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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_19_bgbmin.cif
# energy = 3.341673
#FD = 33.13 T-atoms/1000 Angstroms^3

_cell_length_a           8.3238
_cell_length_b           8.3238
_cell_length_c           8.3238
_cell_angle_alpha        113.5314
_cell_angle_beta         113.5314
_cell_angle_gamma        113.5314
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.76913 0.53768 0.00005
O O_11_1 0.73718 0.31000 0.16310
O O_11_2 0.74765 0.25235 0.00000
O O_11_3 0.40217 0.13890 0.13890

_iza_sc_Energy_eV_TO2 = 3.341673

_iza_sc_FrameworkDensity = 33.127183

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 59 89 118 152 197 245 292 348 415 481 546

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{7}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 11 8.323816369 1.981497114 0.769130548 0.537678533 0.000049745 0.737176603 0.310004066 0.163102336 0.252345115 0.402166705 0.138900513 3.341672586
# Graph Descriptor
# 166-2
# 1
# 0 
# 3
# 0 10 0
# 0 47 0
# 0 75 0

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166-2_1_19 Dupes Run TOTOPOL

CIF file