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CIF file

# This CIF file was created by TO_anneal version 1.007

data_209_1_27_bgbmin.cif
# energy = 1.179207
#FD = 28.27 T-atoms/1000 Angstroms^3

_cell_length_a           15.0305
_cell_length_b           15.0305
_cell_length_c           15.0305
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 4 3 2'
_symmetry_Int_Tables_number 209

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23954 0.14034 -0.03304
O O_11_1 0.25000 0.25000 -0.07801
O O_11_2 0.13552 0.13552 0.00000
O O_11_3 0.28127 0.09481 0.05976

_iza_sc_Energy_eV_TO2 = 1.179207

_iza_sc_FrameworkDensity = 28.271574

_iza_sc_avgTD10 = 1294.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 44 68 111 163 221 284 366 462 549 659 767 892

loop_
_iza_sc_VertexSymbols
4.4.6.8.6.8

#MMJT_TO_anneal_parms 9 15.030511140 0.239542224 0.140343165 -0.033043251 -0.078006782 0.135518019 0.281268373 0.094811994 0.059759685 1.179207164
# Graph Descriptor
# 209
# 1
# 0 
# 3
# 0 3 0
# 0 35 0
# 0 47 0

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209_1_27 Dupes Run TOTOPOL

CIF file