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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_25195_bgbmin.cif
# energy = 0.675161
#FD = 25.14 T-atoms/1000 Angstroms^3

_cell_length_a           6.3082
_cell_length_b           6.3082
_cell_length_c           15.9919
_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 0.00001 0.26053 0.04620
O O_11_1 0.00000 0.50000 0.04467
O O_11_2 0.21953 0.13556 0.03910
O O_12_1 0.17368 0.22275 0.37727
Si Si2 0.25622 0.24699 0.28066
O O_22_1 0.50000 0.24094 0.25000
O O_22_2 0.19080 0.00000 0.25000
O O_22_3 0.19139 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.675161

_iza_sc_FrameworkDensity = 25.142448

_iza_sc_avgTD10 = 1399.500

loop_
_iza_sc_CoordinationSequence
1 4 11 29 52 83 122 174 233 295 380 469 559 660 773 908 
1 4 10 25 50 89 130 177 237 310 382 465 559 672 778 889

loop_
_iza_sc_VertexSymbols
4.7_{2}.7.7.7_{3}.7_{3}
4.7_{2}.4.7_{3}.7.7_{2}

#MMJT_TO_anneal_parms 18 6.308213722 15.991883650 0.000012180 0.260530548 0.046196186 0.256220437 0.246992158 0.280655481 0.044671387 0.219527175 0.135556000 0.039096828 0.173684523 0.222746228 0.377273066 0.240936915 0.190796324 0.191386452 0.675160562
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 2 0
# 0 5 0
# 0 13 1
# 1 14 1
# 1 15 1
# 1 16 1

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112_2_25195 Dupes Run TOTOPOL

CIF file