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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15944_bgbmin.cif
# energy = 0.123595
#FD = 24.67 T-atoms/1000 Angstroms^3

_cell_length_a           6.5908
_cell_length_b           11.5337
_cell_length_c           12.5508
_cell_angle_alpha        90.0000
_cell_angle_beta         160.1326
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26640 0.00197 0.75272
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.00000 0.01955 0.12199
O O_12_2 0.00002 0.11457 0.68132
O O_12_3 0.00896 0.11019 0.31964
Si Si2 0.27097 0.12515 0.32789
O O_22_1 0.06718 0.25000 0.17908

_iza_sc_Energy_eV_TO2 = 0.123595

_iza_sc_FrameworkDensity = 24.673699

_iza_sc_avgTD10 = 866.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 56 80 112 142 179 224 268 318 376 434 497 
1 4 10 21 36 56 82 110 142 181 222 266 320 376 432 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 6.590772810 11.533690957 12.550777229 2.794840934 0.266395519 0.001971613 0.752722395 0.270966617 0.125154960 0.327890540 0.000002271 0.019547604 0.121989639 0.000018819 0.114565200 0.681318976 0.008962994 0.110186860 0.319636460 0.067177902 0.179081635 0.123594828
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 10 0
# 0 4 1
# 0 6 1
# 0 10 1
# 1 18 1

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11_2_15944 Dupes Run TOTOPOL

CIF file