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Produced models #1

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895 changes: 895 additions & 0 deletions Catalyst Models/Clusters for simulation/Al2O3_225_slab_no_pd.cif
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1,100 changes: 1,100 additions & 0 deletions Catalyst Models/Clusters for simulation/Al2O3_225_slab_pd.cif
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4,066 changes: 4,066 additions & 0 deletions Catalyst Models/Clusters for simulation/TiO2_141_slab_pd.cfg
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154 changes: 154 additions & 0 deletions Catalyst Models/Clusters for simulation/TiO2_141_slab_pd_chopped.cfg
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Original file line number Diff line number Diff line change
@@ -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
5.284937e-01 7.637932e-02 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
47.867000
Ti
5.413751e-01 2.718965e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01
47.867000
Ti
4.662187e-01 2.067241e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01
15.999000
O
4.039438e-01 2.067241e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
4.790999e-01 2.718965e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
6.036501e-01 2.718965e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
5.284937e-01 2.067241e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
47.867000
Ti
5.413751e-01 4.022414e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01
47.867000
Ti
4.662187e-01 3.370690e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01
15.999000
O
4.039438e-01 3.370690e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
4.790999e-01 4.022414e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
6.036501e-01 4.022414e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
5.284937e-01 3.370690e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
47.867000
Ti
5.413751e-01 5.325862e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01
47.867000
Ti
4.662187e-01 4.674138e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01
15.999000
O
4.039438e-01 4.674138e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
4.790999e-01 5.325862e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
6.036501e-01 5.325862e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
5.284937e-01 4.674138e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
47.867000
Ti
5.413751e-01 6.629310e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01
47.867000
Ti
4.662187e-01 5.977586e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01
15.999000
O
4.039438e-01 5.977586e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
4.790999e-01 6.629310e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
6.036501e-01 6.629310e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
5.284937e-01 5.977586e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
47.867000
Ti
5.413751e-01 7.932759e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01
47.867000
Ti
4.662187e-01 7.281035e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01
15.999000
O
4.039438e-01 7.281035e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
4.790999e-01 7.932759e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
6.036501e-01 7.932759e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
5.284937e-01 7.281035e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
47.867000
Ti
5.413751e-01 9.236207e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01
47.867000
Ti
4.662187e-01 8.584482e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 4.786700e+01
15.999000
O
4.039438e-01 8.584482e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
4.790999e-01 9.236207e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
6.036501e-01 9.236207e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
15.999000
O
5.284937e-01 8.584482e-01 4.951724e-01 0.000000e+00 0.000000e+00 0.000000e+00 1.599900e+01
106.420000
Pd
3.407250e-01 2.622413e-01 5.048276e-01 0.000000e+00 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
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