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CIF file

# This CIF file was created by TO_anneal version 1.007

data_222_1_123_bgbmin.cif
# energy = 4.539499
#FD = 24.82 T-atoms/1000 Angstroms^3

_cell_length_a           12.4592
_cell_length_b           12.4592
_cell_length_c           12.4592
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n -3 n:1'
_symmetry_Int_Tables_number 222

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49997 0.16400 0.11478
O O_11_1 0.50000 0.12879 0.00000
O O_11_2 0.27267 0.27267 0.00000
O O_11_3 0.39299 0.25000 0.10698

_iza_sc_Energy_eV_TO2 = 4.539499

_iza_sc_FrameworkDensity = 24.818166

_iza_sc_avgTD10 = 1070.000

loop_
_iza_sc_CoordinationSequence
1 4 11 20 32 56 94 136 185 230 301 368 413 478 601 696

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.6_{2}.5.6_{2}

#MMJT_TO_anneal_parms 9 12.459210357 0.499972766 0.163995728 0.114782430 0.128789487 0.272667805 0.392993183 0.249997439 0.106981064 4.539499426
# Graph Descriptor
# 222
# 1
# 0 
# 3
# 0 2 0
# 0 36 0
# 0 92 0

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222_1_123 Dupes Run TOTOPOL

CIF file