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CIF file

# This CIF file was created by TO_anneal version 1.009

data_159_2_1911_bgbmin.cif
# energy = 0.582097
#FD = 28.23 T-atoms/1000 Angstroms^3

_cell_length_a           9.8766
_cell_length_b           9.8766
_cell_length_c           5.0319
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 1 c'
_symmetry_Int_Tables_number 159

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32651 0.21160 0.00000
O O_11_1 0.21736 0.24395 0.21871
O O_12_1 0.50893 0.32983 0.00048
O O_12_2 0.36538 0.07192 0.07934
Si Si2 0.53247 0.46747 0.13700
O O_22_1 0.50531 0.42140 0.45761

_iza_sc_Energy_eV_TO2 = 0.582097

_iza_sc_FrameworkDensity = 28.229513

_iza_sc_avgTD10 = 817.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 19 9.876580411 5.031923360 0.326513103 0.211603820 0.532465719 0.467473261 0.136996208 0.217364118 0.243954643 0.218713380 0.508929013 0.329833867 0.000484603 0.365375039 0.071921832 0.079336608 0.505306161 0.421395656 0.457611460 0.582096627
# Graph Descriptor
# 159
# 2
# 0 0 
# 4
# 0 7 0
# 0 0 1
# 0 2 1
# 1 7 1

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159_2_1911 Dupes Run TOTOPOL

CIF file