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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_953_bgbmin.cif
# energy = 3.040904
#FD = 30.94 T-atoms/1000 Angstroms^3

_cell_length_a           9.3841
_cell_length_b           9.3841
_cell_length_c           9.3841
_cell_angle_alpha        116.5791
_cell_angle_beta         116.5791
_cell_angle_gamma        116.5791
_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 0.96944 0.96944 0.30882
O O_11_1 0.95365 0.75000 0.54635
O O_11_2 0.75000 0.75000 0.25000
O O_11_3 0.99474 0.25891 0.25000

_iza_sc_Energy_eV_TO2 = 3.040904

_iza_sc_FrameworkDensity = 30.940490

_iza_sc_avgTD10 = 1004.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 65 93 126 168 213 263 323 382 444 516 597

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{26}

#MMJT_TO_anneal_parms 10 9.384138271 2.034689018 0.969442647 0.969442604 0.308820539 0.546350025 0.749998693 0.994737252 0.258913773 0.250000674 3.040903846
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 30 0
# 0 34 0
# 0 65 0

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167-2_1_953 Dupes Run TOTOPOL

CIF file