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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_47529_bgbmin.cif
# energy = 0.532867
#FD = 20.56 T-atoms/1000 Angstroms^3

_cell_length_a           7.0772
_cell_length_b           8.8614
_cell_length_c           8.7600
_cell_angle_alpha        90.0000
_cell_angle_beta         134.9125
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29607 0.07570 0.00306
O O_11_1 0.50000 0.00000 1.00000
O O_12_1 0.35392 0.09791 0.21203
O O_12_2 0.99445 0.00002 0.20607
O O_12_3 0.35292 0.25000 0.00011
Si Si2 0.26586 0.10410 0.33493
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.532867

_iza_sc_FrameworkDensity = 20.562498

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 7.077166613 8.861432831 8.759986833 2.354667198 0.296070634 0.075696448 0.003064534 0.265861594 0.104100738 0.334933777 0.353919879 0.097910231 0.212034824 0.994453808 0.000020822 0.206074842 0.352919737 0.249997885 0.000106294 0.532867255
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 12 0
# 0 0 1
# 0 9 1
# 0 19 1
# 1 13 1

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14_2_47529 Dupes Run TOTOPOL

CIF file