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CIF file

# This CIF file was created by TO_anneal version 1.007

data_1_1_2_bgbmin.cif
# energy = 0.200325
#FD = 25.43 T-atoms/1000 Angstroms^3

_cell_length_a           5.2985
_cell_length_b           6.0168
_cell_length_c           2.7767
_cell_angle_alpha        102.9025
_cell_angle_beta         105.7189
_cell_angle_gamma        139.9985
_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 0.17978 0.00695 0.59613
O O_11_2 0.31956 0.49236 0.40332

_iza_sc_Energy_eV_TO2 = 0.200325

_iza_sc_FrameworkDensity = 25.434394

_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 5.298541062 6.016757364 2.776736506 1.795987152 1.845143399 2.443434844 0.179780973 0.006953467 0.596132217 0.319559069 0.492358263 0.403317578 0.200325216
# Graph Descriptor
# 1
# 1
# 0 
# 2
# 0 1 0
# 0 13 0

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1_1_2 Dupes Run TOTOPOL

CIF file