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CIF file

# This CIF file was created by TO_anneal version 1.006

data_216_2_2_bgbmin.cif
# energy = 0.001025
#FD = 13.32 T-atoms/1000 Angstroms^3

_cell_length_a           24.3351
_cell_length_b           24.3351
_cell_length_c           24.3351
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F -4 3 m'
_symmetry_Int_Tables_number 216

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24930 0.16166 0.07332
O O_11_1 0.19876 0.19876 0.09585
O O_11_2 0.29863 0.20137 0.05278
O O_11_3 0.27147 0.12217 0.12217
O O_12_1 0.22850 0.12443 0.02228
Si Si2 0.17693 0.08828 0.00088
O O_22_1 0.12880 0.12880 -0.02098
O O_22_2 0.15368 0.05089 0.05089
O O_22_3 0.19701 0.04887 -0.04887

_iza_sc_Energy_eV_TO2 = 0.001025

_iza_sc_FrameworkDensity = 13.322998

_iza_sc_avgTD10 = 579.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327 
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.4.4.6.6.12

#MMJT_TO_anneal_parms 22 24.335097400 0.249301303 0.161657335 0.073320219 0.176927553 0.088279954 0.000879141 0.198764778 0.095845346 0.201371046 0.052776952 0.271473626 0.122166321 0.228497388 0.124428284 0.022279502 0.128803148 -0.020979028 0.153681352 0.050888607 0.197012173 -0.048867437 0.001024607
# Graph Descriptor
# 216
# 2
# 0 0 
# 7
# 0 35 0
# 0 38 0
# 0 47 0
# 0 0 1
# 1 35 1
# 1 47 1
# 1 57 1

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216_2_2 Dupes Run TOTOPOL

CIF file