H0(1,3) = 0.000000 A +H0(2,1) = 0.000000 A +H0(2,2) = 1.000000 A +H0(2,3) = 0.000000 A +H0(3,1) = 0.000000 A +H0(3,2) = 0.000000 A +H0(3,3) = 1.000000 A +entry_count = 6 +106.420000 +Pd +-7.840000e+00 -5.880000e+00 -1.960000e+00 0.000000e+00 0.000000e+00 0.000000e+00 +106.420000 +Pd +-5.880000e+00 -7.840000e+00 -1.960000e+00 0.000000e+00 0.000000e+00 0.000000e+00 +106.420000 +Pd +-5.880000e+00 -5.880000e+00 -3.920000e+00 0.000000e+00 0.000000e+00 0.000000e+00 +106.420000 +Pd +-7.840000e+00 -7.840000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 +106.420000 +Pd +-7.840000e+00 -5.880000e+00 1.960000e+00 0.000000e+00 0.000000e+00 0.000000e+00 +106.420000 +Pd +-5.880000e+00 -7.840000e+00 1.960000e+00 0.000000e+00 0.000000e+00 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b/Catalyst Models/Misc/Pd_nanoparticle_225_wulff.cfg @@ -0,0 +1,1389 @@ +Number of particles = 459 +A = 1.0 Angstrom +H0(1,1) = 1.000000 A +H0(1,2) = 0.000000 A +H0(1,3) = 0.000000 A +H0(2,1) = 0.000000 A +H0(2,2) = 1.000000 A +H0(2,3) = 0.000000 A +H0(3,1) = 0.000000 A +H0(3,2) = 0.000000 A +H0(3,3) = 1.000000 A +entry_count = 6 +106.420000 +Pd +-9.800000e+00 -5.880000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 +106.420000 +Pd +-1.176000e+01 -1.960000e+00 -1.960000e+00 0.000000e+00 0.000000e+00 0.000000e+00 +106.420000 +Pd +-9.800000e+00 -3.920000e+00 -1.960000e+00 0.000000e+00 0.000000e+00 0.000000e+00 +106.420000 +Pd +-9.800000e+00 -1.960000e+00 -3.920000e+00 0.000000e+00 0.000000e+00 0.000000e+00 +106.420000 +Pd +-1.176000e+01 -3.920000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 +106.420000 +Pd +-1.176000e+01 -1.960000e+00 1.960000e+00 0.000000e+00 0.000000e+00 0.000000e+00 +106.420000 +Pd +-9.800000e+00 -3.920000e+00 1.960000e+00 0.000000e+00 0.000000e+00 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0.000000e+00 diff --git a/Catalyst Models/Misc/ZnO_186_slab.cfg b/Catalyst Models/Misc/ZnO_186_slab.cfg new file mode 100644 index 0000000..3c2f8a1 --- /dev/null +++ b/Catalyst Models/Misc/ZnO_186_slab.cfg @@ -0,0 +1,2317 @@ +Number of particles = 768 +A = 1.0 Angstrom +H0(1,1) = 35.920000 A +H0(1,2) = 0.000000 A +H0(1,3) = 0.000000 A +H0(2,1) = -17.960000 A +H0(2,2) = 31.107632 A +H0(2,3) = 0.000000 A +H0(3,1) = 0.000000 A +H0(3,2) = 0.000000 A +H0(3,3) = 25.660000 A +entry_count = 7 +auxiliary[0] = masses [a.u.] +65.380000 +Zn +1.993319e-01 1.692650e-01 3.088652e-01 0.000000e+00 0.000000e+00 0.000000e+00 6.538000e+01 +65.380000 +Zn +1.692650e-01 1.993319e-01 2.071505e-01 0.000000e+00 0.000000e+00 0.000000e+00 6.538000e+01 +15.999000 +O +1.993319e-01 1.692650e-01 3.859906e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01 +15.999000 +O +1.692650e-01 1.993319e-01 2.842759e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01 +65.380000 +Zn +1.993319e-01 1.692650e-01 5.122946e-01 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/dev/null +++ b/Catalyst Models/Misc/pd_al_first_test.cif @@ -0,0 +1,1100 @@ +data_image0 +_chemical_formula_structural Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Pd175 +_chemical_formula_sum "Al360 O540 Pd175" +_cell_length_a 50 +_cell_length_b 50 +_cell_length_c 50 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Al Al1 1.0 0.21300 0.26106 0.30386 1.0000 + Al Al2 1.0 0.21300 0.26106 0.48859 1.0000 + Al Al3 1.0 0.21300 0.26106 0.35743 1.0000 + Al Al4 1.0 0.21300 0.26106 0.43502 1.0000 + Al Al5 1.0 0.27707 0.29309 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Al287 1.0 0.62944 0.61342 0.26999 1.0000 + Al Al288 1.0 0.62944 0.61342 0.34758 1.0000 + O O415 1.0 0.59741 0.57878 0.46181 1.0000 + O O416 1.0 0.59741 0.61604 0.33064 1.0000 + O O417 1.0 0.66409 0.61604 0.46181 1.0000 + O O418 1.0 0.62683 0.57878 0.33064 1.0000 + O O419 1.0 0.62683 0.54936 0.46181 1.0000 + O O420 1.0 0.66409 0.54936 0.33064 1.0000 + O O421 1.0 0.66147 0.61081 0.28692 1.0000 + O O422 1.0 0.66147 0.55197 0.41809 1.0000 + O O423 1.0 0.63205 0.55197 0.28692 1.0000 + O O424 1.0 0.69089 0.61081 0.41809 1.0000 + O O425 1.0 0.69089 0.58139 0.28692 1.0000 + O O426 1.0 0.63205 0.58139 0.41809 1.0000 + O O427 1.0 0.62944 0.64284 0.37437 1.0000 + O O428 1.0 0.62944 0.58400 0.50553 1.0000 + O O429 1.0 0.60002 0.58400 0.37437 1.0000 + O O430 1.0 0.65886 0.64284 0.50553 1.0000 + O O431 1.0 0.65886 0.61342 0.37437 1.0000 + O O432 1.0 0.60002 0.61342 0.50553 1.0000 + Al Al289 1.0 0.59741 0.64546 0.30386 1.0000 + Al Al290 1.0 0.59741 0.64546 0.48859 1.0000 + Al Al291 1.0 0.59741 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0.37437 1.0000 + O O446 1.0 0.62944 0.68010 0.50553 1.0000 + O O447 1.0 0.60002 0.68010 0.37437 1.0000 + O O448 1.0 0.65886 0.73894 0.50553 1.0000 + O O449 1.0 0.65886 0.70952 0.37437 1.0000 + O O450 1.0 0.60002 0.70952 0.50553 1.0000 + Al Al301 1.0 0.69351 0.26106 0.30386 1.0000 + Al Al302 1.0 0.69351 0.26106 0.48859 1.0000 + Al Al303 1.0 0.69351 0.26106 0.35743 1.0000 + Al Al304 1.0 0.69351 0.26106 0.43502 1.0000 + Al Al305 1.0 0.75757 0.29309 0.39130 1.0000 + Al Al306 1.0 0.75757 0.29309 0.31371 1.0000 + Al Al307 1.0 0.75757 0.29309 0.44487 1.0000 + Al Al308 1.0 0.75757 0.29309 0.52247 1.0000 + Al Al309 1.0 0.72554 0.32512 0.47875 1.0000 + Al Al310 1.0 0.72554 0.32512 0.40115 1.0000 + Al Al311 1.0 0.72554 0.32512 0.26999 1.0000 + Al Al312 1.0 