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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_1677_bgbmin.cif
# energy = 3.443850
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.9898
_cell_length_b           8.9898
_cell_length_c           5.1437
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35882 0.00000 0.30893
O O_11_1 0.34967 0.00000 1.00000
O O_11_2 0.21419 0.00000 0.50000
O O_11_3 0.43374 0.21687 0.83333
O O_11_4 0.56999 0.13998 0.50000

_iza_sc_Energy_eV_TO2 = 3.443850

_iza_sc_FrameworkDensity = 33.333332

_iza_sc_avgTD10 = 1052.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611

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

#MMJT_TO_anneal_parms 9 8.989764691 5.143695288 0.358819667 0.000000891 0.308928678 0.349669292 0.214185685 0.216871004 0.139979901 3.443849868
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 23 0
# 0 24 0
# 0 28 0
# 0 36 0

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181a_1_1677 Dupes Run TOTOPOL

CIF file