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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_573_bgbmin.cif
# energy = 0.020154
#FD = 722.32 T-atoms/1000 Angstroms^3

_cell_length_a           16.7218
_cell_length_b           16.7218
_cell_length_c           16.7218
_cell_angle_alpha        3.6718
_cell_angle_beta         3.6718
_cell_angle_gamma        3.6718
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 0.98674 0.47509 0.44853
O O_11_1 1.05824 0.75000 0.44176
O O_11_2 0.83894 0.66106 0.25000
O O_11_3 0.64230 0.42661 0.31393

_iza_sc_Energy_eV_TO2 = 0.020154

_iza_sc_FrameworkDensity = 722.316932

_iza_sc_avgTD10 = 1446.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 74 118 176 247 330 425 532 651 782 925 1080

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{28}

#MMJT_TO_anneal_parms 10 16.721758242 0.064085755 0.986737206 0.475093055 0.448526634 0.441758534 0.661056242 0.642296345 0.426609740 0.313927389 0.020153627
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 27 0
# 0 35 0
# 0 67 0

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167-2_1_573 Dupes Run TOTOPOL

CIF file