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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_22482_bgbmin.cif
# energy = 0.014239
#FD = 16.12 T-atoms/1000 Angstroms^3

_cell_length_a           30.8361
_cell_length_b           9.9877
_cell_length_c           9.7168
_cell_angle_alpha        90.0000
_cell_angle_beta         160.6352
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09911 0.15623 0.41539
O O_11_1 0.00000 0.20852 1.00000
O O_11_2 0.07024 0.00000 0.36075
O O_12_1 0.24887 0.17362 0.81256
O O_12_2 0.07513 0.24174 0.48224
Si Si2 0.39540 0.15047 0.30999
O O_22_1 0.50000 0.17102 0.50000
O O_22_2 0.40868 0.00000 0.41098

_iza_sc_Energy_eV_TO2 = 0.014239

_iza_sc_FrameworkDensity = 16.124330

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 22 30.836051443 9.987731751 9.716799893 2.803613955 0.099111011 0.156231279 0.415392773 0.395399781 0.150472654 0.309993410 0.208523781 0.070240669 0.360750400 0.248867904 0.173616594 0.812557733 0.075132724 0.241735542 0.482235691 0.171019757 0.408676331 0.410979901 0.014238782
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 1 1
# 0 16 1
# 1 7 1
# 1 18 1

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12_2_22482 Dupes Run TOTOPOL

CIF file