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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_207993_bgbmin.cif
# energy = 0.968510
#FD = 26.14 T-atoms/1000 Angstroms^3

_cell_length_a           8.2785
_cell_length_b           4.3117
_cell_length_c           14.4025
_cell_angle_alpha        90.0000
_cell_angle_beta         36.5341
_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 0.08342 0.22137 0.03662
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 -0.12464 0.19591 0.21916
O O_12_2 0.64185 1.00245 0.07885
Si Si2 0.44045 0.22108 0.10535
O O_22_1 0.50000 1.00000 0.50000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.968510

_iza_sc_FrameworkDensity = 26.140538

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 16 8.278484733 4.311699557 14.402541496 0.637640844 0.083420726 0.221374424 0.036620183 0.440451478 0.221081545 0.105348057 -0.124636331 0.195914821 0.219162837 0.641846516 1.002453173 0.078845289 0.968509588
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 9 0
# 0 11 0
# 0 3 1
# 0 15 1
# 1 15 1
# 1 17 1

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13_2_207993 Dupes Run TOTOPOL

CIF file