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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_246514_bgbmin.cif
# energy = 0.026378
#FD = 24.13 T-atoms/1000 Angstroms^3

_cell_length_a           9.4210
_cell_length_b           4.7250
_cell_length_c           8.6766
_cell_angle_alpha        90.0000
_cell_angle_beta         120.8500
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18738 0.11259 0.12472
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.19337 0.34984 0.26296
O O_12_2 0.30639 0.84989 0.23720
O O_12_3 0.25010 0.74991 0.50022
Si Si2 0.31253 0.61253 0.37550
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.026378

_iza_sc_FrameworkDensity = 24.126721

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 9.420969990 4.724971189 8.676609813 2.109230064 0.187384681 0.112590682 0.124716968 0.312528155 0.612534172 0.375504565 0.193367550 0.349839844 0.262960884 0.306389304 0.849892890 0.237201219 0.250103243 0.749914106 0.500217001 0.026377929
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 2 1
# 0 24 1
# 1 18 1

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13_2_246514 Dupes Run TOTOPOL

CIF file