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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_250_bgbmin.cif
# energy = 2.014383
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.4570
_cell_length_b           9.4570
_cell_length_c           4.6480
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32823 0.02179 0.87878
O O_11_1 0.33948 0.16431 0.00415
O O_11_2 0.25175 0.00000 0.50000
O O_11_3 0.52712 0.05424 0.75000

_iza_sc_Energy_eV_TO2 = 2.014383

_iza_sc_FrameworkDensity = 33.332886

_iza_sc_avgTD10 = 1163.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.7_{3}.7.10_{15}

#MMJT_TO_anneal_parms 10 9.457020023 4.648031730 0.328226770 0.021791813 0.878783396 0.339484018 0.164309770 0.004151065 0.251746603 0.054241475 2.014382778
# Graph Descriptor
# 178
# 1
# 0 
# 3
# 0 16 0
# 0 22 0
# 0 33 0

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178a_1_250 Dupes Run TOTOPOL

CIF file