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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_39335_bgbmin.cif
# energy = 0.269707
#FD = 23.05 T-atoms/1000 Angstroms^3

_cell_length_a           12.7085
_cell_length_b           13.1269
_cell_length_c           5.3993
_cell_angle_alpha        90.0000
_cell_angle_beta         157.3409
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.17456 0.50000
O O_11_1 0.25000 0.25000 1.00000
O O_12_1 0.36850 0.10199 1.00000
Si Si2 0.18431 0.00000 0.63822
O O_22_1 0.00000 0.00000 1.00000
O O_22_2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.269707

_iza_sc_FrameworkDensity = 23.054655

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650 
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650

loop_
_iza_sc_VertexSymbols
4.5.5.5.8.8
4.8_{4}.5.8_{4}.5.8_{4}

#MMJT_TO_anneal_parms 10 12.708482735 13.126872082 5.399296614 2.746117229 0.174564611 0.184307484 0.638223486 0.368498712 0.101994547 0.999999780 0.269707057
# Graph Descriptor
# 12
# 2
# 5 16 
# 4
# 0 15 0
# 0 2 1
# 1 3 1
# 1 4 1

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12_2_39335 Dupes Run TOTOPOL

CIF file