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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_758_bgbmin.cif
# energy = 4.816496
#FD = 49.73 T-atoms/1000 Angstroms^3

_cell_length_a           9.7519
_cell_length_b           9.7519
_cell_length_c           9.7519
_cell_angle_alpha        19.8793
_cell_angle_beta         19.8793
_cell_angle_gamma        19.8793
_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 1.01898 0.71547 0.42893
O O_11_1 1.14063 0.75000 0.35937
O O_11_2 0.79250 0.70750 0.25000
O O_11_3 0.98814 0.51186 0.25000
O O_11_4 1.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 4.816496

_iza_sc_FrameworkDensity = 49.734456

_iza_sc_avgTD10 = 813.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 32 51 76 103 134 171 212 255 304 358 414 473

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.6

#MMJT_TO_anneal_parms 8 9.751850183 0.346959823 1.018981231 0.715471486 0.428931655 0.359372974 0.707495059 0.511859752 4.816496134
# Graph Descriptor
# 167-2
# 1
# 0 
# 4
# 0 29 0
# 0 34 0
# 0 47 0
# 0 49 0

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167-2_1_758 Dupes Run TOTOPOL

CIF file