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CIF file

# This CIF file was created by TO_anneal version 1.007

data_112_1_23_bgbmin.cif
# energy = 0.978734
#FD = 30.59 T-atoms/1000 Angstroms^3

_cell_length_a           6.0789
_cell_length_b           6.0789
_cell_length_c           7.0767
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13936 0.29333 0.09703
O O_11_1 0.30243 0.07765 0.05269
O O_11_2 0.00000 0.19487 0.25000
O O_11_3 0.22358 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.978734

_iza_sc_FrameworkDensity = 30.592060

_iza_sc_avgTD10 = 1208.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 75 109 148 204 266 327 395 481 574 664 758

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.10_{10}.6_{2}.10_{10}

#MMJT_TO_anneal_parms 10 6.078923785 7.076652477 0.139355422 0.293330245 0.097025898 0.302433102 0.077651440 0.052694910 0.194874818 0.223575486 0.978734247
# Graph Descriptor
# 112
# 1
# 0 
# 3
# 0 5 0
# 0 13 0
# 0 16 0

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112_1_23 Dupes Run TOTOPOL

CIF file