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CIF file

# This CIF file was created by TO_anneal version 1.009

data_144_2_9766_bgbmin.cif
# energy = 0.397003
#FD = 26.28 T-atoms/1000 Angstroms^3

_cell_length_a           6.9529
_cell_length_b           6.9529
_cell_length_c           5.4530
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31'
_symmetry_Int_Tables_number 144

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.79770 0.54990 0.00000
O O_11_1 0.55829 0.34956 0.07879
O O_12_1 0.76904 0.76875 0.01333
O O_12_2 1.00000 0.58220 0.19684
Si Si2 0.54329 0.78728 0.04922
O O_22_1 0.33042 0.53811 0.00000

_iza_sc_Energy_eV_TO2 = 0.397003

_iza_sc_FrameworkDensity = 26.281833

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632 
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 19 6.952883365 5.452994838 0.797695292 0.549896025 0.543294743 0.787284951 0.049222226 0.558286338 0.349557222 0.078794362 0.769037089 0.768746399 0.013325480 0.999998080 0.582197019 0.196835975 0.330416941 0.538108997 0.000000117 0.397002618
# Graph Descriptor
# 144
# 2
# 0 0 
# 4
# 0 12 0
# 0 0 1
# 0 17 1
# 1 13 1

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144_2_9766 Dupes Run TOTOPOL

CIF file