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CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_498876_bgbmin.cif
# energy = 0.726775
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           10.7194
_cell_length_b           20.9668
_cell_length_c           3.2036
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39279 0.13833 0.25039
O O_11_1 0.39467 0.10501 0.75211
O O_12_1 0.27242 0.18203 0.24641
O O_12_2 0.01422 0.18247 0.25401
Si Si2 0.14457 0.17980 0.50905
O O_22_1 0.14664 0.25000 0.74385
O O_23_1 0.14557 0.10694 0.74885
Si Si3 0.14561 0.02848 0.90008
O O_33_1 0.25689 0.02488 1.22774
O O_33_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.726775

_iza_sc_FrameworkDensity = 33.332342

_iza_sc_avgTD10 = 1774.667

loop_
_iza_sc_CoordinationSequence
1 4 12 31 60 101 158 222 290 379 487 590 695 830 984 1126 
1 4 12 32 62 105 160 221 298 391 494 600 722 862 1000 1141 
1 4 12 33 66 104 152 223 312 398 494 617 740 859 1000 1169

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.0
6.7_{3}.6.7_{3}.6_{2}.10_{2}
6.7.6.7_{2}.6.7_{3}

#MMJT_TO_anneal_parms 29 10.719448107 20.966815982 3.203616333 0.392792902 0.138330591 0.250390365 0.144569005 0.179798877 0.509049059 0.145610148 0.028477742 0.900075782 0.394665209 0.105010973 0.752112540 0.272417246 0.182032784 0.246407875 0.014222605 0.182465189 0.254005109 0.146635201 0.743849434 0.145570475 0.106941816 0.748849294 0.256891950 0.024882441 1.227736513 0.726775104
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 1 0
# 0 0 1
# 0 15 1
# 1 19 1
# 1 0 2
# 2 3 2
# 2 11 2

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62_3_498876 Dupes Run TOTOPOL

CIF file