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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_624651_bgbmin.cif
# energy = 0.302607
#FD = 21.97 T-atoms/1000 Angstroms^3

_cell_length_a           35.5470
_cell_length_b           13.8565
_cell_length_c           9.3576
_cell_angle_alpha        165.5848
_cell_angle_beta         12.5638
_cell_angle_gamma        169.2219
_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 0.11162 0.56400 0.45764
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.28397 0.63392 0.03361
O O_12_2 0.23027 0.98803 0.49667
O O_12_3 -0.00503 0.28148 0.82450
Si Si2 0.24576 0.47276 0.11100
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.302607

_iza_sc_FrameworkDensity = 21.965256

_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 35.547010776 13.856472422 9.357554071 2.889999762 0.219280343 2.953479798 0.111622765 0.563999827 0.457641977 0.245763166 0.472764940 0.110998023 0.283965729 0.633923982 0.033610713 0.230274318 0.988028107 0.496669395 -0.005030557 0.281477388 0.824500131 0.302607256
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 4 1
# 0 14 1
# 1 24 1

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2_2_624651 Dupes Run TOTOPOL

CIF file