Viewer

CIF file

# This CIF file was created by TO_anneal version 1.006

data_111_2_27629_bgbmin.cif
# energy = 0.940895
#FD = 20.78 T-atoms/1000 Angstroms^3

_cell_length_a           10.1544
_cell_length_b           10.1544
_cell_length_c           4.6673
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13075 0.34825 0.00000
O O_11_1 0.00000 0.26075 1.00000
O O_11_2 0.14121 0.50000 1.00000
O O_11_3 0.26911 0.26911 0.00000
O O_12_1 0.09536 0.39649 0.67158
Si Si2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.940895

_iza_sc_FrameworkDensity = 20.778935

_iza_sc_avgTD10 = 786.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 8 18 32 52 74 100 128 162 204 244 286 340 396 450

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.4_{2}.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 12 10.154448012 4.667282284 0.130750804 0.348245273 0.000000001 0.260750567 0.141208615 0.269113274 0.000002158 0.095363605 0.396487346 0.671582562 0.940895167
# Graph Descriptor
# 111
# 2
# 0 18 
# 4
# 0 24 0
# 0 33 0
# 0 42 0
# 0 2 1

Viewer

111_2_27629 Dupes Run TOTOPOL

CIF file