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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_26119_bgbmin.cif
# energy = 0.510567
#FD = 26.61 T-atoms/1000 Angstroms^3

_cell_length_a           11.7881
_cell_length_b           10.2285
_cell_length_c           14.0729
_cell_angle_alpha        90.0000
_cell_angle_beta         159.2452
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05321 0.25000 0.44940
O O_11_1 0.00000 0.14457 0.50000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.22187 0.12855 0.33066
O O_12_2 0.20625 0.19876 0.14204
Si Si2 0.15876 0.13889 0.00008
O O_22_1 0.25000 0.25000 1.00000
O O_22_2 0.34154 0.00000 0.12739

_iza_sc_Energy_eV_TO2 = 0.510567

_iza_sc_FrameworkDensity = 26.608789

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 19 11.788074103 10.228526378 14.072887636 2.779353464 0.053211867 0.249999396 0.449399893 0.158760515 0.138886542 0.000084911 0.144572819 0.221868433 0.128551734 0.330663034 0.206246817 0.198758593 0.142038612 0.341540310 0.127391553 0.510566723
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 4 0
# 0 16 0
# 0 22 1
# 0 24 1
# 1 15 1
# 1 18 1

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12_2_26119 Dupes Run TOTOPOL

CIF file