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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_209222_bgbmin.cif
# energy = 0.969265
#FD = 25.97 T-atoms/1000 Angstroms^3

_cell_length_a           9.2155
_cell_length_b           4.3153
_cell_length_c           14.4054
_cell_angle_alpha        90.0000
_cell_angle_beta         32.5338
_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 0.05439 0.22097 0.04882
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.14889 1.00116 0.27693
O O_12_2 0.36741 0.19587 -0.08956
Si Si2 0.42165 0.77896 0.11779
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.969265

_iza_sc_FrameworkDensity = 25.966504

_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 9.215510507 4.315334955 14.405380020 0.567821126 0.054393314 0.220974457 0.048821279 0.421649638 0.778960450 0.117793880 0.148891975 1.001159260 0.276927047 0.367413613 0.195868045 -0.089560082 0.969264737
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 9 0
# 0 11 0
# 0 5 1
# 0 17 1
# 1 17 1
# 1 19 1

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13_2_209222 Dupes Run TOTOPOL

CIF file