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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_54144_bgbmin.cif
# energy = 0.577579
#FD = 22.86 T-atoms/1000 Angstroms^3

_cell_length_a           6.2112
_cell_length_b           6.2112
_cell_length_c           11.3381
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15466 0.35696 0.16039
O O_11_1 0.00000 0.50000 0.08207
O O_11_2 0.00000 0.20272 0.25000
O O_11_3 0.27685 0.50000 0.25000
O O_12_1 0.37056 0.31749 0.07746
Si Si2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.577579

_iza_sc_FrameworkDensity = 22.861691

_iza_sc_avgTD10 = 721.400

loop_
_iza_sc_CoordinationSequence
1 4 6 17 27 37 85 88 96 185 177 187 323 300 304 507 
1 4 12 10 28 68 42 100 156 90 204 292 162 356 460 250

loop_
_iza_sc_VertexSymbols
3.6.3.12_{2}.3.12_{8}
6.6.12_{7}.12_{7}.12_{7}.12_{7}

#MMJT_TO_anneal_parms 11 6.211205493 11.338088643 0.154660393 0.356964732 0.160386847 0.082069292 0.202720773 0.276853388 0.370559897 0.317488717 0.077464086 0.577578956
# Graph Descriptor
# 112
# 2
# 0 8 
# 4
# 0 2 0
# 0 13 0
# 0 16 0
# 0 14 1

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112_2_54144 Dupes Run TOTOPOL

CIF file