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CIF file

# This CIF file was created by TO_anneal version 1.009

data_36_2_61_bgbmin.cif
# energy = 0.002364
#FD = 21.45 T-atoms/1000 Angstroms^3

_cell_length_a           7.5541
_cell_length_b           15.0960
_cell_length_c           4.9065
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c 21'
_symmetry_Int_Tables_number 36

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20632 0.19538 0.00000
O O_11_1 0.23303 0.28205 0.19073
O O_11_2 0.00000 0.16625 0.00203
O O_12_1 0.32487 0.11469 0.11706
Si Si2 0.50000 0.05753 0.04362
O O_22_1 0.00000 0.46708 0.22195

_iza_sc_Energy_eV_TO2 = 0.002364

_iza_sc_FrameworkDensity = 21.446699

_iza_sc_avgTD10 = 1052.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 17 7.554087758 15.096032916 4.906546582 0.206322547 0.195377468 0.057525680 0.043623092 0.233028232 0.282046676 0.190730603 0.166252332 0.002030386 0.324873134 0.114687516 0.117064044 0.467083620 0.221945789 0.002364356
# Graph Descriptor
# 36
# 2
# 0 2 
# 4
# 0 13 0
# 0 23 0
# 0 0 1
# 1 9 1

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36_2_61 Dupes Run TOTOPOL

CIF file