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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_89_bgbmin.cif
# energy = 3.041665
#FD = 1.94 T-atoms/1000 Angstroms^3

_cell_length_a           26.1799
_cell_length_b           26.1799
_cell_length_c           26.1799
_cell_angle_alpha        119.5594
_cell_angle_beta         119.5594
_cell_angle_gamma        119.5594
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_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 0.34036 0.29994 0.26997
O O_11_1 0.24083 0.26904 0.20498
O O_11_2 0.95155 0.04845 0.00000
O O_11_3 0.50000 0.53202 0.46798

_iza_sc_Energy_eV_TO2 = 3.041665

_iza_sc_FrameworkDensity = 1.937991

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4

#MMJT_TO_anneal_parms 10 26.179892089 2.086704436 0.340357205 0.299942330 0.269971655 0.240830858 0.269040723 0.204983949 0.048452594 0.467981955 3.041664836
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 33 0
# 0 50 0

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155-2_1_89 Dupes Run TOTOPOL

CIF file