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CIF file

# This CIF file was created by TO_anneal version 1.006

data_164_2_608_bgbmin.cif
# energy = 0.896518
#FD = 26.40 T-atoms/1000 Angstroms^3

_cell_length_a           9.5012
_cell_length_b           9.5012
_cell_length_c           11.6301
_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 0.33565 0.00000 0.12320
O O_11_1 0.25819 0.00000 1.00000
O O_11_2 0.42077 0.21039 0.87678
O O_11_3 0.52563 0.05127 0.11948
O O_12_1 0.26731 0.00097 0.24969
Si Si2 0.33511 0.00000 0.62342
O O_22_1 0.25789 0.00000 0.50000
O O_22_2 0.41982 0.20991 0.37776
O O_22_3 0.52399 0.04798 0.61968

_iza_sc_Energy_eV_TO2 = 0.896518

_iza_sc_FrameworkDensity = 26.396277

_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 9.501179256 11.630085439 0.335647989 0.000004820 0.123204480 0.335106704 0.000000746 0.623422283 0.258191001 0.210386071 0.876780598 0.051269175 0.119481025 0.267310719 0.000968770 0.249687550 0.257889392 0.209908634 0.377764546 0.047978293 0.619678379 0.896518065
# Graph Descriptor
# 164
# 2
# 0 0 
# 7
# 0 18 0
# 0 36 0
# 0 45 0
# 0 19 1
# 1 19 1
# 1 36 1
# 1 45 1

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164_2_608 Dupes Run TOTOPOL

CIF file