0.72554 0.32512 0.34758 1.0000 + O O451 1.0 0.69351 0.29048 0.46181 1.0000 + O O452 1.0 0.69351 0.32773 0.33064 1.0000 + O O453 1.0 0.76019 0.32773 0.46181 1.0000 + O O454 1.0 0.72293 0.29048 0.33064 1.0000 + O O455 1.0 0.72293 0.26106 0.46181 1.0000 + O O456 1.0 0.76019 0.26106 0.33064 1.0000 + O O457 1.0 0.75757 0.32251 0.28692 1.0000 + O O458 1.0 0.75757 0.26367 0.41809 1.0000 + O O459 1.0 0.72815 0.26367 0.28692 1.0000 + O O460 1.0 0.78700 0.32251 0.41809 1.0000 + O O461 1.0 0.78700 0.29309 0.28692 1.0000 + O O462 1.0 0.72815 0.29309 0.41809 1.0000 + O O463 1.0 0.72554 0.35454 0.37437 1.0000 + O O464 1.0 0.72554 0.29570 0.50553 1.0000 + O O465 1.0 0.69612 0.29570 0.37437 1.0000 + O O466 1.0 0.75496 0.35454 0.50553 1.0000 + O O467 1.0 0.75496 0.32512 0.37437 1.0000 + O O468 1.0 0.69612 0.32512 0.50553 1.0000 + Al Al313 1.0 0.69351 0.35716 0.30386 1.0000 + Al Al314 1.0 0.69351 0.35716 0.48859 1.0000 + Al Al315 1.0 0.69351 0.35716 0.35743 1.0000 + Al Al316 1.0 0.69351 0.35716 0.43502 1.0000 + Al Al317 1.0 0.75757 0.38919 0.39130 1.0000 + Al Al318 1.0 0.75757 0.38919 0.31371 1.0000 + Al Al319 1.0 0.75757 0.38919 0.44487 1.0000 + Al Al320 1.0 0.75757 0.38919 0.52247 1.0000 + Al Al321 1.0 0.72554 0.42122 0.47875 1.0000 + Al Al322 1.0 0.72554 0.42122 0.40115 1.0000 + Al Al323 1.0 0.72554 0.42122 0.26999 1.0000 + Al Al324 1.0 0.72554 0.42122 0.34758 1.0000 + O O469 1.0 0.69351 0.38658 0.46181 1.0000 + O O470 1.0 0.69351 0.42384 0.33064 1.0000 + O O471 1.0 0.76019 0.42384 0.46181 1.0000 + O O472 1.0 0.72293 0.38658 0.33064 1.0000 + O O473 1.0 0.72293 0.35716 0.46181 1.0000 + O O474 1.0 0.76019 0.35716 0.33064 1.0000 + O O475 1.0 0.75757 0.41861 0.28692 1.0000 + O O476 1.0 0.75757 0.35977 0.41809 1.0000 + O O477 1.0 0.72815 0.35977 0.28692 1.0000 + O O478 1.0 0.78700 0.41861 0.41809 1.0000 + O O479 1.0 0.78700 0.38919 0.28692 1.0000 + O O480 1.0 0.72815 0.38919 0.41809 1.0000 + O O481 1.0 0.72554 0.45064 0.37437 1.0000 + O O482 1.0 0.72554 0.39180 0.50553 1.0000 + O O483 1.0 0.69612 0.39180 0.37437 1.0000 + O O484 1.0 0.75496 0.45064 0.50553 1.0000 + O O485 1.0 0.75496 0.42122 0.37437 1.0000 + O O486 1.0 0.69612 0.42122 0.50553 1.0000 + Al Al325 1.0 0.69351 0.45326 0.30386 1.0000 + Al Al326 1.0 0.69351 0.45326 0.48859 1.0000 + Al Al327 1.0 0.69351 0.45326 0.35743 1.0000 + Al Al328 1.0 0.69351 0.45326 0.43502 1.0000 + Al Al329 1.0 0.75757 0.48529 0.39130 1.0000 + Al Al330 1.0 0.75757 0.48529 0.31371 1.0000 + Al Al331 1.0 0.75757 0.48529 0.44487 1.0000 + Al Al332 1.0 0.75757 0.48529 0.52247 1.0000 + Al Al333 1.0 0.72554 0.51732 0.47875 1.0000 + Al Al334 1.0 0.72554 0.51732 0.40115 1.0000 + Al Al335 1.0 0.72554 0.51732 0.26999 1.0000 + Al Al336 1.0 0.72554 0.51732 0.34758 1.0000 + O O487 1.0 0.69351 0.48268 0.46181 1.0000 + O O488 1.0 0.69351 0.51994 0.33064 1.0000 + O O489 1.0 0.76019 0.51994 0.46181 1.0000 + O O490 1.0 0.72293 0.48268 0.33064 1.0000 + O O491 1.0 0.72293 0.45326 0.46181 1.0000 + O O492 1.0 0.76019 0.45326 0.33064 1.0000 + O O493 1.0 0.75757 0.51471 0.28692 1.0000 + O O494 1.0 0.75757 0.45587 0.41809 1.0000 + O O495 1.0 0.72815 0.45587 0.28692 1.0000 + O O496 1.0 0.78700 0.51471 0.41809 1.0000 + O O497 1.0 0.78700 0.48529 0.28692 1.0000 + O O498 1.0 0.72815 0.48529 0.41809 1.0000 + O O499 1.0 0.72554 0.54674 0.37437 1.0000 + O O500 1.0 0.72554 0.48790 0.50553 1.0000 + O O501 1.0 0.69612 0.48790 0.37437 1.0000 + O O502 1.0 0.75496 0.54674 0.50553 1.0000 + O O503 1.0 0.75496 0.51732 0.37437 1.0000 + O O504 1.0 0.69612 0.51732 0.50553 1.0000 + Al Al337 1.0 0.69351 0.54936 0.30386 1.0000 + Al Al338 1.0 0.69351 0.54936 0.48859 1.0000 + Al Al339 1.0 0.69351 0.54936 0.35743 1.0000 + Al Al340 1.0 0.69351 0.54936 0.43502 1.0000 + Al Al341 1.0 0.75757 0.58139 0.39130 1.0000 + Al Al342 1.0 0.75757 0.58139 0.31371 1.0000 + Al Al343 1.0 0.75757 0.58139 0.44487 1.0000 + Al Al344 1.0 0.75757 0.58139 0.52247 1.0000 + Al Al345 1.0 0.72554 0.61342 0.47875 1.0000 + Al Al346 1.0 0.72554 0.61342 0.40115 1.0000 + Al Al347 1.0 0.72554 0.61342 0.26999 1.0000 + Al Al348 1.0 0.72554 0.61342 0.34758 1.0000 + O O505 1.0 0.69351 0.57878 0.46181 1.0000 + O O506 1.0 0.69351 0.61604 0.33064 1.0000 + O O507 1.0 0.76019 0.61604 0.46181 1.0000 + O O508 1.0 0.72293 0.57878 0.33064 1.0000 + O O509 1.0 0.72293 0.54936 0.46181 1.0000 + O O510 1.0 0.76019 0.54936 0.33064 1.0000 + O O511 1.0 0.75757 0.61081 0.28692 1.0000 + O O512 1.0 0.75757 0.55197 0.41809 1.0000 + O O513 1.0 0.72815 0.55197 0.28692 1.0000 + O O514 1.0 0.78700 0.61081 0.41809 1.0000 + O O515 1.0 0.78700 0.58139 0.28692 1.0000 + O O516 1.0 0.72815 0.58139 0.41809 1.0000 + O O517 1.0 0.72554 0.64284 0.37437 1.0000 + O O518 1.0 0.72554 0.58400 0.50553 1.0000 + O O519 1.0 0.69612 0.58400 0.37437 1.0000 + O O520 1.0 0.75496 0.64284 0.50553 1.0000 + O O521 1.0 0.75496 0.61342 0.37437 1.0000 + O O522 1.0 0.69612 0.61342 0.50553 1.0000 + Al Al349 1.0 0.69351 0.64546 0.30386 1.0000 + Al Al350 1.0 0.69351 0.64546 0.48859 1.0000 + Al Al351 1.0 0.69351 0.64546 0.35743 1.0000 + Al Al352 1.0 0.69351 0.64546 0.43502 1.0000 + Al Al353 1.0 0.75757 0.67749 0.39130 1.0000 + Al Al354 1.0 0.75757 0.67749 0.31371 1.0000 + Al Al355 1.0 0.75757 0.67749 0.44487 1.0000 + Al Al356 1.0 0.75757 0.67749 0.52247 1.0000 + Al Al357 1.0 0.72554 0.70952 0.47875 1.0000 + Al Al358 