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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_4408_bgbmin.cif
# energy = 0.615446
#FD = 25.03 T-atoms/1000 Angstroms^3

_cell_length_a           12.1167
_cell_length_b           11.3404
_cell_length_c           10.9731
_cell_angle_alpha        90.0000
_cell_angle_beta         167.7619
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41566 0.06247 0.53673
O O_11_1 0.88505 0.13818 0.99711
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.73003 0.00003 0.98807
Si Si2 0.99886 0.11423 0.64270
O O_22_1 0.38689 0.10346 0.94355
O O_22_2 0.99952 0.25000 0.70313

_iza_sc_Energy_eV_TO2 = 0.615446

_iza_sc_FrameworkDensity = 25.030070

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 21 12.116720876 11.340433227 10.973118321 2.927997975 0.415657430 0.062468204 0.536726577 0.998862261 0.114229625 0.642695655 0.885046889 0.138177773 0.997110616 0.730032805 0.000025422 0.988065906 0.386885220 0.103458793 0.943545798 0.999522933 0.703126478 0.615445744
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 4 0
# 0 13 0
# 0 17 1
# 1 4 1
# 1 18 1

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11_2_4408 Dupes Run TOTOPOL

CIF file