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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_32508_bgbmin.cif
# energy = 0.912486
#FD = 17.40 T-atoms/1000 Angstroms^3

_cell_length_a           10.3607
_cell_length_b           13.9011
_cell_length_c           5.7520
_cell_angle_alpha        90.0000
_cell_angle_beta         56.3706
_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 0.07144 0.21269 0.17880
O O_11_1 0.00000 0.24999 1.00000
O O_11_2 0.00000 0.25000 0.50000
O O_11_3 0.25000 0.25000 1.00000
O O_12_1 0.04586 0.09766 0.20505
Si Si2 0.05793 0.00000 0.69167
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 = 0.912486

_iza_sc_FrameworkDensity = 17.396741

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 14 10.360741437 13.901066635 5.751996625 0.983852495 0.071437275 0.212691145 0.178796654 0.057929780 0.691665617 0.249994396 0.249999205 0.045859488 0.097659568 0.205050247 0.912485597
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 3 0
# 0 4 0
# 0 15 0
# 0 4 1
# 1 4 1
# 1 5 1

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12_2_32508 Dupes Run TOTOPOL

CIF file