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CIF file

# This CIF file was created by TO_anneal version 1.007

data_50_1_12_bgbmin.cif
# energy = 0.654503
#FD = 29.66 T-atoms/1000 Angstroms^3

_cell_length_a           8.6938
_cell_length_b           8.2909
_cell_length_c           3.7415
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P b a n:1'
_symmetry_Int_Tables_number 50

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12310 0.17357 0.21455
O O_11_1 0.50000 0.20886 0.00000
O O_11_2 0.50000 0.35752 0.50000
O O_11_3 0.33082 0.50000 0.00000
O O_11_4 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.654503

_iza_sc_FrameworkDensity = 29.664271

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 9 8.693813284 8.290898548 3.741488378 0.123103763 0.173569072 0.214554096 0.208864443 0.357523286 0.330818135 0.654502731
# Graph Descriptor
# 50
# 1
# 0 
# 4
# 0 5 0
# 0 6 0
# 0 9 0
# 0 14 0

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50_1_12 Dupes Run TOTOPOL

CIF file