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CIF file

# This CIF file was created by TO_anneal version 1.007

data_50-2_1_76_bgbmin.cif
# energy = 1.757279
#FD = 26.97 T-atoms/1000 Angstroms^3

_cell_length_a           9.3434
_cell_length_b           8.7897
_cell_length_c           3.6116
_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 0.10715 0.40761 0.24972
O O_11_1 0.25000 0.45401 0.00000
O O_11_2 0.09401 0.25000 0.50000
O O_11_3 0.00000 0.00000 0.00000
O O_11_4 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 1.757279

_iza_sc_FrameworkDensity = 26.972087

_iza_sc_avgTD10 = 1471.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 56 90 134 188 249 316 391 474 570 670 771 892

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.8_{6}

#MMJT_TO_anneal_parms 8 9.343407637 8.789707000 3.611567474 0.107151195 0.407611882 0.249723329 0.454011392 0.094009704 1.757279428
# Graph Descriptor
# 50-2
# 1
# 0 
# 4
# 0 5 0
# 0 12 0
# 0 17 0
# 0 18 0

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50-2_1_76 Dupes Run TOTOPOL

CIF file