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CIF file

# This CIF file was created by TO_anneal version 1.007

data_222_1_109_bgbmin.cif
# energy = 3.225124
#FD = 29.26 T-atoms/1000 Angstroms^3

_cell_length_a           11.7942
_cell_length_b           11.7942
_cell_length_c           11.7942
_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 0.44256 0.15263 0.15263
O O_11_1 0.50000 0.14390 0.00000
O O_11_2 0.26312 0.26312 0.00000
O O_11_3 0.33591 0.21803 0.10475

_iza_sc_Energy_eV_TO2 = 3.225124

_iza_sc_FrameworkDensity = 29.257641

_iza_sc_avgTD10 = 1197.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 44 72 107 152 209 255 317 390 464 560 650 747

loop_
_iza_sc_VertexSymbols
5.5_{2}.5.6.5.8_{2}

#MMJT_TO_anneal_parms 9 11.794167976 0.442562595 0.152631415 0.152630569 0.143895238 0.263124975 0.335905279 0.218034173 0.104754103 3.225124235
# Graph Descriptor
# 222
# 1
# 0 
# 3
# 0 2 0
# 0 36 0
# 0 57 0

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222_1_109 Dupes Run TOTOPOL

CIF file