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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_38012_bgbmin.cif
# energy = 0.020866
#FD = 15.68 T-atoms/1000 Angstroms^3

_cell_length_a           15.8575
_cell_length_b           9.1389
_cell_length_c           5.2816
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0003
_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 0.22073 0.16169 0.25000
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.26321 0.00000 0.25001
O O_12_1 0.11858 0.14400 0.25000
Si Si2 0.05868 0.00000 0.25000
O O_22_1 0.00000 0.00000 1.00000
O O_22_2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.020866

_iza_sc_FrameworkDensity = 15.677855

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 14 15.857452829 9.138896835 5.281622882 1.570801017 0.220734277 0.161685368 0.249998838 0.058678230 0.250000189 0.263212342 0.250006105 0.118580019 0.144000278 0.249999647 0.020866118
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 15 0
# 0 16 0
# 0 18 0
# 0 0 1
# 1 3 1
# 1 4 1

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12_2_38012 Dupes Run TOTOPOL

CIF file