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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_89614_bgbmin.cif
# energy = 0.714665
#FD = 28.63 T-atoms/1000 Angstroms^3

_cell_length_a           5.9925
_cell_length_b           5.9925
_cell_length_c           31.1287
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24361 0.00070 0.11358
O O_11_1 0.00000 1.00000 0.08621
O O_11_2 0.50000 1.00000 0.09059
O O_11_3 0.23881 0.25000 0.12500
O O_12_1 0.22746 0.63724 0.09020
Si Si2 0.24370 0.60560 0.03899
O O_22_1 0.00000 0.50000 0.02910
O O_22_2 0.50000 0.50000 0.03831
O O_22_3 0.21249 0.78751 0.00000

_iza_sc_Energy_eV_TO2 = 0.714665

_iza_sc_FrameworkDensity = 28.626441

_iza_sc_avgTD10 = 1022.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 37 60 90 128 170 219 276 338 404 476 554 637 
1 4 9 19 39 62 91 130 173 223 278 338 406 479 556 638

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{13}
4.4.4.10_{25}.10_{7}.10_{13}

#MMJT_TO_anneal_parms 17 5.992541686 31.128665035 0.243613906 0.000697945 0.113579710 0.243696249 0.605603462 0.038994565 0.086207527 0.090592798 0.238811603 0.227462366 0.637240974 0.090199943 0.029095830 0.038312140 0.787512862 0.714664868
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 13 0
# 0 13 1
# 1 4 1
# 1 7 1
# 1 22 1

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98_2_89614 Dupes Run TOTOPOL

CIF file