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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_179316_bgbmin.cif
# energy = 0.784517
#FD = 27.23 T-atoms/1000 Angstroms^3

_cell_length_a           8.7152
_cell_length_b           4.1360
_cell_length_c           14.0826
_cell_angle_alpha        90.0000
_cell_angle_beta         35.3667
_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 0.25881 0.71572 0.17785
O O_11_1 0.00000 0.84352 0.25000
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 0.15595 0.43086 0.27208
O O_12_2 0.29272 0.94001 0.25930
Si Si2 0.24197 0.31146 0.32461
O O_22_1 0.50000 0.44346 0.25000
O O_22_2 0.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.784517

_iza_sc_FrameworkDensity = 27.228356

_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 18 8.715202654 4.135950436 14.082580779 0.617264508 0.258813225 0.715720817 0.177846406 0.241971687 0.311464514 0.324610871 0.843522735 0.155948289 0.430856005 0.272080728 0.292720730 0.940007205 0.259295956 0.443464402 0.784516582
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 17 0
# 0 0 1
# 0 1 1
# 1 6 1
# 1 12 1

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13_2_179316 Dupes Run TOTOPOL

CIF file