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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_283_bgbmin.cif
# energy = 0.592423
#FD = 32.70 T-atoms/1000 Angstroms^3

_cell_length_a           9.4507
_cell_length_b           9.4507
_cell_length_c           9.4507
_cell_angle_alpha        117.0897
_cell_angle_beta         117.0897
_cell_angle_gamma        117.0897
_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 0.62769 0.56152 0.26095
O O_11_1 1.02796 0.47204 0.25000
O O_11_2 0.75692 0.74308 0.25000
O O_11_3 0.88939 0.67490 0.61041

_iza_sc_Energy_eV_TO2 = 0.592423

_iza_sc_FrameworkDensity = 32.700362

_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 9.450697650 2.043600016 0.627686102 0.561523961 0.260954205 0.472043985 0.743081366 0.889387237 0.674898802 0.610406452 0.592423209
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 23 0
# 0 34 0
# 0 65 0

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167-2_1_283 Dupes Run TOTOPOL

CIF file