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CIF file

# This CIF file was created by TO_anneal version 1.007

data_12_1_1_bgbmin.cif
# energy = 0.017867
#FD = 17.95 T-atoms/1000 Angstroms^3

_cell_length_a           9.9241
_cell_length_b           9.8185
_cell_length_c           5.1793
_cell_angle_alpha        90.0000
_cell_angle_beta         62.0202
_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 0.10096 0.15504 0.17017
O O_11_1 0.00000 0.15850 1.00000
O O_11_2 0.00000 0.21188 0.50000
O O_11_3 0.25000 0.25000 1.00000
O O_11_4 0.15396 0.00000 0.18191

_iza_sc_Energy_eV_TO2 = 0.017867

_iza_sc_FrameworkDensity = 17.950102

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 11 9.924078887 9.818481716 5.179313422 1.082456803 0.100957074 0.155040885 0.170173915 0.158501420 0.211880042 0.153960944 0.181914868 0.017867296
# Graph Descriptor
# 12
# 1
# 0 
# 4
# 0 3 0
# 0 4 0
# 0 15 0
# 0 18 0

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12_1_1 Dupes Run TOTOPOL

CIF file