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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_607_bgbmin.cif
# energy = 4.200941
#FD = 47.10 T-atoms/1000 Angstroms^3

_cell_length_a           31.2967
_cell_length_b           31.2967
_cell_length_c           31.2967
_cell_angle_alpha        2.4559
_cell_angle_beta         2.4559
_cell_angle_gamma        2.4559
_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 0.54295 0.41423 0.39613
O O_11_1 1.24924 0.75000 0.25076
O O_11_2 0.79519 0.75000 0.70481
O O_11_3 0.69035 0.50596 0.49929

_iza_sc_Energy_eV_TO2 = 4.200941

_iza_sc_FrameworkDensity = 47.095754

_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 31.296680278 0.042863908 0.542945786 0.414230239 0.396125074 0.250755562 0.704813804 0.690350014 0.505955420 0.499285116 4.200941035
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 27 0
# 0 39 0
# 0 51 0

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167-2_1_607 Dupes Run TOTOPOL

CIF file