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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625805_bgbmin.cif
# energy = 0.839846
#FD = 26.19 T-atoms/1000 Angstroms^3

_cell_length_a           16.2245
_cell_length_b           4.7276
_cell_length_c           8.3163
_cell_angle_alpha        132.8426
_cell_angle_beta         151.1319
_cell_angle_gamma        31.1014
_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 0.00001 0.43882 0.23221
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.18738 0.27136 0.62416
O O_12_2 -0.27362 0.83736 1.01403
O O_12_3 -0.11657 -0.05172 1.10276
Si Si2 0.32732 0.35700 0.00007
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.839846

_iza_sc_FrameworkDensity = 26.192925

_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 16.224493546 4.727619938 8.316304447 2.318541543 2.637748564 0.542821331 0.000005911 0.438815558 0.232213017 0.327316556 0.357001355 0.000069723 0.187380912 0.271356630 0.624156477 -0.273619610 0.837355853 1.014029653 -0.116570585 -0.051715085 1.102762203 0.839845894
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 12 1
# 0 15 1
# 1 18 1

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2_2_625805 Dupes Run TOTOPOL

CIF file