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CIF file

# This CIF file was created by TO_anneal version 1.007

data_50-2_1_22_bgbmin.cif
# energy = 1.607876
#FD = 25.77 T-atoms/1000 Angstroms^3

_cell_length_a           8.5819
_cell_length_b           7.4237
_cell_length_c           4.8735
_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 0.07850 0.34957 0.23227
O O_11_1 0.25000 0.25000 0.24034
O O_11_2 0.00000 0.25000 0.00000
O O_11_3 0.00000 0.25000 0.50000
O O_11_4 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 1.607876

_iza_sc_FrameworkDensity = 25.766156

_iza_sc_avgTD10 = 1201.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 69 110 151 198 261 336 403 478 573 676 770

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}

#MMJT_TO_anneal_parms 9 8.581862536 7.423723847 4.873455308 0.078496868 0.349568097 0.232268033 0.240336042 0.000000181 0.000000002 1.607875905
# Graph Descriptor
# 50-2
# 1
# 0 
# 4
# 0 3 0
# 0 11 0
# 0 12 0
# 0 17 0

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50-2_1_22 Dupes Run TOTOPOL

CIF file