1.0 0.72554 0.70952 0.40115 1.0000 + Al Al359 1.0 0.72554 0.70952 0.26999 1.0000 + Al Al360 1.0 0.72554 0.70952 0.34758 1.0000 + O O523 1.0 0.69351 0.67488 0.46181 1.0000 + O O524 1.0 0.69351 0.71214 0.33064 1.0000 + O O525 1.0 0.76019 0.71214 0.46181 1.0000 + O O526 1.0 0.72293 0.67488 0.33064 1.0000 + O O527 1.0 0.72293 0.64546 0.46181 1.0000 + O O528 1.0 0.76019 0.64546 0.33064 1.0000 + O O529 1.0 0.75757 0.70691 0.28692 1.0000 + O O530 1.0 0.75757 0.64807 0.41809 1.0000 + O O531 1.0 0.72815 0.64807 0.28692 1.0000 + O O532 1.0 0.78700 0.70691 0.41809 1.0000 + O O533 1.0 0.78700 0.67749 0.28692 1.0000 + O O534 1.0 0.72815 0.67749 0.41809 1.0000 + O O535 1.0 0.72554 0.73894 0.37437 1.0000 + O O536 1.0 0.72554 0.68010 0.50553 1.0000 + O O537 1.0 0.69612 0.68010 0.37437 1.0000 + O O538 1.0 0.75496 0.73894 0.50553 1.0000 + O O539 1.0 0.75496 0.70952 0.37437 1.0000 + O O540 1.0 0.69612 0.70952 0.50553 1.0000 + Pd Pd1 1.0 0.41751 0.30420 0.68987 1.0000 + Pd Pd2 1.0 0.43985 0.34945 0.72908 1.0000 + Pd Pd3 1.0 0.47935 0.34945 0.69018 1.0000 + Pd Pd4 1.0 0.37801 0.30420 0.72877 1.0000 + Pd Pd5 1.0 0.33913 0.30423 0.68927 1.0000 + Pd Pd6 1.0 0.36147 0.34948 0.72849 1.0000 + Pd Pd7 1.0 0.40096 0.34948 0.68959 1.0000 + Pd Pd8 1.0 0.32258 0.34951 0.68899 1.0000 + Pd Pd9 1.0 0.49650 0.30420 0.61207 1.0000 + Pd Pd10 1.0 0.51884 0.34945 0.65128 1.0000 + Pd Pd11 1.0 0.55834 0.34945 0.61238 1.0000 + Pd Pd12 1.0 0.45701 0.30420 0.65097 1.0000 + Pd Pd13 1.0 0.41812 0.30423 0.61147 1.0000 + Pd Pd14 1.0 0.44046 0.34948 0.65068 1.0000 + Pd Pd15 1.0 0.47996 0.34948 0.61178 1.0000 + Pd Pd16 1.0 0.37862 0.30423 0.65037 1.0000 + Pd Pd17 1.0 0.33974 0.30426 0.61088 1.0000 + Pd Pd18 1.0 0.36208 0.34951 0.65009 1.0000 + Pd Pd19 1.0 0.40157 0.34951 0.61119 1.0000 + Pd Pd20 1.0 0.30024 0.30426 0.64978 1.0000 + Pd Pd21 1.0 0.26135 0.30429 0.61028 1.0000 + Pd Pd22 1.0 0.28369 0.34954 0.64949 1.0000 + Pd Pd23 1.0 0.32319 0.34954 0.61059 1.0000 + Pd Pd24 1.0 0.24481 0.34957 0.61000 1.0000 + Pd Pd25 1.0 0.53600 0.30420 0.57317 1.0000 + Pd Pd26 1.0 0.51945 0.34948 0.57288 1.0000 + Pd Pd27 1.0 0.45762 0.30423 0.57257 1.0000 + Pd Pd28 1.0 0.44107 0.34951 0.57229 1.0000 + Pd Pd29 1.0 0.37923 0.30426 0.57198 1.0000 + Pd Pd30 1.0 0.36269 0.34954 0.57169 1.0000 + Pd Pd31 1.0 0.30085 0.30429 0.57138 1.0000 + Pd Pd32 1.0 0.28430 0.34957 0.57110 1.0000 + Pd Pd33 1.0 0.22247 0.30432 0.57079 1.0000 + Pd Pd34 1.0 0.54118 0.39470 0.69049 1.0000 + Pd Pd35 1.0 0.56352 0.43995 0.72970 1.0000 + Pd Pd36 1.0 0.60302 0.43995 0.69080 1.0000 + Pd Pd37 1.0 0.50169 0.39470 0.72939 1.0000 + Pd Pd38 1.0 0.46280 0.39473 0.68990 1.0000 + Pd Pd39 1.0 0.48514 0.43998 0.72911 1.0000 + Pd Pd40 1.0 0.52464 0.43998 0.69021 1.0000 + Pd Pd41 1.0 0.42330 0.39473 0.72880 1.0000 + Pd Pd42 1.0 0.38442 0.39476 0.68930 1.0000 + Pd Pd43 1.0 0.40676 0.44001 0.72851 1.0000 + Pd Pd44 1.0 0.44625 0.44001 0.68961 1.0000 + Pd Pd45 1.0 0.34492 0.39476 0.72820 1.0000 + Pd Pd46 1.0 0.30603 0.39479 0.68871 1.0000 + Pd Pd47 1.0 0.32837 0.44004 0.72792 1.0000 + Pd Pd48 1.0 0.36787 0.44004 0.68902 1.0000 + Pd Pd49 1.0 0.28949 0.44007 0.68842 1.0000 + Pd Pd50 1.0 0.58068 0.39470 0.65159 1.0000 + Pd Pd51 1.0 0.54179 0.39473 0.61209 1.0000 + Pd Pd52 1.0 0.56413 0.43998 0.65131 1.0000 + Pd Pd53 1.0 0.60363 0.43998 0.61241 1.0000 + Pd Pd54 1.0 0.50230 0.39473 0.65100 1.0000 + Pd Pd55 1.0 0.46341 0.39476 0.61150 1.0000 + Pd Pd56 1.0 0.48575 0.44001 0.65071 1.0000 + Pd Pd57 1.0 0.52525 0.44001 0.61181 1.0000 + Pd Pd58 1.0 0.42391 0.39476 0.65040 1.0000 + Pd Pd59 1.0 0.38503 0.39479 0.61090 1.0000 + Pd Pd60 1.0 0.40737 0.44004 0.65012 1.0000 + Pd Pd61 1.0 0.44686 0.44004 0.61121 1.0000 + Pd Pd62 1.0 0.34553 0.39479 0.64980 1.0000 + Pd Pd63 1.0 0.30664 0.39482 0.61031 1.0000 + Pd Pd64 1.0 0.32898 0.44007 0.64952 1.0000 + Pd Pd65 1.0 0.36848 0.44007 0.61062 1.0000 + Pd Pd66 1.0 0.26715 0.39482 0.64921 1.0000 + Pd Pd67 1.0 0.29010 0.44010 0.61002 1.0000 + Pd Pd68 1.0 0.58129 0.39473 0.57319 1.0000 + Pd Pd69 1.0 0.56474 0.44001 0.57291 1.0000 + Pd Pd70 1.0 0.50291 0.39476 0.57260 1.0000 + Pd Pd71 1.0 0.48636 0.44004 0.57231 1.0000 + Pd Pd72 1.0 0.42452 0.39479 0.57200 1.0000 + Pd Pd73 1.0 0.40798 0.44007 0.57172 1.0000 + Pd Pd74 1.0 0.34614 0.39482 0.57141 1.0000 + Pd Pd75 1.0 0.32959 0.44010 0.57112 1.0000 + Pd Pd76 1.0 0.26776 0.39485 0.57081 1.0000 + Pd Pd77 1.0 0.62536 0.48520 0.73001 1.0000 + Pd Pd78 1.0 0.58647 0.48523 0.69052 1.0000 + Pd Pd79 1.0 0.60881 0.53048 0.72973 1.0000 + Pd Pd80 1.0 0.64831 0.53048 0.69083 1.0000 + Pd Pd81 1.0 0.54698 0.48523 0.72942 1.0000 + Pd Pd82 1.0 0.50809 0.48526 0.68992 1.0000 + Pd Pd83 1.0 0.53043 0.53051 0.72913 1.0000 + Pd Pd84 1.0 0.56993 0.53051 0.69023 1.0000 + Pd Pd85 1.0 0.46859 0.48526 0.72882 1.0000 + Pd Pd86 1.0 0.42971 0.48529 0.68933 1.0000 + Pd Pd87 1.0 0.45205 0.53054 0.72854 1.0000 + Pd Pd88 1.0 0.49154 0.53054 0.68964 1.0000 + Pd Pd89 1.0 0.39021 0.48529 0.72823 1.0000 + Pd Pd90 1.0 0.35132 0.48532 0.68873 1.0000 + Pd Pd91 1.0 0.37366 0.53057 0.72794 1.0000 + Pd Pd92 1.0 0.41316 0.53057 0.68904 1.0000 + Pd Pd93 1.0 0.31183 0.48532 0.72763 1.0000 + Pd Pd94 1.0 0.33478 0.53060 0.68845 1.0000 + Pd Pd95 1.0 0.62597 0.48523 0.65162 1.0000 + Pd Pd96 1.0 0.58708 0.48526 0.61212 1.0000 + Pd Pd97 1.0 0.60942 0.53051 0.65133 1.0000 + Pd Pd98 