making poscar file for a specified space group
Posted: Thu Apr 18, 2013 8:57 am
Dear sir,
I have to make a poscar file for a orthorhombic crystal having space group P212121 and four molecules per unit cell.
Please help.
I have made a poscar file like this which i feel wrong somewhere.
orthorhombic:
1.0
6.046 0.0 0.0
0.0 12.271 0.0
0.0 0.0 5.804
2 1 3 7
direct
0.7283 0.0845 0.6281
0.4500 0.1850 0.7609
0.6557 0.1380 0.1857
0.5604 0.1414 0.6015
0.4767 0.1614 0.6015
0.2746 0.0916 0.3024
0.4357 0.2472 0.3376
0.7107 0.0593 0.2003
0.5947 0.1489 0.0177
0.7842 0.1917 0.2110
0.3188 0.0067 0.3057
0.1458 0.1050 0.1329
0.2100 0.1105 0.1329
Please correct this poscar file.
Thank u
I have to make a poscar file for a orthorhombic crystal having space group P212121 and four molecules per unit cell.
Please help.
I have made a poscar file like this which i feel wrong somewhere.
orthorhombic:
1.0
6.046 0.0 0.0
0.0 12.271 0.0
0.0 0.0 5.804
2 1 3 7
direct
0.7283 0.0845 0.6281
0.4500 0.1850 0.7609
0.6557 0.1380 0.1857
0.5604 0.1414 0.6015
0.4767 0.1614 0.6015
0.2746 0.0916 0.3024
0.4357 0.2472 0.3376
0.7107 0.0593 0.2003
0.5947 0.1489 0.0177
0.7842 0.1917 0.2110
0.3188 0.0067 0.3057
0.1458 0.1050 0.1329
0.2100 0.1105 0.1329
Please correct this poscar file.
Thank u