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CIF file

# This CIF file was created by TO_anneal version 1.009

data_136_2_193_bgbmin.cif
# energy = 0.734300
#FD = 24.32 T-atoms/1000 Angstroms^3

_cell_length_a           12.2296
_cell_length_b           12.2296
_cell_length_c           8.7974
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m n m'
_symmetry_Int_Tables_number 136

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06369 0.37701 0.16006
O O_11_1 0.00010 0.36977 0.00000
O O_11_2 0.00002 0.38105 0.31170
O O_12_1 0.08621 0.25271 0.22240
Si Si2 0.32614 0.49806 0.17488
O O_22_1 0.28432 0.47217 0.00000
O O_22_2 0.07373 0.07373 0.35372
O O_22_3 0.38542 0.38542 0.25208

_iza_sc_Energy_eV_TO2 = 0.734300

_iza_sc_FrameworkDensity = 24.320250

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502

loop_
_iza_sc_VertexSymbols
4.8_{2}.6.6_{3}.6.6_{3}
4.6_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 22 12.229636514 8.797410104 0.063687193 0.377011402 0.160058488 0.326144139 0.498057251 0.174883057 0.000097535 0.369769678 0.000015819 0.381049302 0.311703692 0.086207517 0.252705376 0.222397433 0.284321698 0.472167293 0.073731543 0.353716989 0.385421673 0.252082951 0.734300219
# Graph Descriptor
# 136
# 2
# 0 0 
# 6
# 0 28 0
# 0 31 0
# 0 31 1
# 1 28 1
# 1 43 1
# 1 44 1

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136_2_193 Dupes Run TOTOPOL

CIF file