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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_764_bgbmin.cif
# energy = 3.286946
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.1218
_cell_length_b           7.1218
_cell_length_c           7.1218
_cell_angle_alpha        87.2432
_cell_angle_beta         87.2432
_cell_angle_gamma        87.2432
_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 0.92449 0.72380 0.37899
O O_11_1 0.90060 0.75000 0.59940
O O_11_2 0.75000 0.75000 0.25000
O O_11_3 0.84527 0.47921 0.38871

_iza_sc_Energy_eV_TO2 = 3.286946

_iza_sc_FrameworkDensity = 33.333331

_iza_sc_avgTD10 = 1446.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 74 118 176 247 330 425 532 651 782 925 1080

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{28}

#MMJT_TO_anneal_parms 10 7.121782542 1.522680708 0.924493400 0.723800888 0.378985516 0.599395483 0.749999535 0.845268039 0.479211881 0.388711636 3.286946481
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 29 0
# 0 34 0
# 0 62 0

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167-2_1_764 Dupes Run TOTOPOL

CIF file