mmo_data.zip
__MACOSX
._converged_structures_and_outfiles
269 Bytes
._nmr_outfiles
269 Bytes
._reference_structures_initial
269 Bytes
._scripts
269 Bytes
._structures_initial
268 Bytes
converged_structures_and_outfiles
._0al_corner_co2.out
325 Bytes
._0al_corner_co2.xyz
269 Bytes
._0al_corner_co3.out
269 Bytes
._0al_corner_co3.xyz
269 Bytes
._0al_corner_h2co3.out
269 Bytes
._0al_corner_h2co3.xyz
269 Bytes
._0al_corner_hco3.out
269 Bytes
._0al_corner_hco3.xyz
269 Bytes
._0al_corner_o.out
269 Bytes
._0al_corner_o.xyz
269 Bytes
._0al_corner_oh.out
269 Bytes
._0al_corner_oh.xyz
269 Bytes
._0al_edge_co3.out
269 Bytes
._0al_edge_co3.xyz
269 Bytes
._0al_edge_h2co3.out
269 Bytes
._0al_edge_h2co3.xyz
269 Bytes
._0al_edge_hco3.out
325 Bytes
._0al_edge_hco3.xyz
269 Bytes
._0al_edge_noads.out
269 Bytes
._0al_edge_noads.xyz
269 Bytes
._0al_edge_o.out
269 Bytes
._0al_edge_o.xyz
269 Bytes
._0al_edge_oh.out
269 Bytes
._0al_edge_oh.xyz
269 Bytes
._1al_corner_co2.out
269 Bytes
._1al_corner_co2.xyz
269 Bytes
._1al_corner_co3.out
269 Bytes
._1al_corner_co3.xyz
269 Bytes
._1al_corner_h2co3.out
269 Bytes
._1al_corner_h2co3.xyz
269 Bytes
._1al_corner_hco3.out
269 Bytes
._1al_corner_hco3.xyz
269 Bytes
._1al_corner_o.out
269 Bytes
._1al_corner_o.xyz
269 Bytes
._1al_corner_oh.out
269 Bytes
._1al_corner_oh.xyz
269 Bytes
._1al_edge_co3.out
269 Bytes
._1al_edge_co3.xyz
269 Bytes
._1al_edge_h2co3.out
269 Bytes
._1al_edge_h2co3.xyz
269 Bytes
._1al_edge_hco3.out
325 Bytes
._1al_edge_hco3.xyz
269 Bytes
._1al_edge_noads.out
269 Bytes
._1al_edge_noads.xyz
269 Bytes
._1al_edge_o.out
269 Bytes
._1al_edge_o.xyz
269 Bytes
._1al_edge_oh.out
269 Bytes
._1al_edge_oh.xyz
269 Bytes
._Archive.zip
269 Bytes
._tetramethylsilane.out
269 Bytes
._tetramethylsilane.xyz
269 Bytes
._trimethylaluminium.out
269 Bytes
._trimethylaluminium.xyz
269 Bytes
nmr_outfiles
._0al_corner_co2_converged.out
269 Bytes
._0al_corner_co3_converged.out
269 Bytes
._0al_corner_h2co3_converged.out
269 Bytes
._0al_corner_hco3_converged.out
269 Bytes
._0al_corner_o_converged.out
269 Bytes
._0al_corner_oh_converged.out
269 Bytes
._0al_edge_co3_converged.out
269 Bytes
._0al_edge_h2co3_converged.out
269 Bytes
._0al_edge_hco3_converged.out
269 Bytes
._0al_edge_noads_converged.out
269 Bytes
._0al_edge_o_converged.out
269 Bytes
._0al_edge_oh_converged.out
269 Bytes
._1al_corner_co2_converged.out
269 Bytes
._1al_corner_co3_converged.out
269 Bytes
._1al_corner_h2co3_converged.out
269 Bytes
._1al_corner_hco3_converged.out
269 Bytes
._1al_corner_o_converged.out
269 Bytes
._1al_corner_oh_converged.out
269 Bytes
._1al_edge_co3_converged.out
269 Bytes
._1al_edge_h2co3_converged.out
269 Bytes
._1al_edge_hco3_converged.out
269 Bytes
._1al_edge_noads_converged.out
269 Bytes
._1al_edge_o_converged.out
269 Bytes
._1al_edge_oh_converged.out
269 Bytes
._tetramethylsilane_converged.out
269 Bytes
._trimethylaluminium_converged.out
269 Bytes
reference_structures_initial
._trimethylaluminium.xyz
269 Bytes
._trimethylsilane.xyz
269 Bytes
scripts
._submit_geo_opt.py
269 Bytes
._submit_nmr.py
269 Bytes
structures_initial
._0al_corner_co2.xyz
269 Bytes
._0al_corner_co3.xyz
269 Bytes
._0al_corner_h2co3.xyz
269 Bytes
._0al_corner_hco3.xyz
269 Bytes
._0al_corner_o.xyz
269 Bytes
._0al_corner_oh.xyz
269 Bytes
._0al_edge_co3.xyz
269 Bytes
._0al_edge_h2co3.xyz
268 Bytes
._0al_edge_hco3.xyz
269 Bytes
._0al_edge_noads.xyz
269 Bytes
._0al_edge_o.xyz
269 Bytes
._0al_edge_oh.xyz
269 Bytes
._1al_corner_co2.xyz
269 Bytes
