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CIF file

# This CIF file was created by TO_anneal version 1.009

data_69_2_329_bgbmin.cif
# energy = 0.018616
#FD = 19.57 T-atoms/1000 Angstroms^3

_cell_length_a           14.8600
_cell_length_b           8.7440
_cell_length_c           18.8774
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14905 0.18435 0.32270
O O_11_1 0.25000 0.25000 0.33207
O O_11_2 0.10558 0.25000 0.25000
O O_11_3 0.15263 0.00000 0.31890
O O_12_1 0.08905 0.23629 0.38995
Si Si2 0.00000 0.17126 0.08539
O O_22_1 0.00000 0.00000 0.11907
O O_22_2 0.00000 0.15916 0.00000

_iza_sc_Energy_eV_TO2 = 0.018616

_iza_sc_FrameworkDensity = 19.569021

_iza_sc_avgTD10 = 936.333

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 63 89 118 152 195 242 290 344 404 472 540 
1 4 11 24 41 60 85 119 157 196 239 290 347 406 468 536

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 17 14.859966190 8.744043194 18.877393288 0.149048413 0.184352193 0.322698696 0.171264824 0.085392099 0.332074647 0.105580896 0.152631536 0.318904544 0.089049678 0.236291590 0.389952266 0.119073124 0.159158465 0.018615678
# Graph Descriptor
# 69
# 2
# 0 18 
# 6
# 0 6 0
# 0 12 0
# 0 21 0
# 0 12 1
# 1 1 1
# 1 7 1

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69_2_329 Dupes Run TOTOPOL

CIF file