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CIF file

# This CIF file was created by TO_anneal version 1.006

data_112_2_25939_bgbmin.cif
# energy = 0.739551
#FD = 17.19 T-atoms/1000 Angstroms^3

_cell_length_a           7.2182
_cell_length_b           7.2182
_cell_length_c           17.8632
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21492 0.46912 0.03318
O O_11_1 0.00000 0.50000 0.00712
O O_11_2 0.33893 0.30831 0.00000
O O_12_1 0.23407 0.36480 0.11863
Si Si2 0.14796 0.37326 0.20155
O O_22_1 0.00000 0.50000 0.16933
O O_22_2 0.00000 0.23460 0.25000
O O_22_3 0.28385 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.739551

_iza_sc_FrameworkDensity = 17.190875

_iza_sc_avgTD10 = 807.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 55 83 106 136 187 225 265 317 375 445 496 
1 4 5 11 27 52 65 90 152 171 178 268 345 333 390 514

loop_
_iza_sc_VertexSymbols
4.4.8.10_{2}.8.10_{2}
3.4.3.10_{4}.3.12_{2}

#MMJT_TO_anneal_parms 18 7.218238104 17.863213247 0.214921341 0.469123996 0.033178490 0.147961184 0.373259874 0.201546909 0.007123263 0.338932831 0.308310540 0.000000000 0.234072340 0.364798378 0.118633270 0.169326330 0.234599760 0.283848411 0.739551052
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 2 0
# 0 7 0
# 0 0 1
# 1 2 1
# 1 13 1
# 1 16 1

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112_2_25939 Dupes Run TOTOPOL

CIF file