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CIF file

# This CIF file was created by TO_anneal version 1.007

data_1_1_3_bgbmin.cif
# energy = 0.200267
#FD = 25.03 T-atoms/1000 Angstroms^3

_cell_length_a           5.1964
_cell_length_b           6.3483
_cell_length_c           2.7769
_cell_angle_alpha        67.8362
_cell_angle_beta         85.7847
_cell_angle_gamma        141.8479
_symmetry_space_group_name_H-M  'P 1'
_symmetry_Int_Tables_number 1

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.00000 0.00000
O O_11_1 0.17010 0.00002 0.47659
O O_11_2 0.32996 0.50002 0.52336

_iza_sc_Energy_eV_TO2 = 0.200267

_iza_sc_FrameworkDensity = 25.025744

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

#MMJT_TO_anneal_parms 12 5.196401909 6.348349516 2.776858871 1.183964849 1.497224874 2.475712583 0.170095352 0.000021200 0.476586070 0.329960456 0.500023551 0.523364185 0.200266642
# Graph Descriptor
# 1
# 1
# 0 
# 2
# 0 1 0
# 0 14 0

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1_1_3 Dupes Run TOTOPOL

CIF file