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CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_72866_bgbmin.cif
# energy = 0.428513
#FD = 20.16 T-atoms/1000 Angstroms^3

_cell_length_a           12.4903
_cell_length_b           12.4903
_cell_length_c           4.4048
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43246 0.34544 0.68612
O O_11_1 0.31249 0.31249 0.50000
O O_11_2 0.39760 0.39760 1.00000
O O_12_1 0.42738 0.21374 0.66631
O O_12_2 0.55870 0.11787 0.83360
Si Si2 0.43209 0.08695 0.64725
O O_22_1 0.39747 0.00000 0.33333
O O_22_2 0.31203 0.00000 0.83333

_iza_sc_Energy_eV_TO2 = 0.428513

_iza_sc_FrameworkDensity = 20.164067

_iza_sc_avgTD10 = 1041.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 64 97 133 175 219 272 332 393 458 529 612 
1 4 11 24 41 64 97 133 175 219 272 332 393 458 529 612

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8_{9}
4.6.6.6_{2}.6_{3}.8_{9}

#MMJT_TO_anneal_parms 18 12.490256680 4.404836199 0.432460137 0.345438932 0.686122248 0.432087854 0.086953947 0.647248110 0.312485199 0.397600180 0.427377008 0.213739908 0.666313555 0.558695332 0.117865443 0.833598305 0.397467095 0.312025032 0.428512799
# Graph Descriptor
# 152
# 2
# 0 0 
# 6
# 0 12 0
# 0 13 0
# 0 0 1
# 0 10 1
# 1 14 1
# 1 15 1

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152_2_72866 Dupes Run TOTOPOL

CIF file