1.0 0.64892 0.53051 0.61243 1.0000 + Pd Pd99 1.0 0.54759 0.48526 0.65102 1.0000 + Pd Pd100 1.0 0.50870 0.48529 0.61152 1.0000 + Pd Pd101 1.0 0.53104 0.53054 0.65074 1.0000 + Pd Pd102 1.0 0.57054 0.53054 0.61184 1.0000 + Pd Pd103 1.0 0.46920 0.48529 0.65043 1.0000 + Pd Pd104 1.0 0.43032 0.48532 0.61093 1.0000 + Pd Pd105 1.0 0.45266 0.53057 0.65014 1.0000 + Pd Pd106 1.0 0.49215 0.53057 0.61124 1.0000 + Pd Pd107 1.0 0.39082 0.48532 0.64983 1.0000 + Pd Pd108 1.0 0.35193 0.48535 0.61033 1.0000 + Pd Pd109 1.0 0.37427 0.53060 0.64955 1.0000 + Pd Pd110 1.0 0.41377 0.53060 0.61064 1.0000 + Pd Pd111 1.0 0.31244 0.48535 0.64924 1.0000 + Pd Pd112 1.0 0.33539 0.53063 0.61005 1.0000 + Pd Pd113 1.0 0.62658 0.48526 0.57322 1.0000 + Pd Pd114 1.0 0.61003 0.53054 0.57293 1.0000 + Pd Pd115 1.0 0.54820 0.48529 0.57262 1.0000 + Pd Pd116 1.0 0.53165 0.53057 0.57234 1.0000 + Pd Pd117 1.0 0.46981 0.48532 0.57203 1.0000 + Pd Pd118 1.0 0.45327 0.53060 0.57174 1.0000 + Pd Pd119 1.0 0.39143 0.48535 0.57143 1.0000 + Pd Pd120 1.0 0.37488 0.53063 0.57115 1.0000 + Pd Pd121 1.0 0.31305 0.48538 0.57084 1.0000 + Pd Pd122 1.0 0.63176 0.57575 0.69054 1.0000 + Pd Pd123 1.0 0.59227 0.57575 0.72945 1.0000 + Pd Pd124 1.0 0.55338 0.57578 0.68995 1.0000 + Pd Pd125 1.0 0.57572 0.62103 0.72916 1.0000 + Pd Pd126 1.0 0.61522 0.62103 0.69026 1.0000 + Pd Pd127 1.0 0.51388 0.57578 0.72885 1.0000 + Pd Pd128 1.0 0.47500 0.57581 0.68935 1.0000 + Pd Pd129 1.0 0.49734 0.62106 0.72857 1.0000 + Pd Pd130 1.0 0.53683 0.62106 0.68966 1.0000 + Pd Pd131 1.0 0.43550 0.57581 0.72825 1.0000 + Pd Pd132 1.0 0.39661 0.57584 0.68876 1.0000 + Pd Pd133 1.0 0.45845 0.62109 0.68907 1.0000 + Pd Pd134 1.0 0.67126 0.57575 0.65164 1.0000 + Pd Pd135 1.0 0.63237 0.57578 0.61215 1.0000 + Pd Pd136 1.0 0.65471 0.62103 0.65136 1.0000 + Pd Pd137 1.0 0.69421 0.62103 0.61246 1.0000 + Pd Pd138 1.0 0.59288 0.57578 0.65105 1.0000 + Pd Pd139 1.0 0.55399 0.57581 0.61155 1.0000 + Pd Pd140 1.0 0.57633 0.62106 0.65076 1.0000 + Pd Pd141 1.0 0.61583 0.62106 0.61186 1.0000 + Pd Pd142 1.0 0.51449 0.57581 0.65045 1.0000 + Pd Pd143 1.0 0.47561 0.57584 0.61096 1.0000 + Pd Pd144 1.0 0.49795 0.62109 0.65017 1.0000 + Pd Pd145 1.0 0.53744 0.62109 0.61127 1.0000 + Pd Pd146 1.0 0.43611 0.57584 0.64986 1.0000 + Pd Pd147 1.0 0.39722 0.57587 0.61036 1.0000 + Pd Pd148 1.0 0.41956 0.62112 0.64957 1.0000 + Pd Pd149 1.0 0.45906 0.62112 0.61067 1.0000 + Pd Pd150 1.0 0.35773 0.57587 0.64926 1.0000 + Pd Pd151 1.0 0.38068 0.62115 0.61008 1.0000 + Pd Pd152 1.0 0.67187 0.57578 0.57325 1.0000 + Pd Pd153 1.0 0.65532 0.62106 0.57296 1.0000 + Pd Pd154 1.0 0.59349 0.57581 0.57265 1.0000 + Pd Pd155 1.0 0.57694 0.62109 0.57237 1.0000 + Pd Pd156 1.0 0.51510 0.57584 0.57205 1.0000 + Pd Pd157 1.0 0.49856 0.62112 0.57177 1.0000 + Pd Pd158 1.0 0.43672 0.57587 0.57146 1.0000 + Pd Pd159 1.0 0.42017 0.62115 0.57117 1.0000 + Pd Pd160 1.0 0.35834 0.57590 0.57086 1.0000 + Pd Pd161 1.0 0.59867 0.66631 0.68997 1.0000 + Pd Pd162 1.0 0.55917 0.66631 0.72888 1.0000 + Pd Pd163 1.0 0.52029 0.66634 0.68938 1.0000 + Pd Pd164 1.0 0.67766 0.66631 0.61217 1.0000 + Pd Pd165 1.0 0.63817 0.66631 0.65107 1.0000 + Pd Pd166 1.0 0.59928 0.66634 0.61158 1.0000 + Pd Pd167 1.0 0.55978 0.66634 0.65048 1.0000 + Pd Pd168 1.0 0.52090 0.66637 0.61098 1.0000 + Pd Pd169 1.0 0.48140 0.66637 0.64988 1.0000 + Pd Pd170 1.0 0.44251 0.66640 0.61039 1.0000 + Pd Pd171 1.0 0.71716 0.66631 0.57327 1.0000 + Pd Pd172 1.0 0.63878 0.66634 0.57268 1.0000 + Pd Pd173 1.0 0.56039 0.66637 0.57208 1.0000 + Pd Pd174 1.0 0.48201 0.66640 0.57149 1.0000 + Pd Pd175 1.0 0.40363 0.66643 0.57089 1.0000 diff --git a/Catalyst Models/Misc/pd_al_first_test_rotated.cif b/Catalyst Models/Misc/pd_al_first_test_rotated.cif new file mode 100644 index 0000000..ed4c7d7 --- /dev/null +++ b/Catalyst Models/Misc/pd_al_first_test_rotated.cif @@ -0,0 +1,1100 @@ +data_image0 +_chemical_formula_structural Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Al12O18Pd175 +_chemical_formula_sum "Al360 O540 Pd175" +_cell_length_a 50 +_cell_length_b 50 +_cell_length_c 50 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Al Al1 1.0 0.66622 0.29307 0.69614 1.0000 + Al Al2 1.0 0.66622 0.29307 0.51141 1.0000 + Al Al3 1.0 0.66622 0.29307 0.64257 1.0000 + Al Al4 1.0 0.66622 0.29307 0.56498 1.0000 + Al Al5 1.0 0.61817 0.32081 0.60870 1.0000 + Al Al6 1.0 0.61817 0.32081 0.68629 1.0000 + Al Al7 1.0 0.61817 0.32081 0.55513 1.0000 + Al Al8 1.0 0.61817 0.32081 0.47753 1.0000 + Al Al9 1.0 0.66621 0.34855 0.52125 1.0000 + Al Al10 1.0 0.66621 0.34855 0.59885 1.0000 + Al Al11 1.0 0.66621 0.34855 0.73001 1.0000 + Al Al12 1.0 0.66621 0.34855 0.65242 1.0000 + O O1 1.0 0.68093 0.31855 0.53819 1.0000 + O O2 1.0 0.69956 0.35081 0.66936 1.0000 + O O3 1.0 0.63288 0.35081 0.53819 1.0000 + O O4 1.0 0.65150 0.31855 0.66936 1.0000 + O O5 1.0 0.63679 0.29307 0.53819 1.0000 + O O6 1.0 0.59954 0.29307 0.66936 1.0000 + O O7 1.0 0.63288 0.34629 0.71308 1.0000 + O O8 1.0 0.60346 0.29533 0.58191 1.0000 + O O9 1.0 0.63288 0.29533 0.71308 1.0000 + O O10 1.0 0.60346 0.34629 0.58191 1.0000 + O O11 1.0 0.58875 0.32081 0.71308 1.0000 + O O12 1.0 0.64759 0.32081 0.58191 1.0000 + O O13 1.0 0.68092 0.37403 0.62563 1.0000 + O O14 1.0 0.65150 0.32307 0.49447 1.0000 + O O15 1.0 0.68092 0.32307 0.62563 1.0000 + O O16 1.0 0.65150 0.37403 