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CIF file

# This CIF file was created by TO_anneal version 1.009

data_162_2_6023_bgbmin.cif
# energy = 0.009892
#FD = 16.53 T-atoms/1000 Angstroms^3

_cell_length_a           13.5337
_cell_length_b           13.5337
_cell_length_c           9.1511
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 1 m'
_symmetry_Int_Tables_number 162

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46221 0.32880 0.08251
O O_11_1 0.57542 0.15085 0.00000
O O_11_2 0.41481 0.20740 0.00000
O O_11_3 0.36474 0.36474 0.07989
O O_12_1 0.49350 0.31700 0.25000
Si Si2 0.46221 0.32879 0.41749
O O_22_1 0.57542 0.15084 0.50000
O O_22_2 0.41480 0.20740 0.50000
O O_22_3 0.36474 0.36474 0.42010

_iza_sc_Energy_eV_TO2 = 0.009892

_iza_sc_FrameworkDensity = 16.533867

_iza_sc_avgTD10 = 772.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 19 13.533677131 9.151126274 0.462214313 0.328796425 0.082505374 0.462211431 0.328794817 0.417489797 0.150845231 0.207403916 0.364743647 0.079888949 0.493503567 0.316999039 0.249996174 0.150840268 0.207401970 0.364739988 0.420100620 0.009891598
# Graph Descriptor
# 162
# 2
# 0 0 
# 7
# 0 7 0
# 0 13 0
# 0 25 0
# 0 0 1
# 1 8 1
# 1 14 1
# 1 25 1

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162_2_6023 Dupes Run TOTOPOL

CIF file