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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_17073_bgbmin.cif
# energy = 0.702740
#FD = 28.64 T-atoms/1000 Angstroms^3

_cell_length_a           3.7239
_cell_length_b           8.6958
_cell_length_c           8.6271
_cell_angle_alpha        90.0000
_cell_angle_beta         90.6966
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27415 0.09586 0.12152
O O_11_1 0.00000 0.12365 0.25000
O O_11_2 0.50000 0.00000 0.25000
O O_11_3 0.00000 1.00000 0.50000
O O_12_1 0.48911 0.26013 0.06857
Si Si2 0.28830 0.42341 0.37617
O O_22_1 0.00000 0.39383 0.25000
O O_22_2 0.50000 0.53346 0.25000
O O_22_3 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.702740

_iza_sc_FrameworkDensity = 28.638648

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853 
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 17 3.723878881 8.695817280 8.627075879 1.582954001 0.274147855 0.095858278 0.121524850 0.288295510 0.423411915 0.376168837 0.123653306 0.000000337 0.489113825 0.260128772 0.068573574 0.393825901 0.533456384 0.702740430
# Graph Descriptor
# 13
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 9 0
# 0 6 1
# 1 3 1
# 1 6 1
# 1 12 1

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13_2_17073 Dupes Run TOTOPOL

CIF file