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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_38033_bgbmin.cif
# energy = 0.021872
#FD = 15.67 T-atoms/1000 Angstroms^3

_cell_length_a           19.0577
_cell_length_b           9.1413
_cell_length_c           5.2832
_cell_angle_alpha        90.0000
_cell_angle_beta         123.6729
_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 0.22085 0.16165 0.19170
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.26342 0.00000 0.27685
O O_12_1 0.11888 0.14348 0.98776
Si Si2 0.05861 0.00000 0.86723
O O_22_1 0.00000 0.00000 0.50000
O O_22_2 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.021872

_iza_sc_FrameworkDensity = 15.666265

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 14 19.057731859 9.141332197 5.283221769 2.158499521 0.220849877 0.161654403 0.191697939 0.058611894 0.867225055 0.263420045 0.276846908 0.118876750 0.143479051 0.987757378 0.021871670
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 15 0
# 0 16 0
# 0 18 0
# 0 2 1
# 1 4 1
# 1 5 1

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12_2_38033 Dupes Run TOTOPOL

CIF file