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CIF file

# This CIF file was created by TO_anneal version 1.009

data_132_2_1784_bgbmin.cif
# energy = 0.205448
#FD = 19.63 T-atoms/1000 Angstroms^3

_cell_length_a           8.4066
_cell_length_b           8.4066
_cell_length_c           14.4178
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m c m'
_symmetry_Int_Tables_number 132

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00004 0.25770 0.10206
O O_11_1 0.00008 0.33937 0.00000
O O_11_2 0.17868 0.17868 0.37129
O O_11_3 0.11120 0.11120 0.09303
O O_12_1 0.09033 0.37886 0.18028
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.205448

_iza_sc_FrameworkDensity = 19.628742

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6_{2}.6_{2}.12_{8}.12_{8}

#MMJT_TO_anneal_parms 14 8.406564741 14.417846869 0.000043456 0.257702817 0.102057665 0.000077328 0.339369787 0.178676670 0.371285907 0.111203127 0.093034275 0.090325009 0.378864072 0.180283886 0.205448159
# Graph Descriptor
# 132
# 2
# 0 19 
# 4
# 0 28 0
# 0 42 0
# 0 44 0
# 0 0 1

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132_2_1784 Dupes Run TOTOPOL

CIF file