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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_575_bgbmin.cif
# energy = 3.002698
#FD = 32.04 T-atoms/1000 Angstroms^3

_cell_length_a           17.9851
_cell_length_b           17.9851
_cell_length_c           17.9851
_cell_angle_alpha        7.7745
_cell_angle_beta         7.7745
_cell_angle_gamma        7.7745
_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 0.38070 0.59302 0.35425
O O_11_1 0.60917 0.98469 0.01171
O O_11_2 0.57353 0.50000 0.42647
O O_11_3 0.50000 0.79429 0.20571

_iza_sc_Energy_eV_TO2 = 3.002698

_iza_sc_FrameworkDensity = 32.037096

_iza_sc_avgTD10 = 1300.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 48 79 119 164 218 283 351 429 514 608 710 816

loop_
_iza_sc_VertexSymbols
4.8.4.8.6.8_{2}

#MMJT_TO_anneal_parms 10 17.985130171 0.135691098 0.380698567 0.593023454 0.354251409 0.609172208 0.984686044 0.011713408 0.426467497 0.205705370 3.002698237
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 17 0
# 0 50 0
# 0 62 0

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155-2_1_575 Dupes Run TOTOPOL

CIF file