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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_16_bgbmin.cif
# energy = 4.077863
#FD = 32.98 T-atoms/1000 Angstroms^3

_cell_length_a           11.1448
_cell_length_b           11.1448
_cell_length_c           11.1448
_cell_angle_alpha        118.9682
_cell_angle_beta         118.9682
_cell_angle_gamma        118.9682
_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 0.83129 0.39065 0.01960
O O_11_1 0.88348 0.38080 0.10858
O O_11_2 0.84285 0.50000 0.15715
O O_11_3 0.63245 0.16009 0.16009

_iza_sc_Energy_eV_TO2 = 4.077863

_iza_sc_FrameworkDensity = 32.984378

_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 11.144817933 2.076387277 0.831285271 0.390648132 0.019601670 0.883484669 0.380801272 0.108583039 0.157149786 0.632451820 0.160085939 4.077862507
# Graph Descriptor
# 166-2
# 1
# 0 
# 3
# 0 10 0
# 0 40 0
# 0 75 0

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166-2_1_16 Dupes Run TOTOPOL

CIF file