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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_23437_bgbmin.cif
# energy = 0.030462
#FD = 16.86 T-atoms/1000 Angstroms^3

_cell_length_a           29.3457
_cell_length_b           10.1511
_cell_length_c           20.6745
_cell_angle_alpha        90.0000
_cell_angle_beta         171.1383
_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 0.07019 0.14164 0.17383
O O_11_1 0.00000 0.12880 1.00000
O O_11_2 0.05188 0.00000 0.18401
O O_12_1 0.41261 0.18867 0.66041
O O_12_2 0.14931 0.24890 0.10258
Si Si2 0.31630 0.15391 0.91047
O O_22_1 0.00000 0.18347 0.50000
O O_22_2 0.32933 0.00000 0.90741

_iza_sc_Energy_eV_TO2 = 0.030462

_iza_sc_FrameworkDensity = 16.864332

_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 29.345653434 10.151079601 20.674511745 2.986927519 0.070186020 0.141638828 0.173830481 0.316297977 0.153913376 0.910473038 0.128798875 0.051876071 0.184006089 0.412613392 0.188667294 0.660406232 0.149313738 0.248895447 0.102575632 0.183467247 0.329330466 0.907409650 0.030462414
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 8 1
# 0 26 1
# 1 4 1
# 1 18 1

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12_2_23437 Dupes Run TOTOPOL

CIF file