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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_14_bgbmin.cif
# energy = 1.493498
#FD = 23.10 T-atoms/1000 Angstroms^3

_cell_length_a           10.0317
_cell_length_b           10.0317
_cell_length_c           10.0317
_cell_angle_alpha        115.8329
_cell_angle_beta         115.8329
_cell_angle_gamma        115.8329
_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 0.82245 0.64458 0.17755
O O_11_1 0.57228 0.27067 0.05608
O O_11_2 0.56883 0.43117 0.00000
O O_11_3 0.81155 0.81155 0.18782

_iza_sc_Energy_eV_TO2 = 1.493498

_iza_sc_FrameworkDensity = 23.095523

_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 11 10.031661652 2.021666109 0.822447875 0.644584185 0.177551239 0.572283643 0.270672603 0.056077317 0.431170661 0.811554180 0.187819617 1.493498151
# Graph Descriptor
# 166-2
# 1
# 0 
# 3
# 0 10 0
# 0 34 0
# 0 79 0

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166-2_1_14 Dupes Run TOTOPOL

CIF file