0.49447 1.0000 + O O17 1.0 0.63679 0.34855 0.62563 1.0000 + O O18 1.0 0.69563 0.34855 0.49447 1.0000 + Al Al13 1.0 0.71427 0.37630 0.69614 1.0000 + Al Al14 1.0 0.71427 0.37630 0.51141 1.0000 + Al Al15 1.0 0.71427 0.37630 0.64257 1.0000 + Al Al16 1.0 0.71427 0.37630 0.56498 1.0000 + Al Al17 1.0 0.66622 0.40404 0.60870 1.0000 + Al Al18 1.0 0.66622 0.40404 0.68629 1.0000 + Al Al19 1.0 0.66622 0.40404 0.55513 1.0000 + Al Al20 1.0 0.66622 0.40404 0.47753 1.0000 + Al Al21 1.0 0.71426 0.43177 0.52125 1.0000 + Al Al22 1.0 0.71426 0.43177 0.59885 1.0000 + Al Al23 1.0 0.71426 0.43177 0.73001 1.0000 + Al Al24 1.0 0.71426 0.43177 0.65242 1.0000 + O O19 1.0 0.72898 0.40178 0.53819 1.0000 + O O20 1.0 0.74761 0.43404 0.66936 1.0000 + O O21 1.0 0.68093 0.43404 0.53819 1.0000 + O O22 1.0 0.69955 0.40178 0.66936 1.0000 + O O23 1.0 0.68484 0.37630 0.53819 1.0000 + O O24 1.0 0.64759 0.37630 0.66936 1.0000 + O O25 1.0 0.68093 0.42951 0.71308 1.0000 + O O26 1.0 0.65151 0.37856 0.58191 1.0000 + O O27 1.0 0.68093 0.37856 0.71308 1.0000 + O O28 1.0 0.65151 0.42951 0.58191 1.0000 + O O29 1.0 0.63680 0.40404 0.71308 1.0000 + O O30 1.0 0.69564 0.40404 0.58191 1.0000 + O O31 1.0 0.72897 0.45725 0.62563 1.0000 + O O32 1.0 0.69955 0.40630 0.49447 1.0000 + O O33 1.0 0.72897 0.40630 0.62563 1.0000 + O O34 1.0 0.69955 0.45725 0.49447 1.0000 + O O35 1.0 0.68484 0.43177 0.62563 1.0000 + O O36 1.0 0.74368 0.43177 0.49447 1.0000 + Al Al25 1.0 0.76232 0.45952 0.69614 1.0000 + Al Al26 1.0 0.76232 0.45952 0.51141 1.0000 + Al Al27 1.0 0.76232 0.45952 0.64257 1.0000 + Al Al28 1.0 0.76232 0.45952 0.56498 1.0000 + Al Al29 1.0 0.71427 0.48726 0.60870 1.0000 + Al Al30 1.0 0.71427 0.48726 0.68629 1.0000 + Al Al31 1.0 0.71427 0.48726 0.55513 1.0000 + Al Al32 1.0 0.71427 0.48726 0.47753 1.0000 + Al Al33 1.0 0.76231 0.51500 0.52125 1.0000 + Al Al34 1.0 0.76231 0.51500 0.59885 1.0000 + Al Al35 1.0 0.76231 0.51500 0.73001 1.0000 + Al Al36 1.0 0.76231 0.51500 0.65242 1.0000 + O O37 1.0 0.77703 0.48500 0.53819 1.0000 + O O38 1.0 0.79566 0.51727 0.66936 1.0000 + O O39 1.0 0.72898 0.51727 0.53819 1.0000 + O O40 1.0 0.74760 0.48500 0.66936 1.0000 + O O41 1.0 0.73289 0.45952 0.53819 1.0000 + O O42 1.0 0.69564 0.45952 0.66936 1.0000 + O O43 1.0 0.72898 0.51274 0.71308 1.0000 + O O44 1.0 0.69956 0.46178 0.58191 1.0000 + O O45 1.0 0.72898 0.46178 0.71308 1.0000 + O O46 1.0 0.69956 0.51274 0.58191 1.0000 + O O47 1.0 0.68485 0.48726 0.71308 1.0000 + O O48 1.0 0.74369 0.48726 0.58191 1.0000 + O O49 1.0 0.77702 0.54048 0.62563 1.0000 + O O50 1.0 0.74760 0.48952 0.49447 1.0000 + O O51 1.0 0.77702 0.48952 0.62563 1.0000 + O O52 1.0 0.74760 0.54048 0.49447 1.0000 + O O53 1.0 0.73289 0.51500 0.62563 1.0000 + O O54 1.0 0.79173 0.51500 0.49447 1.0000 + Al Al37 1.0 0.81037 0.54275 0.69614 1.0000 + Al Al38 1.0 0.81037 0.54275 0.51141 1.0000 + Al Al39 1.0 0.81037 0.54275 0.64257 1.0000 + Al Al40 1.0 0.81037 0.54275 0.56498 1.0000 + Al Al41 1.0 0.76232 0.57049 0.60870 1.0000 + Al Al42 1.0 0.76232 0.57049 0.68629 1.0000 + Al Al43 1.0 0.76232 0.57049 0.55513 1.0000 + Al Al44 1.0 0.76232 0.57049 0.47753 1.0000 + Al Al45 1.0 0.81036 0.59822 0.52125 1.0000 + Al Al46 1.0 0.81036 0.59822 0.59885 1.0000 + Al Al47 1.0 0.81036 0.59822 0.73001 1.0000 + Al Al48 1.0 0.81036 0.59822 0.65242 1.0000 + O O55 1.0 0.82508 0.56823 0.53819 1.0000 + O O56 1.0 0.84371 0.60049 0.66936 1.0000 + O O57 1.0 0.77703 0.60049 0.53819 1.0000 + O O58 1.0 0.79565 0.56823 0.66936 1.0000 + O O59 1.0 0.78094 0.54275 0.53819 1.0000 + O O60 1.0 0.74369 0.54275 0.66936 1.0000 + O O61 1.0 0.77703 0.59596 0.71308 1.0000 + O O62 1.0 0.74761 0.54501 0.58191 1.0000 + O O63 1.0 0.77703 0.54501 0.71308 1.0000 + O O64 1.0 0.74761 0.59596 0.58191 1.0000 + O O65 1.0 0.73290 0.57049 0.71308 1.0000 + O O66 1.0 0.79174 0.57049 0.58191 1.0000 + O O67 1.0 0.82507 0.62370 0.62563 1.0000 + O O68 1.0 0.79565 0.57275 0.49447 1.0000 + O O69 1.0 0.82507 0.57275 0.62563 1.0000 + O O70 1.0 0.79565 0.62370 0.49447 1.0000 + O O71 1.0 0.78094 0.59822 0.62563 1.0000 + O O72 1.0 0.83978 0.59822 0.49447 1.0000 + Al Al49 1.0 0.85842 0.62597 0.69614 1.0000 + Al Al50 1.0 0.85842 0.62597 0.51141 1.0000 + Al Al51 1.0 0.85842 0.62597 0.64257 1.0000 + Al Al52 1.0 0.85842 0.62597 0.56498 1.0000 + Al Al53 1.0 0.81037 0.65371 0.60870 1.0000 + Al Al54 1.0 0.81037 0.65371 0.68629 1.0000 + Al Al55 1.0 0.81037 0.65371 0.55513 1.0000 + Al Al56 1.0 0.81037 0.65371 0.47753 1.0000 + Al Al57 1.0 0.85841 0.68145 0.52125 1.0000 + Al Al58 1.0 0.85841 0.68145 0.59885 1.0000 + Al Al59 1.0 0.85841 0.68145 0.73001 1.0000 + Al Al60 1.0 0.85841 0.68145 0.65242 1.0000 + O O73 1.0 0.87313 0.65145 0.53819 1.0000 + O O74 1.0 0.89176 0.68372 0.66936 1.0000 + O O75 1.0 0.82508 0.68372 0.53819 1.0000 + O O76 1.0 0.84370 0.65145 0.66936 1.0000 + O O77 1.0 0.82899 0.62597 0.53819 1.0000 + O O78 1.0 0.79174 0.62597 0.66936 1.0000 + O O79 1.0 0.82508 0.67919 0.71308 1.0000 + O O80 1.0 0.79566 0.62823 0.58191 1.0000 + O O81 1.0 0.82508 0.62823 0.71308 1.0000 + O O82 1.0 0.79566 0.67919 0.58191 1.0000 + O O83 1.0 0.78095 0.65371 0.71308 1.0000 + O O84 1.0 0.83979 0.65371 0.58191 1.0000 + O O85 1.0 0.87312 0.70693 0.62563 1.0000 + O O86 1.0 0.84370 0.65597 0.49447 1.0000 + O O87 1.0 0.87312 0.65597 0.62563 1.0000 + O O88 1.0 0.84370 0.70693 0.49447 1.0000 + O O89 1.0 