fractional coordinate entry
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Hi all, I am not getting the right geometry inputs for 1/3 and 2/3 positions. For example, for the structure below, I am trying to enter for the group 164:
CRYSTAL 0 0 0 164 3.186 4.653 3 27 0.0 0.0 0.0 1 0.333 0.6666 0.4134 8 0.3333 0.666 0.2128 and it ends up being incorrect stoichiometry, which tells me these fractional positions were not parsed correctly. CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) CRYSTAL FAMILY : HEXAGONAL CRYSTAL CLASS (GROTH - 1921) : DITRIGONAL SCALENOHEDRAL SPACE GROUP (CENTROSYMMETRIC) : P -3 M 1 LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA 3.18600 3.18600 4.65300 90.00000 90.00000 120.00000 NUMBER OF IRREDUCIBLE ATOMS IN THE CONVENTIONAL CELL: 3 INPUT COORDINATES ATOM AT. N. COORDINATES 1 27 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 1 3.330000000000E-01 6.666000000000E-01 4.134000000000E-01 3 8 3.333000000000E-01 6.660000000000E-01 2.128000000000E-01 ******************************************************************************* << INFORMATION >>: FROM NOW ON, ALL COORDINATES REFER TO THE PRIMITIVE CELL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL A B C ALPHA BETA GAMMA VOLUME 3.18600 3.18600 4.65300 90.00000 90.00000 120.00000 40.903006 COORDINATES OF THE EQUIVALENT ATOMS (FRACTIONAL UNITS) N. ATOM EQUIV AT. N. X Y Z 1 1 1 27 CO 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2 2 1 1 H 3.33000000000E-01 -3.33400000000E-01 4.13400000000E-01 3 2 2 1 H 3.33400000000E-01 -3.33600000000E-01 4.13400000000E-01 4 2 3 1 H 3.33600000000E-01 -3.33000000000E-01 4.13400000000E-01 5 2 4 1 H -3.33600000000E-01 3.33400000000E-01 -4.13400000000E-01 6 2 5 1 H -3.33000000000E-01 3.33600000000E-01 -4.13400000000E-01 7 2 6 1 H -3.33400000000E-01 3.33000000000E-01 -4.13400000000E-01 8 2 7 1 H -3.33000000000E-01 3.33400000000E-01 -4.13400000000E-01 9 2 8 1 H -3.33400000000E-01 3.33600000000E-01 -4.13400000000E-01 10 2 9 1 H -3.33600000000E-01 3.33000000000E-01 -4.13400000000E-01 11 2 10 1 H 3.33600000000E-01 -3.33400000000E-01 4.13400000000E-01 12 2 11 1 H 3.33000000000E-01 -3.33600000000E-01 4.13400000000E-01 13 2 12 1 H 3.33400000000E-01 -3.33000000000E-01 4.13400000000E-01 14 3 1 8 O 3.33300000000E-01 -3.34000000000E-01 2.12800000000E-01 15 3 2 8 O 3.34000000000E-01 -3.32700000000E-01 2.12800000000E-01 16 3 3 8 O 3.32700000000E-01 -3.33300000000E-01 2.12800000000E-01 17 3 4 8 O -3.32700000000E-01 3.34000000000E-01 -2.12800000000E-01 18 3 5 8 O -3.33300000000E-01 3.32700000000E-01 -2.12800000000E-01 19 3 6 8 O -3.34000000000E-01 3.33300000000E-01 -2.12800000000E-01 20 3 7 8 O -3.33300000000E-01 3.34000000000E-01 -2.12800000000E-01 21 3 8 8 O -3.34000000000E-01 3.32700000000E-01 -2.12800000000E-01 22 3 9 8 O -3.32700000000E-01 3.33300000000E-01 -2.12800000000E-01 23 3 10 8 O 3.32700000000E-01 -3.34000000000E-01 2.12800000000E-01 24 3 11 8 O 3.33300000000E-01 -3.32700000000E-01 2.12800000000E-01 25 3 12 8 O 3.34000000000E-01 -3.33300000000E-01 2.12800000000E-01 -
Hi,
please try to define the atomic positions with more figures.
This is important for 1/3 and 2/3 fractional coordinates.CRYSTAL 0 0 0 164 3.186 4.653 3 27 0.0 0.0 0.0 1 0.33333333 0.66666666 0.4134 8 0.33333333 0.66666666 0.2128I hope it helps.
Giuseppe -
