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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_255858_bgbmin.cif
# energy = 0.021355
#FD = 21.38 T-atoms/1000 Angstroms^3

_cell_length_a           6.8296
_cell_length_b           6.0270
_cell_length_c           10.3695
_cell_angle_alpha        90.0000
_cell_angle_beta         41.1136
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00208 0.19440 0.10603
O O_11_1 0.00000 0.08460 0.25000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.28968 0.34816 0.26490
O O_12_2 0.29900 0.65700 0.44300
Si Si2 0.50000 0.50243 0.25000

_iza_sc_Energy_eV_TO2 = 0.021355

_iza_sc_FrameworkDensity = 21.377692

_iza_sc_avgTD10 = 988.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572 
1 4 10 24 42 64 90 126 166 206 252 306 368 432 496 568

loop_
_iza_sc_VertexSymbols
4.8_{8}.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 15 6.829607640 6.027031974 10.369549179 0.717567327 0.002075288 0.194398075 0.106029258 0.502431077 0.084595279 0.289676912 0.348160976 0.264902937 0.298999494 0.657002036 0.443004224 0.021354953
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 3 0
# 0 9 0
# 0 3 1
# 0 17 1

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13_2_255858 Dupes Run TOTOPOL

CIF file