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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_22296_bgbmin.cif
# energy = 0.013592
#FD = 17.50 T-atoms/1000 Angstroms^3

_cell_length_a           14.4458
_cell_length_b           8.9573
_cell_length_c           10.1876
_cell_angle_alpha        90.0000
_cell_angle_beta         43.9024
_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 0.10359 0.17954 0.00000
O O_11_1 0.00000 0.25000 1.00000
O O_11_2 0.09297 0.00000 0.00682
O O_12_1 0.06978 0.23658 0.18198
O O_12_2 0.25400 0.22852 0.80675
Si Si2 0.11998 0.17345 0.27214
O O_22_1 0.00000 0.18740 0.50000
O O_22_2 0.16438 0.00000 0.21274

_iza_sc_Energy_eV_TO2 = 0.013592

_iza_sc_FrameworkDensity = 17.503534

_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 14.445783980 8.957293775 10.187612866 0.766241414 0.103588466 0.179539222 0.000000113 0.119975599 0.173448369 0.272143371 0.249999687 0.092967897 0.006824712 0.069777653 0.236576681 0.181980675 0.254001059 0.228520464 0.806750772 0.187403076 0.164380648 0.212737226 0.013591838
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 0 1
# 0 15 1
# 1 4 1
# 1 18 1

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12_2_22296 Dupes Run TOTOPOL

CIF file