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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_350_bgbmin.cif
# energy = 4.704887
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.1771
_cell_length_b           7.1771
_cell_length_c           7.1771
_cell_angle_alpha        97.2459
_cell_angle_beta         97.2459
_cell_angle_gamma        97.2459
_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 0.62700 0.29405 0.25000
O O_11_1 1.09454 0.40546 0.25000
O O_11_2 1.11255 0.75000 0.38745
O O_11_3 0.69056 0.55798 0.25000

_iza_sc_Energy_eV_TO2 = 4.704887

_iza_sc_FrameworkDensity = 33.333223

_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 7.177059505 1.697260816 0.627002234 0.294049606 0.250000835 0.405460841 0.387445055 0.690559937 0.557976374 0.250003214 4.704887144
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 23 0
# 0 40 0
# 0 62 0

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167-2_1_350 Dupes Run TOTOPOL

CIF file