0.82899 0.68145 0.62563 1.0000 + O O90 1.0 0.88783 0.68145 0.49447 1.0000 + Al Al61 1.0 0.57011 0.29307 0.69614 1.0000 + Al Al62 1.0 0.57011 0.29307 0.51141 1.0000 + Al Al63 1.0 0.57011 0.29307 0.64257 1.0000 + Al Al64 1.0 0.57011 0.29307 0.56498 1.0000 + Al Al65 1.0 0.52207 0.32081 0.60870 1.0000 + Al Al66 1.0 0.52207 0.32081 0.68629 1.0000 + Al Al67 1.0 0.52207 0.32081 0.55513 1.0000 + Al Al68 1.0 0.52207 0.32081 0.47753 1.0000 + Al Al69 1.0 0.57011 0.34855 0.52125 1.0000 + Al Al70 1.0 0.57011 0.34855 0.59885 1.0000 + Al Al71 1.0 0.57011 0.34855 0.73001 1.0000 + Al Al72 1.0 0.57011 0.34855 0.65242 1.0000 + O O91 1.0 0.58482 0.31855 0.53819 1.0000 + O O92 1.0 0.60345 0.35081 0.66936 1.0000 + O O93 1.0 0.53677 0.35081 0.53819 1.0000 + O O94 1.0 0.55540 0.31855 0.66936 1.0000 + O O95 1.0 0.54069 0.29307 0.53819 1.0000 + O O96 1.0 0.50343 0.29307 0.66936 1.0000 + O O97 1.0 0.53678 0.34629 0.71308 1.0000 + O O98 1.0 0.50736 0.29533 0.58191 1.0000 + O O99 1.0 0.53678 0.29533 0.71308 1.0000 + O O100 1.0 0.50736 0.34629 0.58191 1.0000 + O O101 1.0 0.49265 0.32081 0.71308 1.0000 + O O102 1.0 0.55149 0.32081 0.58191 1.0000 + O O103 1.0 0.58482 0.37403 0.62563 1.0000 + O O104 1.0 0.55540 0.32307 0.49447 1.0000 + O O105 1.0 0.58482 0.32307 0.62563 1.0000 + O O106 1.0 0.55540 0.37403 0.49447 1.0000 + O O107 1.0 0.54069 0.34855 0.62563 1.0000 + O O108 1.0 0.59953 0.34855 0.49447 1.0000 + Al Al73 1.0 0.61816 0.37630 0.69614 1.0000 + Al Al74 1.0 0.61816 0.37630 0.51141 1.0000 + Al Al75 1.0 0.61816 0.37630 0.64257 1.0000 + Al Al76 1.0 0.61816 0.37630 0.56498 1.0000 + Al Al77 1.0 0.57012 0.40404 0.60870 1.0000 + Al Al78 1.0 0.57012 0.40404 0.68629 1.0000 + Al Al79 1.0 0.57012 0.40404 0.55513 1.0000 + Al Al80 1.0 0.57012 0.40404 0.47753 1.0000 + Al Al81 1.0 0.61816 0.43177 0.52125 1.0000 + Al Al82 1.0 0.61816 0.43177 0.59885 1.0000 + Al Al83 1.0 0.61816 0.43177 0.73001 1.0000 + Al Al84 1.0 0.61816 0.43177 0.65242 1.0000 + O O109 1.0 0.63287 0.40178 0.53819 1.0000 + O O110 1.0 0.65150 0.43404 0.66936 1.0000 + O O111 1.0 0.58482 0.43404 0.53819 1.0000 + O O112 1.0 0.60345 0.40178 0.66936 1.0000 + O O113 1.0 0.58874 0.37630 0.53819 1.0000 + O O114 1.0 0.55148 0.37630 0.66936 1.0000 + O O115 1.0 0.58483 0.42951 0.71308 1.0000 + O O116 1.0 0.55541 0.37856 0.58191 1.0000 + O O117 1.0 0.58483 0.37856 0.71308 1.0000 + O O118 1.0 0.55541 0.42951 0.58191 1.0000 + O O119 1.0 0.54070 0.40404 0.71308 1.0000 + O O120 1.0 0.59954 0.40404 0.58191 1.0000 + O O121 1.0 0.63287 0.45725 0.62563 1.0000 + O O122 1.0 0.60345 0.40630 0.49447 1.0000 + O O123 1.0 0.63287 0.40630 0.62563 1.0000 + O O124 1.0 0.60345 0.45725 0.49447 1.0000 + O O125 1.0 0.58874 0.43177 0.62563 1.0000 + O O126 1.0 0.64758 0.43177 0.49447 1.0000 + Al Al85 1.0 0.66621 0.45952 0.69614 1.0000 + Al Al86 1.0 0.66621 0.45952 0.51141 1.0000 + Al Al87 1.0 0.66621 0.45952 0.64257 1.0000 + Al Al88 1.0 0.66621 0.45952 0.56498 1.0000 + Al Al89 1.0 0.61817 0.48726 0.60870 1.0000 + Al Al90 1.0 0.61817 0.48726 0.68629 1.0000 + Al Al91 1.0 0.61817 0.48726 0.55513 1.0000 + Al Al92 1.0 0.61817 0.48726 0.47753 1.0000 + Al Al93 1.0 0.66621 0.51500 0.52125 1.0000 + Al Al94 1.0 0.66621 0.51500 0.59885 1.0000 + Al Al95 1.0 0.66621 0.51500 0.73001 1.0000 + Al Al96 1.0 0.66621 0.51500 0.65242 1.0000 + O O127 1.0 0.68092 0.48500 0.53819 1.0000 + O O128 1.0 0.69955 0.51727 0.66936 1.0000 + O O129 1.0 0.63287 0.51727 0.53819 1.0000 + O O130 1.0 0.65150 0.48500 0.66936 1.0000 + O O131 1.0 0.63679 0.45952 0.53819 1.0000 + O O132 1.0 0.59953 0.45952 0.66936 1.0000 + O O133 1.0 0.63288 0.51274 0.71308 1.0000 + O O134 1.0 0.60346 0.46178 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Al254 1.0 0.32986 0.37630 0.51141 1.0000 + Al Al255 1.0 0.32986 0.37630 0.64257 1.0000 + Al Al256 1.0 0.32986 0.37630 0.56498 1.0000 + Al Al257 1.0 0.28182 0.40404 0.60870 1.0000 + Al Al258 1.0 0.28182 0.40404 0.68629 1.0000 + Al Al259 1.0 0.28182 0.40404 0.55513 1.0000 + Al Al260 1.0 0.28182 0.40404 0.47753 1.0000 + Al Al261 1.0 0.32986 0.43177 0.52125 1.0000 + Al Al262 1.0 0.32986 0.43177 0.59885 1.0000 + Al Al263 1.0 0.32986 0.43177 0.73001 1.0000 + Al Al264 1.0 0.32986 0.43177 0.65242 1.0000 + O O379 1.0 0.34457 0.40178 0.53819 1.0000 + O O380 1.0 0.36320 0.43404 0.66936 1.0000 + O O381 1.0 0.29652 0.43404 0.53819 1.0000 + O O382 1.0 0.31515 0.40178 0.66936 1.0000 + O O383 1.0 0.30044 0.37630 0.53819 1.0000 + O O384 1.0 0.26318 0.37630 0.66936 1.0000 + O O385 1.0 0.29653 0.42951 0.71308 1.0000 + O O386 1.0 0.26711 0.37856 0.58191 1.0000 + O O387 1.0 0.29653 0.37856 0.71308 1.0000 + O O388 1.0 0.26711 0.42951 0.58191 1.0000 + O O389 1.0 0.25240 0.40404 0.71308 1.0000 + O O390 1.0 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Al Al320 1.0 0.18572 0.40404 0.47753 1.0000 + Al Al321 1.0 0.23376 0.43177 0.52125 1.0000 + Al Al322 1.0 0.23376 0.43177 0.59885 1.0000 + Al Al323 1.0 0.23376 0.43177 0.73001 1.0000 + Al Al324 1.0 0.23376 0.43177 0.65242 1.0000 + O O469 1.0 0.24847 0.40178 0.53819 1.0000 + O O470 1.0 0.26710 0.43404 0.66936 1.0000 + O O471 1.0 0.20042 0.43404 0.53819 1.0000 + O O472 1.0 0.21905 0.40178 0.66936 1.0000 + O O473 1.0 0.20434 0.37630 0.53819 1.0000 + O O474 1.0 0.16708 0.37630 0.66936 1.0000 + O O475 1.0 0.20043 0.42951 0.71308 1.0000 + O O476 1.0 0.17101 0.37856 0.58191 