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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_39339_bgbmin.cif
# energy = 0.417944
#FD = 21.71 T-atoms/1000 Angstroms^3

_cell_length_a           11.6925
_cell_length_b           12.8337
_cell_length_c           5.9281
_cell_angle_alpha        90.0000
_cell_angle_beta         155.5341
_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 0.17330 0.50000
O O_11_1 0.25000 0.25000 1.00000
O O_12_1 0.35722 0.09602 0.42494
Si Si2 0.13819 0.00000 1.00000
O O_22_1 0.00000 0.00000 0.50000
O O_22_2 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.417944

_iza_sc_FrameworkDensity = 21.714761

_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 11.692477982 12.833731731 5.928106666 2.714582083 0.173297416 0.138191989 0.999998699 0.357216340 0.096015293 0.424943925 0.417944415
# Graph Descriptor
# 12
# 2
# 5 16 
# 4
# 0 15 0
# 0 2 1
# 1 4 1
# 1 5 1

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12_2_39339 Dupes Run TOTOPOL

CIF file