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CIF file

# This CIF file was created by TO_anneal version 1.007

data_207_1_2377_bgbmin.cif
# energy = 2.136671
#FD = 30.31 T-atoms/1000 Angstroms^3

_cell_length_a           9.2511
_cell_length_b           9.2511
_cell_length_c           9.2511
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 3 2'
_symmetry_Int_Tables_number 207

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32637 0.13983 0.13983
O O_11_1 0.68522 0.30577 0.14555
O O_11_2 0.50000 0.13005 0.13005
O O_11_3 0.79745 0.20255 0.00000

_iza_sc_Energy_eV_TO2 = 2.136671

_iza_sc_FrameworkDensity = 30.313304

_iza_sc_avgTD10 = 1232.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 43 76 108 156 206 270 335 411 496 594 686 800

loop_
_iza_sc_VertexSymbols
3.6.6.6.8.8

#MMJT_TO_anneal_parms 9 9.251084713 0.326366881 0.139834281 0.139834269 0.685216227 0.305773115 0.145548625 0.130048497 0.202546789 2.136671244
# Graph Descriptor
# 207
# 1
# 0 
# 3
# 0 16 0
# 0 75 0
# 0 89 0

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207_1_2377 Dupes Run TOTOPOL

CIF file