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CIF file

# This CIF file was created by TO_anneal version 1.007

data_148-2_1_113_bgbmin.cif
# energy = 2.617130
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.8041
_cell_length_b           5.8041
_cell_length_c           5.8041
_cell_angle_alpha        102.1846
_cell_angle_beta         102.1846
_cell_angle_gamma        102.1846
_symmetry_space_group_name_H-M  'R -3'
_symmetry_Int_Tables_number 148
_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 0.65219 0.79158 0.04434
O O_11_1 0.17038 0.31252 0.09281
O O_11_2 0.50000 0.50000 0.00000
O O_11_3 1.00000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 2.617130

_iza_sc_FrameworkDensity = 33.332892

_iza_sc_avgTD10 = 1363.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 46 82 120 176 230 302 366 462 536 656 736 884

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 8 5.804054534 1.783457378 0.652190727 0.791581861 0.044339859 0.170380275 0.312517352 0.092811648 2.617129695
# Graph Descriptor
# 148-2
# 1
# 0 
# 3
# 0 16 0
# 0 37 0
# 0 39 0

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148-2_1_113 Dupes Run TOTOPOL

CIF file