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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15827_bgbmin.cif
# energy = 0.023599
#FD = 17.77 T-atoms/1000 Angstroms^3

_cell_length_a           10.2368
_cell_length_b           8.6403
_cell_length_c           7.2264
_cell_angle_alpha        90.0000
_cell_angle_beta         135.2373
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00005 0.06341 0.28962
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.00012 0.25000 0.29252
O O_12_1 0.18144 0.00238 0.36144
O O_12_2 0.81349 0.00320 0.99983
Si Si2 0.28896 0.06253 0.28575
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.28896 0.25000 0.28100

_iza_sc_Energy_eV_TO2 = 0.023599

_iza_sc_FrameworkDensity = 17.774335

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 10.236843498 8.640268836 7.226443924 2.360336500 0.000048727 0.063413733 0.289620914 0.288959921 0.062529426 0.285752535 0.000124950 0.292518452 0.181441048 0.002381898 0.361440060 0.813490174 0.003201842 0.999825215 0.288959131 0.280995758 0.023599095
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 0 1
# 0 9 1
# 1 13 1
# 1 18 1

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11_2_15827 Dupes Run TOTOPOL

CIF file