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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_24_bgbmin.cif
# energy = 3.409338
#FD = 134.79 T-atoms/1000 Angstroms^3

_cell_length_a           11.6431
_cell_length_b           11.6431
_cell_length_c           11.6431
_cell_angle_alpha        5.9327
_cell_angle_beta         5.9327
_cell_angle_gamma        5.9327
_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 0.86903 0.49647 0.49598
O O_11_1 0.83976 0.38221 0.33789
O O_11_2 0.97955 0.52045 0.25000
O O_11_3 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 3.409338

_iza_sc_FrameworkDensity = 134.786762

_iza_sc_avgTD10 = 1076.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 68 103 137 177 230 282 339 410 484 549 633

loop_
_iza_sc_VertexSymbols
4.7_{3}.4.7_{4}.7_{2}.7_{5}

#MMJT_TO_anneal_parms 9 11.643083077 0.103544562 0.869033713 0.496474116 0.495984118 0.839764313 0.382211473 0.337893073 0.520447554 3.409337529
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 8 0
# 0 35 0
# 0 49 0

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167-2_1_24 Dupes Run TOTOPOL

CIF file