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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_649_bgbmin.cif
# energy = 1.904613
#FD = 30.70 T-atoms/1000 Angstroms^3

_cell_length_a           6.1467
_cell_length_b           6.1467
_cell_length_c           6.1467
_cell_angle_alpha        69.0706
_cell_angle_beta         69.0706
_cell_angle_gamma        69.0706
_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 0.78859 0.23876 0.21141
O O_11_1 0.01968 0.69984 0.00000
O O_11_2 0.33345 0.66655 0.00000
O O_11_3 0.70474 0.50000 0.29526

_iza_sc_Energy_eV_TO2 = 1.904613

_iza_sc_FrameworkDensity = 30.697127

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 56 81 121 158 210 259 323 384 460 533 621

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.10_{6}.4.10_{6}

#MMJT_TO_anneal_parms 10 6.146712026 1.205510103 0.788588767 0.238755629 0.211411142 0.019676350 0.699835641 0.000000062 0.666547893 0.295262534 1.904613060
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 19 0
# 0 40 0
# 0 42 0

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155-2_1_649 Dupes Run TOTOPOL

CIF file