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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_36_bgbmin.cif
# energy = 0.932384
#FD = 29.94 T-atoms/1000 Angstroms^3

_cell_length_a           8.5619
_cell_length_b           8.5619
_cell_length_c           8.5619
_cell_angle_alpha        113.2803
_cell_angle_beta         113.2803
_cell_angle_gamma        113.2803
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_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 0.44750 0.22323 0.01663
O O_11_1 0.82029 0.17971 0.00000
O O_11_2 0.58575 0.41425 0.00000
O O_11_3 0.91489 0.50000 0.08511
O O_11_4 0.54231 0.25222 0.25222

_iza_sc_Energy_eV_TO2 = 0.932384

_iza_sc_FrameworkDensity = 29.935333

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 10 8.561941232 1.977113838 0.447498556 0.223228450 0.016625968 0.179709516 0.414253144 0.085109372 0.542309963 0.252222508 0.932384436
# Graph Descriptor
# 166-2
# 1
# 0 
# 4
# 0 23 0
# 0 34 0
# 0 40 0
# 0 85 0

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166-2_1_36 Dupes Run TOTOPOL

CIF file