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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_67_bgbmin.cif
# energy = 0.605541
#FD = 31.26 T-atoms/1000 Angstroms^3

_cell_length_a           5.7756
_cell_length_b           5.7756
_cell_length_c           5.7756
_cell_angle_alpha        87.0500
_cell_angle_beta         87.0500
_cell_angle_gamma        87.0500
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161
_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 0.77950 0.54278 0.19026
O O_11_1 0.85130 0.27092 0.27086
O O_11_2 0.60837 0.02636 0.00867

_iza_sc_Energy_eV_TO2 = 0.605541

_iza_sc_FrameworkDensity = 31.263509

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 11 5.775576926 1.519309770 0.779496186 0.542784925 0.190257634 0.851295243 0.270924849 0.270861906 0.608366400 0.026356341 0.008667317 0.605540549
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 38 0
# 0 48 0

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161-2_1_67 Dupes Run TOTOPOL

CIF file