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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_183_bgbmin.cif
# energy = 4.613303
#FD = 31.10 T-atoms/1000 Angstroms^3

_cell_length_a           9.4077
_cell_length_b           9.4077
_cell_length_c           5.0342
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.54653 0.09585 0.50710
O O_11_1 0.37520 0.00201 0.75923
O O_11_2 0.50000 0.00000 0.25000
O O_11_3 0.54960 0.27480 0.41667

_iza_sc_Energy_eV_TO2 = 4.613303

_iza_sc_FrameworkDensity = 31.099164

_iza_sc_avgTD10 = 1071.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 57 87 128 187 242 298 383 484 562 648 786

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{7}

#MMJT_TO_anneal_parms 10 9.407743716 5.034205506 0.546529257 0.095845473 0.507101010 0.375198741 0.002012708 0.759229229 0.000000273 0.274800542 4.613303239
# Graph Descriptor
# 179
# 1
# 0 
# 3
# 0 13 0
# 0 32 0
# 0 34 0

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179a_1_183 Dupes Run TOTOPOL

CIF file