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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_592_bgbmin.cif
# energy = 1.901549
#FD = 17.67 T-atoms/1000 Angstroms^3

_cell_length_a           25.1365
_cell_length_b           25.1365
_cell_length_c           25.1365
_cell_angle_alpha        19.7634
_cell_angle_beta         19.7634
_cell_angle_gamma        19.7634
_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 0.98061 0.70663 0.42902
O O_11_1 1.21236 0.75000 0.28764
O O_11_2 0.79789 0.75000 0.70211
O O_11_3 0.95165 0.45919 0.28598

_iza_sc_Energy_eV_TO2 = 1.901549

_iza_sc_FrameworkDensity = 17.672649

_iza_sc_avgTD10 = 1333.000

loop_
_iza_sc_CoordinationSequence
1 4 12 29 58 88 124 169 222 280 346 419 500 586 680 781

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.8_{4}

#MMJT_TO_anneal_parms 10 25.136475631 0.344935831 0.980606770 0.706634627 0.429019849 0.287635475 0.702107956 0.951645880 0.459194905 0.285977466 1.901548764
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 27 0
# 0 38 0
# 0 55 0

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167-2_1_592 Dupes Run TOTOPOL

CIF file