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CIF file

# This CIF file was created by TO_anneal version 1.007

data_50-2_1_55_bgbmin.cif
# energy = 1.133288
#FD = 23.39 T-atoms/1000 Angstroms^3

_cell_length_a           9.7992
_cell_length_b           8.8463
_cell_length_c           3.9449
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a n'
_symmetry_Int_Tables_number 50
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10002 0.37044 0.17064
O O_11_1 0.25000 0.39024 0.00000
O O_11_2 0.01098 0.25000 0.00000
O O_11_3 0.08759 0.25000 0.50000
O O_11_4 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 1.133288

_iza_sc_FrameworkDensity = 23.393623

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 71 108 153 203 258 321 388 468 552 637 736

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

#MMJT_TO_anneal_parms 9 9.799228600 8.846253190 3.944947676 0.100022047 0.370435235 0.170636749 0.390242559 0.010975537 0.087594411 1.133288295
# Graph Descriptor
# 50-2
# 1
# 0 
# 4
# 0 5 0
# 0 11 0
# 0 12 0
# 0 17 0

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50-2_1_55 Dupes Run TOTOPOL

CIF file