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CIF file

# This CIF file was created by TO_anneal version 1.009

data_155_2_874_bgbmin.cif
# energy = 0.865947
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           10.3671
_cell_length_b           10.3671
_cell_length_c           11.6035
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14055 0.18056 0.13735
O O_11_1 0.15719 0.03603 0.16021
O O_11_2 0.20404 0.20404 0.00000
O O_12_1 0.45125 0.43487 0.09584
Si Si2 0.40208 0.56021 0.05756
O O_22_1 0.22623 0.49827 0.00615
O O_22_2 0.19783 0.53116 0.16667

_iza_sc_Energy_eV_TO2 = 0.865947

_iza_sc_FrameworkDensity = 33.332451

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489 
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 19 10.367105485 11.603515577 0.140548974 0.180556598 0.137345047 0.402084884 0.560210813 0.057561807 0.157193930 0.036029701 0.160207961 0.204036702 0.451250807 0.434870587 0.095842859 0.226229703 0.498270567 0.006150023 0.531160968 0.865946906
# Graph Descriptor
# 155
# 2
# 0 0 
# 5
# 0 1 0
# 0 7 0
# 0 20 1
# 1 3 1
# 1 15 1

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155_2_874 Dupes Run TOTOPOL

CIF file