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CIF file

# This CIF file was created by TO_anneal version 1.007

data_146_1_23_bgbmin.cif
# energy = 0.859925
#FD = 28.28 T-atoms/1000 Angstroms^3

_cell_length_a           7.4853
_cell_length_b           7.4853
_cell_length_c           6.5594
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10262 0.24586 0.00000
O O_11_1 0.55908 0.11816 0.24231
O O_11_2 0.20801 0.00592 0.22807

_iza_sc_Energy_eV_TO2 = 0.859925

_iza_sc_FrameworkDensity = 28.276273

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 10 7.485341342 6.559435912 0.102624607 0.245862055 0.559078315 0.118158105 0.242309114 0.208012688 0.005918456 0.228069201 0.859924643
# Graph Descriptor
# 146
# 1
# 0 
# 2
# 0 7 0
# 0 11 0

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146_1_23 Dupes Run TOTOPOL

CIF file