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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_24381_bgbmin.cif
# energy = 0.956277
#FD = 25.79 T-atoms/1000 Angstroms^3

_cell_length_a           24.8726
_cell_length_b           10.7471
_cell_length_c           5.8536
_cell_angle_alpha        90.0000
_cell_angle_beta         156.6437
_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 0.12371 0.22299 0.30384
O O_11_1 0.00000 0.16161 1.00000
O O_12_1 0.28968 0.17969 0.00033
O O_12_2 0.38285 0.25000 0.00010
O O_12_3 0.44085 0.13837 0.97062
Si Si2 0.40952 0.14063 0.30035
O O_22_1 0.37181 0.00000 0.06908

_iza_sc_Energy_eV_TO2 = 0.956277

_iza_sc_FrameworkDensity = 25.792811

_iza_sc_avgTD10 = 874.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 38 58 80 112 144 180 226 270 320 380 436 500 
1 4 10 22 38 56 82 112 142 182 226 268 322 380 434 502

loop_
_iza_sc_VertexSymbols
4.6.4.6.8_{2}.10_{10}
4.6_{2}.4.8.6.6_{2}

#MMJT_TO_anneal_parms 22 24.872608887 10.747055463 5.853610380 2.733947670 0.123705606 0.222993482 0.303837616 0.409515391 0.140627123 0.300345690 0.161609708 0.289676873 0.179694014 0.000329850 0.382847916 0.249999706 0.000100032 0.440853664 0.138374843 0.970615177 0.371813132 0.069084317 0.956277136
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 3 0
# 0 1 1
# 0 15 1
# 0 26 1
# 1 18 1

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12_2_24381 Dupes Run TOTOPOL

CIF file