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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27027_bgbmin.cif
# energy = 0.009215
#FD = 16.91 T-atoms/1000 Angstroms^3

_cell_length_a           13.9137
_cell_length_b           9.7774
_cell_length_c           9.7866
_cell_angle_alpha        90.0000
_cell_angle_beta         45.2930
_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 0.15340 0.15550 0.19042
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.15587 0.00000 0.13062
O O_12_1 0.20744 0.15779 0.29283
O O_12_2 0.00022 0.21430 0.33835
Si Si2 0.15307 0.15564 0.50321
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.15526 0.00000 0.55847

_iza_sc_Energy_eV_TO2 = 0.009215

_iza_sc_FrameworkDensity = 16.909326

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 20 13.913711933 9.777435564 9.786576700 0.790512727 0.153397165 0.155495437 0.190424122 0.153072242 0.155640355 0.503214529 0.155873472 0.130621534 0.207438553 0.157785838 0.292826755 0.000224961 0.214301091 0.338348514 0.155261153 0.558474640 0.009215093
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 15 0
# 0 18 0
# 0 0 1
# 0 4 1
# 1 16 1
# 1 18 1

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12_2_27027 Dupes Run TOTOPOL

CIF file