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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_17338_bgbmin.cif
# energy = 0.336925
#FD = 29.15 T-atoms/1000 Angstroms^3

_cell_length_a           10.1027
_cell_length_b           10.1027
_cell_length_c           5.3771
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06037 0.23250 0.25002
O O_11_1 0.00000 0.17291 1.00000
O O_11_2 0.00000 0.17289 0.50000
O O_11_3 0.22116 0.22116 0.24997
O O_12_1 0.00000 0.37436 0.25009
Si Si2 0.16741 0.40716 0.74997
O O_22_1 0.20088 0.50000 0.50000
O O_22_2 0.20066 0.50000 1.00000
O O_22_3 0.26979 0.26979 0.74971

_iza_sc_Energy_eV_TO2 = 0.336925

_iza_sc_FrameworkDensity = 29.154040

_iza_sc_avgTD10 = 1210.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 48 76 111 154 201 251 318 396 463 528 611 716 
1 4 12 28 49 76 112 153 203 262 317 376 454 543 636 729

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.8_{3}
6.6.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 10.102663467 5.377116757 0.060373950 0.232495269 0.250015677 0.167409096 0.407158876 0.749968736 0.172911387 0.172893031 0.221155786 0.249969365 0.000004198 0.374362766 0.250086331 0.200877134 0.200662460 0.269788580 0.749710056 0.336924898
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 24 0
# 0 25 0
# 0 42 0
# 0 25 1
# 1 34 1
# 1 35 1
# 1 42 1

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111_2_17338 Dupes Run TOTOPOL

CIF file