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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_997_bgbmin.cif
# energy = 3.060905
#FD = 28.74 T-atoms/1000 Angstroms^3

_cell_length_a           10.3056
_cell_length_b           10.3056
_cell_length_c           4.5395
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48213 0.15371 0.30792
O O_11_1 0.50000 0.00000 0.25503
O O_11_2 0.60742 0.21484 1.00000
O O_11_3 0.34667 0.17334 0.16667
O O_11_4 0.44463 0.22232 0.66667

_iza_sc_Energy_eV_TO2 = 3.060905

_iza_sc_FrameworkDensity = 28.740610

_iza_sc_avgTD10 = 1410.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 76 115 168 248 323 395 505 638 746 855 1025

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 9 10.305617267 4.539485357 0.482129763 0.153713605 0.307919220 0.255031896 0.214840809 0.173336030 0.222317053 3.060905224
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 14 0
# 0 35 0
# 0 38 0
# 0 39 0

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180a_1_997 Dupes Run TOTOPOL

CIF file