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CIF file

# This CIF file was created by TO_anneal version 1.014

data_51_3_104576_bgbmin.cif
# energy = 0.983792
#FD = 26.39 T-atoms/1000 Angstroms^3

_cell_length_a           15.8042
_cell_length_b           7.6812
_cell_length_c           4.9947
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15586 0.19900 1.00000
O O_11_1 0.12520 0.00000 1.04632
O O_11_2 0.25000 0.21244 0.87072
O O_12_1 0.08733 0.31075 0.85673
O O_13_1 0.14507 0.32085 1.27899
Si Si2 0.09662 0.50000 0.00001
O O_22_1 0.00000 0.50000 1.00000
O O_23_1 0.15150 0.50000 0.72290
Si Si3 0.10748 0.50000 0.42438
O O_33_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.983792

_iza_sc_FrameworkDensity = 26.388238

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.5_{2}.5.8_{3}.5.8_{3}
4.5_{2}.5.8_{3}.5.8_{3}

#MMJT_TO_anneal_parms 22 15.804233676 7.681166553 4.994694995 0.155857735 0.198997486 0.999998208 0.096623217 0.000011758 0.107479465 0.424375692 0.125201580 1.046315033 0.212443051 0.870719253 0.087329495 0.310752675 0.856731234 0.145066206 0.320852380 1.278988648 0.151499214 0.722903420 0.983792353
# Graph Descriptor
# 51
# 3
# 0 13 13 
# 7
# 0 18 0
# 0 24 0
# 0 1 1
# 0 1 2
# 1 9 1
# 1 2 2
# 2 10 2

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51_3_104576 Dupes Run TOTOPOL

CIF file