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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_9_bgbmin.cif
# energy = 3.427254
#FD = 25.42 T-atoms/1000 Angstroms^3

_cell_length_a           7.8716
_cell_length_b           7.8716
_cell_length_c           7.8716
_cell_angle_alpha        81.2015
_cell_angle_beta         81.2015
_cell_angle_gamma        81.2015
_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 0.82128 0.63554 0.58851
O O_11_1 0.53021 0.31685 0.29167
O O_11_2 1.12381 0.37619 0.25000
O O_11_3 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 3.427254

_iza_sc_FrameworkDensity = 25.417816

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 56 81 121 158 210 259 323 384 460 533 621

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.10_{6}.4.10_{6}

#MMJT_TO_anneal_parms 9 7.871550118 1.417233619 0.821276426 0.635536215 0.588511605 0.530211417 0.316853179 0.291668894 0.376187950 3.427254174
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 7 0
# 0 43 0
# 0 49 0

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167-2_1_9 Dupes Run TOTOPOL

CIF file