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CIF file

# This CIF file was created by the TO_anneal program

data_92_2_6813p_bgbmin.cif
# energy = 0.758526
#FD = 31.48 T-atoms/1000 Angstroms^3

_cell_length_a         5.5590
_cell_length_b           5.5590
_cell_length_c           16.4474
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M   'P 41 21 2'
_symmetry_Int_Tables_number 92

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si0 0.09240 0.94308 0.09726
O O_01_1 0.36788, 1.00000, 0.07771
O O_01_2 0.04402, 0.89234, 0.19955
O O_01_3 0.02158, 0.70706, 0.03676
O O_01_4 0.01598, 1.21371, 0.06122
Si Si1 0.44415 0.12535 0.00000

_iza_sc_Energy_eV_TO2 = 0.758526

_iza_sc_FrameworkDensity = 31.479818

_iza_sc_avgTD10 = 1229.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 50 79 114 157 205 260 321 390 464 545 632 727 
1 4 11 26 49 79 115 157 206 260 322 390 465 545 633 727

loop_
_iza_sc_VertexSymbols
4.6_{2}.6_{2}.8_{4}.8_{2}.8_{4}
4.8_{6}.6.6.6.6_{3}
# Graph Descriptor
# 92
# 2
# 0 0 
# 4
# 0 1 1
# 0 9 1
# 0 13 1
# 0 14 1

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92_2_6813p Dupes Run TOTOPOL

CIF file