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CIF file

# This CIF file was created by TO_anneal version 1.009

data_164_2_678_bgbmin.cif
# energy = 0.011126
#FD = 18.82 T-atoms/1000 Angstroms^3

_cell_length_a           11.7685
_cell_length_b           11.7685
_cell_length_c           10.6313
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39760 0.06776 0.12496
O O_11_1 0.31036 0.00000 1.00000
O O_11_2 0.52410 0.04820 0.12460
O O_11_3 0.44620 0.22310 0.12546
O O_12_1 0.31134 0.00070 0.75005
Si Si2 0.39791 0.06814 0.62462
O O_22_1 0.31016 0.00000 0.50000
O O_22_2 0.52390 0.04779 0.62432
O O_22_3 0.44727 0.22363 0.62433

_iza_sc_Energy_eV_TO2 = 0.011126

_iza_sc_FrameworkDensity = 18.821316

_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 21 11.768504411 10.631341470 0.397596156 0.067761175 0.124963807 0.397905849 0.068139664 0.624622512 0.310358975 0.048199037 0.124601520 0.223097684 0.125458676 0.311343604 0.000695116 0.750046579 0.310158151 0.047791167 0.624319278 0.223634058 0.624329767 0.011126194
# Graph Descriptor
# 164
# 2
# 0 0 
# 7
# 0 18 0
# 0 45 0
# 0 48 0
# 0 19 1
# 1 19 1
# 1 45 1
# 1 48 1

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164_2_678 Dupes Run TOTOPOL

CIF file