$cell vectors 1.0 5.6619973357924893 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6619973357924893 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.7159977809250062 2 2 4 8 Direct 0.0000000000000000 0.4999999999999999 0.3300000000000005 # C1 0.4999999999999999 0.0000000000000000 0.6700000000000006 # C2 0.0000000000000000 0.4999999999999999 0.5979999999999995 # O1 0.4999999999999999 0.0000000000000000 0.4020000000000004 # O2 0.1432999999999998 0.6433000000000009 0.1847000000000005 # N1 0.6433000000000009 -0.1432999999999998 0.8153000000000006 # N2 -0.1432999999999998 0.3567000000000002 0.1847000000000005 # N3 0.3567000000000002 0.1432999999999998 0.8153000000000006 # N4 0.2430000000000002 0.7430000000000002 0.2810000000000006 # H1 0.1420000000000002 0.6420000000000002 0.0280000000000000 # H2 0.7430000000000002 -0.2430000000000002 0.7190000000000004 # H3 0.6420000000000002 -0.1420000000000002 0.9719999999999999 # H4 -0.2430000000000002 0.2569999999999998 0.2810000000000006 # H5 -0.1420000000000002 0.3579999999999999 0.0280000000000000 # H6 0.2569999999999998 0.2430000000000002 0.7190000000000004 # H7 0.3579999999999999 0.1420000000000002 0.9719999999999999 # H8