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CIF file

# This CIF file was created by TO_anneal version 1.011

data_68_2_18740_bgbmin.cif
# energy = 0.940445
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.1715
_cell_length_b           8.3708
_cell_length_c           12.5045
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'C c c e:1'
_symmetry_Int_Tables_number 68

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06698 0.19567 0.36005
O O_11_1 0.25000 0.25000 0.37053
O O_11_2 0.00000 0.50000 0.11673
O O_11_3 0.00000 0.25000 0.25000
O O_12_1 -0.03080 0.34763 0.39825
Si Si2 0.19361 0.07544 0.12253
O O_22_1 0.25000 0.25000 0.12485
O O_22_2 0.24448 0.50000 0.50000
O O_22_3 0.25000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.940445

_iza_sc_FrameworkDensity = 33.333245

_iza_sc_avgTD10 = 1827.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 59 109 162 225 304 394 491 597 722 861 1003 1154 
1 4 12 29 63 116 175 237 315 406 507 619 744 877 1024 1187

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6_{2}.10_{5}
6.6.6.6_{2}.6_{2}.10_{7}

#MMJT_TO_anneal_parms 16 9.171454881 8.370816793 12.504499494 0.066983585 0.195669172 0.360050563 0.193614492 0.075437665 0.122525006 0.370527161 0.116734362 -0.030802593 0.347633995 0.398250096 0.124848878 0.244481725 0.940444686
# Graph Descriptor
# 68
# 2
# 0 0 
# 7
# 0 1 0
# 0 2 0
# 0 14 0
# 0 14 1
# 1 1 1
# 1 10 1
# 1 15 1

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68_2_18740 Dupes Run TOTOPOL

CIF file