1.0000 + O O477 1.0 0.20043 0.37856 0.71308 1.0000 + O O478 1.0 0.17100 0.42951 0.58191 1.0000 + O O479 1.0 0.15629 0.40404 0.71308 1.0000 + O O480 1.0 0.21514 0.40404 0.58191 1.0000 + O O481 1.0 0.24847 0.45725 0.62563 1.0000 + O O482 1.0 0.21905 0.40630 0.49447 1.0000 + O O483 1.0 0.24847 0.40630 0.62563 1.0000 + O O484 1.0 0.21905 0.45725 0.49447 1.0000 + O O485 1.0 0.20434 0.43177 0.62563 1.0000 + O O486 1.0 0.26318 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0.62563 1.0000 + O O540 1.0 0.40733 0.68145 0.49447 1.0000 + Pd Pd1 1.0 0.48328 0.33043 0.31013 1.0000 + Pd Pd2 1.0 0.48357 0.36962 0.27092 1.0000 + Pd Pd3 1.0 0.44407 0.36962 0.30982 1.0000 + Pd Pd4 1.0 0.52278 0.33043 0.27123 1.0000 + Pd Pd5 1.0 0.56168 0.33046 0.31073 1.0000 + Pd Pd6 1.0 0.56196 0.36965 0.27151 1.0000 + Pd Pd7 1.0 0.52247 0.36965 0.31041 1.0000 + Pd Pd8 1.0 0.60087 0.36967 0.31101 1.0000 + Pd Pd9 1.0 0.40429 0.33043 0.38793 1.0000 + Pd Pd10 1.0 0.40458 0.36962 0.34872 1.0000 + Pd Pd11 1.0 0.36508 0.36962 0.38762 1.0000 + Pd Pd12 1.0 0.44378 0.33043 0.34903 1.0000 + Pd Pd13 1.0 0.48269 0.33046 0.38853 1.0000 + Pd Pd14 1.0 0.48297 0.36965 0.34932 1.0000 + Pd Pd15 1.0 0.44347 0.36965 0.38822 1.0000 + Pd Pd16 1.0 0.52219 0.33046 0.34963 1.0000 + Pd Pd17 1.0 0.56108 0.33048 0.38912 1.0000 + Pd Pd18 1.0 0.56137 0.36967 0.34991 1.0000 + Pd Pd19 1.0 0.52188 0.36967 0.38881 1.0000 + Pd Pd20 1.0 0.60058 0.33048 0.35022 1.0000 + Pd Pd21 1.0 0.63949 0.33051 0.38972 1.0000 + Pd Pd22 1.0 0.63977 0.36970 0.35051 1.0000 + Pd Pd23 1.0 0.60027 0.36970 0.38941 1.0000 + Pd Pd24 1.0 0.67867 0.36972 0.39000 1.0000 + Pd Pd25 1.0 0.36479 0.33043 0.42683 1.0000 + Pd Pd26 1.0 0.40398 0.36965 0.42712 1.0000 + Pd Pd27 1.0 0.44319 0.33046 0.42743 1.0000 + Pd Pd28 1.0 0.48238 0.36967 0.42771 1.0000 + Pd Pd29 1.0 0.52159 0.33048 0.42802 1.0000 + Pd Pd30 1.0 0.56077 0.36970 0.42831 1.0000 + Pd Pd31 1.0 0.59999 0.33051 0.42862 1.0000 + Pd Pd32 1.0 0.63918 0.36972 0.42890 1.0000 + Pd Pd33 1.0 0.67838 0.33054 0.42921 1.0000 + Pd Pd34 1.0 0.40486 0.40881 0.30951 1.0000 + Pd Pd35 1.0 0.40515 0.44800 0.27030 1.0000 + Pd Pd36 1.0 0.36565 0.44800 0.30920 1.0000 + Pd Pd37 1.0 0.44435 0.40881 0.27061 1.0000 + Pd Pd38 1.0 0.48326 0.40883 0.31010 1.0000 + Pd Pd39 1.0 0.48354 0.44802 0.27089 1.0000 + Pd Pd40 1.0 0.44404 0.44802 0.30979 1.0000 + Pd Pd41 1.0 0.52276 0.40883 0.27120 1.0000 + Pd Pd42 1.0 0.56165 0.40886 0.31070 1.0000 + Pd Pd43 1.0 0.56194 0.44805 0.27149 1.0000 + Pd Pd44 1.0 0.52245 0.44805 0.31039 1.0000 + Pd Pd45 1.0 0.60115 0.40886 0.27180 1.0000 + Pd Pd46 1.0 0.64006 0.40889 0.31129 1.0000 + Pd Pd47 1.0 0.64034 0.44807 0.27208 1.0000 + Pd Pd48 1.0 0.60084 0.44807 0.31098 1.0000 + Pd Pd49 1.0 0.67924 0.44810 0.31158 1.0000 + Pd Pd50 1.0 0.36536 0.40881 0.34841 1.0000 + Pd Pd51 1.0 0.40427 0.40883 0.38791 1.0000 + Pd Pd52 1.0 0.40455 0.44802 0.34869 1.0000 + Pd Pd53 1.0 0.36505 0.44802 0.38759 1.0000 + Pd Pd54 1.0 0.44376 0.40883 0.34900 1.0000 + Pd Pd55 1.0 0.48266 0.40886 0.38850 1.0000 + Pd Pd56 1.0 0.48295 0.44805 0.34929 1.0000 + Pd Pd57 1.0 0.44345 0.44805 0.38819 1.0000 + Pd Pd58 1.0 0.52216 0.40886 0.34960 1.0000 + Pd Pd59 1.0 0.56106 0.40889 0.38910 1.0000 + Pd Pd60 1.0 0.56134 0.44807 0.34988 1.0000 + Pd Pd61 1.0 0.52185 0.44807 0.38879 1.0000 + Pd Pd62 1.0 0.60056 0.40889 0.35020 1.0000 + Pd Pd63 1.0 0.63946 0.40891 0.38969 1.0000 + Pd Pd64 1.0 0.63975 0.44810 0.35048 1.0000 + Pd Pd65 1.0 0.60025 0.44810 0.38938 1.0000 + Pd Pd66 1.0 0.67895 0.40891 0.35079 1.0000 + Pd Pd67 1.0 0.67864 0.44813 0.38998 1.0000 + Pd Pd68 1.0 0.36477 0.40883 0.42681 1.0000 + Pd Pd69 1.0 0.40396 0.44805 0.42709 1.0000 + Pd Pd70 1.0 0.44316 0.40886 0.42740 1.0000 + Pd Pd71 1.0 0.48235 0.44807 0.42769 1.0000 + Pd Pd72 1.0 0.52157 0.40889 0.42800 1.0000 + Pd Pd73 1.0 0.56075 0.44810 0.42828 1.0000 + Pd Pd74 1.0 0.59996 0.40891 0.42859 1.0000 + Pd Pd75 1.0 0.63915 0.44813 0.42888 1.0000 + Pd Pd76 1.0 0.67836 0.40894 0.42919 1.0000 + Pd Pd77 1.0 0.36593 0.48718 0.26999 1.0000 + Pd Pd78 1.0 0.40484 0.48721 0.30948 1.0000 + Pd Pd79 1.0 0.40512 0.52640 0.27027 1.0000 + Pd Pd80 1.0 0.36562 0.52640 0.30917 1.0000 + Pd Pd81 1.0 0.44433 0.48721 0.27058 1.0000 + Pd Pd82 1.0 0.48323 0.48723 0.31008 1.0000 + Pd Pd83 1.0 0.48352 0.52642 0.27087 1.0000 + Pd Pd84 1.0 0.44402 0.52642 0.30977 1.0000 + Pd Pd85 1.0 0.52273 0.48723 0.27118 1.0000 + Pd Pd86 1.0 0.56163 0.48726 0.31067 1.0000 + Pd Pd87 1.0 0.56191 0.52645 0.27146 1.0000 + Pd Pd88 1.0 0.52242 0.52645 0.31036 1.0000 + Pd Pd89 1.0 0.60113 0.48726 0.27177 1.0000 + Pd Pd90 1.0 0.64003 0.48729 0.31127 1.0000 + Pd Pd91 1.0 0.64032 0.52647 0.27206 1.0000 + Pd Pd92 1.0 0.60082 0.52647 0.31096 1.0000 + Pd Pd93 1.0 0.67952 0.48729 0.27237 1.0000 + Pd Pd94 1.0 0.67921 0.52650 0.31155 1.0000 + Pd Pd95 1.0 0.36534 0.48721 0.34838 1.0000 + Pd Pd96 1.0 0.40424 0.48723 0.38788 1.0000 + Pd Pd97 1.0 0.40453 0.52642 0.34867 1.0000 + Pd Pd98 1.0 0.36503 0.52642 0.38757 1.0000 + Pd Pd99 1.0 0.44373 0.48723 0.34898 1.0000 + Pd Pd100 1.0 0.48264 0.48726 0.38848 1.0000 + Pd Pd101 1.0 0.48292 0.52645 0.34926 1.0000 + Pd Pd102 1.0 0.44342 0.52645 0.38816 1.0000 + Pd Pd103 1.0 0.52214 0.48726 0.34957 1.0000 + Pd Pd104 1.0 0.56103 0.48729 0.38907 1.0000 + Pd Pd105 1.0 0.56132 0.52647 0.34986 1.0000 + Pd Pd106 1.0 0.52183 