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CIF file

# This CIF file was created by TO_anneal version 1.009

data_52_2_72635_bgbmin.cif
# energy = 0.348577
#FD = 32.91 T-atoms/1000 Angstroms^3

_cell_length_a           7.6898
_cell_length_b           7.7852
_cell_length_c           4.0601
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n a'
_symmetry_Int_Tables_number 52

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.75000 0.00000 0.20019
O O_12_1 0.87345 0.11603 0.43411
O O_12_2 0.62207 0.13288 0.00000
Si Si2 1.00000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.348577

_iza_sc_FrameworkDensity = 32.912878

_iza_sc_avgTD10 = 977.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 42 64 90 124 162 204 250 304 362 424 490 564 
1 4 10 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
4.4.8_{7}.8_{7}.8_{7}.8_{7}
4.4.8_{2}.8_{2}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 11 7.689783878 7.785176442 4.060144839 0.200185552 0.999999998 0.873450950 0.116028396 0.434111209 0.622068147 0.132879841 0.000000769 0.348576791
# Graph Descriptor
# 52
# 2
# 2 3 
# 2
# 0 0 1
# 0 12 1

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52_2_72635 Dupes Run TOTOPOL

CIF file