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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_650979_bgbmin.cif
# energy = 0.053437
#FD = 21.93 T-atoms/1000 Angstroms^3

_cell_length_a           10.1638
_cell_length_b           6.1436
_cell_length_c           6.9010
_cell_angle_alpha        42.0362
_cell_angle_beta         134.8899
_cell_angle_gamma        137.5985
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24744 0.18397 0.59370
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.37397 0.24347 -0.11085
O O_12_2 0.32122 0.57833 0.30584
O O_12_3 0.30078 0.91426 0.68936
Si Si2 0.48007 0.00001 0.24605
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.053437

_iza_sc_FrameworkDensity = 21.932057

_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_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 10.163804017 6.143578987 6.901026598 0.733669476 2.354272868 2.401547539 0.247440685 0.183973557 0.593695519 0.480068251 0.000008818 0.246054573 0.373974629 0.243472083 -0.110854413 0.321218431 0.578330145 0.305844754 0.300783765 0.914258161 0.689363994 0.053436928
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 3 1
# 0 19 1
# 1 19 1

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2_2_650979 Dupes Run TOTOPOL

CIF file