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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_11799_bgbmin.cif
# energy = 0.721984
#FD = 22.22 T-atoms/1000 Angstroms^3

_cell_length_a           5.5405
_cell_length_b           16.9836
_cell_length_c           11.3605
_cell_angle_alpha        90.0000
_cell_angle_beta         137.6557
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40107 0.09004 0.10463
O O_11_1 0.00000 0.08967 1.00000
O O_11_2 0.50000 0.11128 1.00000
O O_11_3 0.49988 0.00000 0.17302
O O_12_1 0.49999 0.15665 0.23621
Si Si2 0.12233 0.25000 0.28325
O O_22_1 0.50000 0.24204 0.50000
O O_22_2 0.21389 0.24996 0.18108

_iza_sc_Energy_eV_TO2 = 0.721984

_iza_sc_FrameworkDensity = 22.220547

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 21 5.540483839 16.983587211 11.360457525 2.402544328 0.401070563 0.090040384 0.104634282 0.122327741 0.249999514 0.283248172 0.089665704 0.111283930 0.499879711 0.173018692 0.499990019 0.156646812 0.236207483 0.242039914 0.213887079 0.249960118 0.181079631 0.721983701
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 18 0
# 0 21 1
# 1 7 1
# 1 21 1

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12_2_11799 Dupes Run TOTOPOL

CIF file