0.52647 0.38876 1.0000 + Pd Pd107 1.0 0.60053 0.48729 0.35017 1.0000 + Pd Pd108 1.0 0.63944 0.48731 0.38967 1.0000 + Pd Pd109 1.0 0.63972 0.52650 0.35045 1.0000 + Pd Pd110 1.0 0.60022 0.52650 0.38936 1.0000 + Pd Pd111 1.0 0.67893 0.48731 0.35076 1.0000 + Pd Pd112 1.0 0.67862 0.52653 0.38995 1.0000 + Pd Pd113 1.0 0.36474 0.48723 0.42678 1.0000 + Pd Pd114 1.0 0.40393 0.52645 0.42707 1.0000 + Pd Pd115 1.0 0.44314 0.48726 0.42738 1.0000 + Pd Pd116 1.0 0.48233 0.52647 0.42766 1.0000 + Pd Pd117 1.0 0.52154 0.48729 0.42797 1.0000 + Pd Pd118 1.0 0.56072 0.52650 0.42826 1.0000 + Pd Pd119 1.0 0.59994 0.48731 0.42857 1.0000 + Pd Pd120 1.0 0.63913 0.52653 0.42885 1.0000 + Pd Pd121 1.0 0.67833 0.48734 0.42916 1.0000 + Pd Pd122 1.0 0.40481 0.56560 0.30946 1.0000 + Pd Pd123 1.0 0.44430 0.56560 0.27055 1.0000 + Pd Pd124 1.0 0.48320 0.56563 0.31005 1.0000 + Pd Pd125 1.0 0.48349 0.60482 0.27084 1.0000 + Pd Pd126 1.0 0.44399 0.60482 0.30974 1.0000 + Pd Pd127 1.0 0.52270 0.56563 0.27115 1.0000 + Pd Pd128 1.0 0.56160 0.56565 0.31065 1.0000 + Pd Pd129 1.0 0.56188 0.60484 0.27143 1.0000 + Pd Pd130 1.0 0.52239 0.60484 0.31034 1.0000 + Pd Pd131 1.0 0.60110 0.56565 0.27175 1.0000 + Pd Pd132 1.0 0.64000 0.56568 0.31124 1.0000 + Pd Pd133 1.0 0.60079 0.60487 0.31093 1.0000 + Pd Pd134 1.0 0.36531 0.56560 0.34836 1.0000 + Pd Pd135 1.0 0.40421 0.56563 0.38785 1.0000 + Pd Pd136 1.0 0.40450 0.60482 0.34864 1.0000 + Pd Pd137 1.0 0.36500 0.60482 0.38754 1.0000 + Pd Pd138 1.0 0.44370 0.56563 0.34895 1.0000 + Pd Pd139 1.0 0.48261 0.56565 0.38845 1.0000 + Pd Pd140 1.0 0.48289 0.60484 0.34924 1.0000 + Pd Pd141 1.0 0.44339 0.60484 0.38814 1.0000 + Pd Pd142 1.0 0.52211 0.56565 0.34955 1.0000 + Pd Pd143 1.0 0.56100 0.56568 0.38904 1.0000 + Pd Pd144 1.0 0.56129 0.60487 0.34983 1.0000 + Pd Pd145 1.0 0.52180 0.60487 0.38873 1.0000 + Pd Pd146 1.0 0.60050 0.56568 0.35014 1.0000 + Pd Pd147 1.0 0.63941 0.56571 0.38964 1.0000 + Pd Pd148 1.0 0.63969 0.60489 0.35043 1.0000 + Pd Pd149 1.0 0.60019 0.60489 0.38933 1.0000 + Pd Pd150 1.0 0.67890 0.56571 0.35074 1.0000 + Pd Pd151 1.0 0.67859 0.60492 0.38992 1.0000 + Pd Pd152 1.0 0.36471 0.56563 0.42675 1.0000 + Pd Pd153 1.0 0.40390 0.60484 0.42704 1.0000 + Pd Pd154 1.0 0.44311 0.56565 0.42735 1.0000 + Pd Pd155 1.0 0.48230 0.60487 0.42763 1.0000 + Pd Pd156 1.0 0.52151 0.56568 0.42795 1.0000 + Pd Pd157 1.0 0.56069 0.60489 0.42823 1.0000 + Pd Pd158 1.0 0.59991 0.56571 0.42854 1.0000 + Pd Pd159 1.0 0.63910 0.60492 0.42883 1.0000 + Pd Pd160 1.0 0.67830 0.56573 0.42914 1.0000 + Pd Pd161 1.0 0.48318 0.64403 0.31003 1.0000 + Pd Pd162 1.0 0.52268 0.64403 0.27112 1.0000 + Pd Pd163 1.0 0.56157 0.64405 0.31062 1.0000 + Pd Pd164 1.0 0.40419 0.64403 0.38783 1.0000 + Pd Pd165 1.0 0.44368 0.64403 0.34893 1.0000 + Pd Pd166 1.0 0.48258 0.64405 0.38842 1.0000 + Pd Pd167 1.0 0.52208 0.64405 0.34952 1.0000 + Pd Pd168 1.0 0.56098 0.64408 0.38902 1.0000 + Pd Pd169 1.0 0.60048 0.64408 0.35012 1.0000 + Pd Pd170 1.0 0.63938 0.64411 0.38961 1.0000 + Pd Pd171 1.0 0.36469 0.64403 0.42673 1.0000 + Pd Pd172 1.0 0.44308 0.64405 0.42732 1.0000 + Pd Pd173 1.0 0.52149 0.64408 0.42792 1.0000 + Pd Pd174 1.0 0.59988 0.64411 0.42851 1.0000 + Pd Pd175 1.0 0.67828 0.64413 0.42911 1.0000 diff --git a/Catalyst Models/Misc/pd_rotated.cfg b/Catalyst Models/Misc/pd_rotated.cfg new file mode 100644 index 0000000..382bc9c --- /dev/null +++ b/Catalyst Models/Misc/pd_rotated.cfg @@ -0,0 +1,3237 @@ +Number of particles = 1075 +A = 1.0 Angstrom +H0(1,1) = 50.000000 A +H0(1,2) = 0.000000 A +H0(1,3) = 0.000000 A +H0(2,1) = 0.000000 A +H0(2,2) = 50.000000 A +H0(2,3) = 0.000000 A +H0(3,1) = 0.000000 A +H0(3,2) = 0.000000 A +H0(3,3) = 50.000000 A +entry_count = 6 +26.981538 +Al +3.736833e-01 2.930700e-01 7.240979e-01 0.000000e+00 0.000000e+00 0.000000e+00 +26.981538 +Al +5.584133e-01 2.930700e-01 7.240979e-01 0.000000e+00 0.000000e+00 0.000000e+00 +26.981538 +Al +4.272533e-01 2.930700e-01 7.240979e-01 0.000000e+00 0.000000e+00 0.000000e+00 +26.981538 +Al +5.048433e-01 2.930700e-01 7.240979e-01 0.000000e+00 0.000000e+00 0.000000e+00 +26.981538 +Al +4.611233e-01 3.208100e-01 6.760479e-01 0.000000e+00 0.000000e+00 0.000000e+00 +26.981538 +Al +3.835333e-01 3.208100e-01 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0.000000e+00 0.000000e+00 1.064200e+02 diff --git a/Catalyst Models/Models for simualtion (ePSIC)/Tit_pd_fin.cfg b/Catalyst Models/Models for simualtion (ePSIC)/Tit_pd_fin.cfg new file mode 100644 index 0000000..ee3e86a --- /dev/null +++ b/Catalyst Models/Models for simualtion (ePSIC)/Tit_pd_fin.cfg @@ -0,0 +1,3920 @@ +Number of particles = 1302 +A = 1.0 Angstrom +H0(1,1) = 35.000000 A +H0(1,2) = 0.000000 A +H0(1,3) = 0.000000 A +H0(2,1) = 0.000000 A +H0(2,2) = 35.000000 A +H0(2,3) = 0.000000 A +H0(3,1) = 0.000000 A +H0(3,2) = 0.000000 A +H0(3,3) = 35.000000 A +entry_count = 8 +auxiliary[0] = masses [a.u.] +auxiliary[1] = spacegroup_kinds [a.u.] +47.867000 +Ti +7.361429e-01 2.030000e-01 7.970000e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01 0.000000e+00 +47.867000 +Ti +8.735712e-01 1.490000e-01 8.510000e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01 0.000000e+00 +47.867000 +Ti +6.674285e-01 2.030000e-01 8.510000e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01 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