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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_112_bgbmin.cif
# energy = 4.766432
#FD = 13.58 T-atoms/1000 Angstroms^3

_cell_length_a           8.7506
_cell_length_b           8.7506
_cell_length_c           8.7506
_cell_angle_alpha        91.6177
_cell_angle_beta         91.6177
_cell_angle_gamma        91.6177
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_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 0.27344 0.40957 0.24062
O O_11_1 0.28575 0.27376 0.08592
O O_11_2 0.59190 0.50000 0.40810
O O_11_3 0.90622 0.09378 0.00000

_iza_sc_Energy_eV_TO2 = 4.766432

_iza_sc_FrameworkDensity = 13.577949

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4

#MMJT_TO_anneal_parms 10 8.750643480 1.599030962 0.273436202 0.409565737 0.240618923 0.285747655 0.273759902 0.085924730 0.408100893 0.093783658 4.766431986
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 42 0
# 0 45 0

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155-2_1_112 Dupes Run TOTOPOL

CIF file