._1al_corner_co3.xyz
269 Bytes
._1al_corner_h2co3.xyz
269 Bytes
._1al_corner_hco3.xyz
268 Bytes
._1al_corner_o.xyz
268 Bytes
._1al_corner_oh.xyz
269 Bytes
._1al_edge_co3.xyz
269 Bytes
._1al_edge_h2co3.xyz
269 Bytes
._1al_edge_hco3.xyz
269 Bytes
._1al_edge_noads.xyz
269 Bytes
._1al_edge_o.xyz
269 Bytes
._1al_edge_oh.xyz
269 Bytes
converged_structures_and_outfiles
0al_corner_co2.out
5.5 MB
0al_corner_co2.xyz
2.2 kB
0al_corner_co3.out
20.3 MB
0al_corner_co3.xyz
2.2 kB
0al_corner_h2co3.out
758.2 kB
0al_corner_h2co3.xyz
2.3 kB
0al_corner_hco3.out
16.7 MB
0al_corner_hco3.xyz
2.3 kB
0al_corner_o.out
8.7 MB
0al_corner_o.xyz
2.0 kB
0al_corner_oh.out
10.7 MB
0al_corner_oh.xyz
2.1 kB
0al_edge_co3.out
17.7 MB
0al_edge_co3.xyz
2.2 kB
0al_edge_h2co3.out
2.0 MB
0al_edge_h2co3.xyz
2.3 kB
0al_edge_hco3.out
3.0 MB
0al_edge_hco3.xyz
2.3 kB
0al_edge_noads.out
1.7 MB
0al_edge_noads.xyz
2.0 kB
0al_edge_o.out
8.4 MB
0al_edge_o.xyz
2.0 kB
0al_edge_oh.out
13.1 MB
0al_edge_oh.xyz
2.1 kB
1al_corner_co2.out
1.7 MB
1al_corner_co2.xyz
2.2 kB
1al_corner_co3.out
3.1 MB
1al_corner_co3.xyz
2.2 kB
1al_corner_h2co3.out
3.8 MB
1al_corner_h2co3.xyz
2.3 kB
1al_corner_hco3.out
15.2 MB
1al_corner_hco3.xyz
2.3 kB
1al_corner_o.out
7.9 MB
1al_corner_o.xyz
2.0 kB
1al_corner_oh.out
12.5 MB
1al_corner_oh.xyz
2.1 kB
1al_edge_co3.out
20.1 MB
1al_edge_co3.xyz
2.2 kB
1al_edge_h2co3.out
13.8 MB
1al_edge_h2co3.xyz
2.3 kB
1al_edge_hco3.out
8.1 MB
1al_edge_hco3.xyz
2.3 kB
1al_edge_noads.out
10.7 MB
1al_edge_noads.xyz
2.0 kB
1al_edge_o.out
9.5 MB
1al_edge_o.xyz
2.0 kB
1al_edge_oh.out
10.9 MB
1al_edge_oh.xyz
2.1 kB
Archive.zip
27.7 kB
tetramethylsilane.out
173.0 kB
tetramethylsilane.xyz
964 Bytes
trimethylaluminium.out
1.2 MB
trimethylaluminium.xyz
1.4 kB
nmr_outfiles
0al_corner_co2_converged.out
101.3 kB
0al_corner_co3_converged.out
104.1 kB
0al_corner_h2co3_converged.out
109.6 kB
0al_corner_hco3_converged.out
107.1 kB
0al_corner_o_converged.out
111.4 kB
0al_corner_oh_converged.out
98.5 kB
0al_edge_co3_converged.out
104.3 kB
0al_edge_h2co3_converged.out
116.4 kB
0al_edge_hco3_converged.out
106.8 kB
0al_edge_noads_converged.out
98.8 kB
0al_edge_o_converged.out
96.6 kB
0al_edge_oh_converged.out
98.4 kB
1al_corner_co2_converged.out
101.1 kB
1al_corner_co3_converged.out
104.2 kB
1al_corner_h2co3_converged.out
109.3 kB
1al_corner_hco3_converged.out
106.4 kB
1al_corner_o_converged.out
96.8 kB
1al_corner_oh_converged.out
98.4 kB
1al_edge_co3_converged.out
104.4 kB
1al_edge_h2co3_converged.out
109.3 kB
1al_edge_hco3_converged.out
106.8 kB
1al_edge_noads_converged.out
92.2 kB
1al_edge_o_converged.out
95.9 kB
1al_edge_oh_converged.out
98.0 kB
tetramethylsilane_converged.out
42.9 kB
trimethylaluminium_converged.out
59.6 kB
reference_structures_initial
trimethylaluminium.xyz
2.8 kB
trimethylsilane.xyz
733 Bytes
scripts
submit_geo_opt.py
3.4 kB
submit_nmr.py
3.3 kB
structures_initial
0al_corner_co2.xyz
1.9 kB
0al_corner_co3.xyz
2.0 kB
0al_corner_h2co3.xyz
2.1 kB
0al_corner_hco3.xyz
2.0 kB
0al_corner_o.xyz
1.8 kB
0al_corner_oh.xyz
1.9 kB
0al_edge_co3.xyz
2.0 kB
0al_edge_h2co3.xyz
2.1 kB
0al_edge_hco3.xyz
2.0 kB
0al_edge_noads.xyz
1.8 kB
0al_edge_o.xyz
1.8 kB
0al_edge_oh.xyz
1.9 kB
1al_corner_co2.xyz
1.9 kB
1al_corner_co3.xyz
2.0 kB
1al_corner_h2co3.xyz
2.1 kB
1al_corner_hco3.xyz
2.0 kB
1al_corner_o.xyz
1.8 kB
1al_corner_oh.xyz
1.9 kB
1al_edge_co3.xyz
2.0 kB
1al_edge_h2co3.xyz
2.1 kB
1al_edge_hco3.xyz
2.0 kB
1al_edge_noads.xyz
1.8 kB
1al_edge_o.xyz
1.8 kB
1al_edge_oh.xyz
1.9 kB