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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651443_bgbmin.cif
# energy = 0.030380
#FD = 21.74 T-atoms/1000 Angstroms^3

_cell_length_a           11.6299
_cell_length_b           4.8567
_cell_length_c           6.6559
_cell_angle_alpha        71.7548
_cell_angle_beta         123.9369
_cell_angle_gamma        142.4033
_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 0.24865 0.31529 0.73743
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.26438 0.32496 -0.00506
O O_12_2 0.68908 0.89698 0.24674
O O_12_3 0.57142 0.15277 0.28990
Si Si2 0.50000 0.70905 0.25740
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.030380

_iza_sc_FrameworkDensity = 21.741121

_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 11.629911826 4.856723104 6.655850554 1.252357372 2.163107180 2.485406391 0.248651822 0.315287208 0.737425189 0.499998404 0.709053336 0.257404232 0.264379244 0.324956772 -0.005063075 0.689081494 0.896983855 0.246739397 0.571420488 0.152773432 0.289904073 0.030380052
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 22 1
# 0 25 1
# 1 22 1

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2_2_651443 Dupes Run TOTOPOL

CIF file