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CIF file

# This CIF file was created by TO_anneal version 1.007

data_50-2_1_18_bgbmin.cif
# energy = 1.367190
#FD = 31.46 T-atoms/1000 Angstroms^3

_cell_length_a           7.2674
_cell_length_b           7.2786
_cell_length_c           4.8070
_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 0.14262 0.45232 0.23172
O O_11_1 0.25000 0.25000 0.24797
O O_11_2 0.25000 0.58081 0.00000
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 = 1.367190

_iza_sc_FrameworkDensity = 31.461839

_iza_sc_avgTD10 = 1482.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 84 136 188 247 324 416 501 594 710 838 956

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 8 7.267415719 7.278647386 4.807011844 0.142624285 0.452321789 0.231722482 0.247970593 0.580808969 1.367189844
# Graph Descriptor
# 50-2
# 1
# 0 
# 4
# 0 3 0
# 0 5 0
# 0 17 0
# 0 18 0

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50-2_1_18 Dupes Run TOTOPOL

CIF file