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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625079_bgbmin.cif
# energy = 0.022456
#FD = 21.49 T-atoms/1000 Angstroms^3

_cell_length_a           11.6938
_cell_length_b           9.5845
_cell_length_c           4.9040
_cell_angle_alpha        138.3081
_cell_angle_beta         114.0309
_cell_angle_gamma        36.0615
_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 0.00000 0.24437 0.44362
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.23878 0.02655 0.29945
O O_12_2 -0.19180 0.62795 0.63825
O O_12_3 -0.06692 0.35763 0.86357
Si Si2 0.25032 0.25969 0.57506
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.022456

_iza_sc_FrameworkDensity = 21.486921

_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 11.693841630 9.584469197 4.904025513 2.413931891 1.990214816 0.629391702 0.000000747 0.244365522 0.443618354 0.250316218 0.259689604 0.575063063 0.238775413 0.026545836 0.299451450 -0.191804412 0.627952341 0.638245890 -0.066922010 0.357633225 0.863571178 0.022455662
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 13 1
# 0 14 1
# 1 19 1

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2_2_625079 Dupes Run TOTOPOL

CIF file