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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_185_bgbmin.cif
# energy = 4.460146
#FD = 33.22 T-atoms/1000 Angstroms^3

_cell_length_a           5.9082
_cell_length_b           5.9082
_cell_length_c           5.9082
_cell_angle_alpha        104.9197
_cell_angle_beta         104.9197
_cell_angle_gamma        104.9197
_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 0.67686 0.89883 0.09416
O O_11_1 0.25106 0.60460 0.15659
O O_11_2 0.36143 0.63857 0.00000
O O_11_3 0.85708 0.14292 0.00000

_iza_sc_Energy_eV_TO2 = 4.460146

_iza_sc_FrameworkDensity = 33.219357

_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 5.908183470 1.831194164 0.676857942 0.898827987 0.094156286 0.251062725 0.604600038 0.156594812 0.638569420 0.142916106 4.460145660
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 10 0
# 0 44 0
# 0 54 0

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155-2_1_185 Dupes Run TOTOPOL

CIF file