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CIF file

# This CIF file was created by TO_anneal version 1.006

data_122_2_76616_bgbmin.cif
# energy = 0.019958
#FD = 15.11 T-atoms/1000 Angstroms^3

_cell_length_a           10.1181
_cell_length_b           10.1181
_cell_length_c           20.6892
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 d'
_symmetry_Int_Tables_number 122

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34166 0.35269 0.07253
O O_11_1 0.28066 0.25000 0.12500
O O_12_1 0.28209 0.50003 0.08479
O O_12_2 0.49997 0.35731 0.08030
O O_12_3 0.30443 0.30450 0.00000
Si Si2 0.34172 0.64735 0.07253
O O_22_1 0.28072 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.019958

_iza_sc_FrameworkDensity = 15.108088

_iza_sc_avgTD10 = 556.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}

#MMJT_TO_anneal_parms 19 10.118090113 20.689184594 0.341655768 0.352688673 0.072532615 0.341723181 0.647346412 0.072529918 0.280656984 0.282090703 0.500033818 0.084791829 0.499965232 0.357308253 0.080298724 0.304429723 0.304504657 0.000000653 0.280720820 0.019957555
# Graph Descriptor
# 122
# 2
# 0 0 
# 5
# 0 21 0
# 0 0 1
# 0 7 1
# 0 15 1
# 1 22 1

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122_2_76616 Dupes Run TOTOPOL

CIF file