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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_163263_bgbmin.cif
# energy = 0.940911
#FD = 31.37 T-atoms/1000 Angstroms^3

_cell_length_a           9.2161
_cell_length_b           3.6816
_cell_length_c           15.7945
_cell_angle_alpha        90.0000
_cell_angle_beta         28.4185
_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 0.28789 0.35397 0.15668
O O_11_1 0.00000 0.52253 0.25000
O O_11_2 0.50000 1.00000 0.50000
O O_12_1 0.09359 0.18135 0.31849
O O_12_2 0.40512 0.62376 0.17784
Si Si2 0.27558 0.00010 0.29506
O O_22_1 0.50000 0.18244 0.25000
O O_22_2 0.00000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.940911

_iza_sc_FrameworkDensity = 31.367225

_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 9.216090418 3.681620146 15.794458419 0.495996709 0.287887653 0.353969188 0.156679890 0.275577041 0.000104270 0.295057313 0.522531707 0.093585178 0.181352885 0.318493848 0.405122005 0.623758486 0.177841088 0.182439442 0.940910746
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 0 1
# 0 1 1
# 1 6 1
# 1 10 1

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13_2_163263 Dupes Run TOTOPOL

CIF file