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CIF file

# This CIF file was created by TO_anneal version 1.007

data_1_1_6_bgbmin.cif
# energy = 0.200352
#FD = 27.01 T-atoms/1000 Angstroms^3

_cell_length_a           3.9276
_cell_length_b           4.8027
_cell_length_c           5.5780
_cell_angle_alpha        150.1474
_cell_angle_beta         111.7167
_cell_angle_gamma        88.8041
_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 0.00563 0.31809 0.50164
O O_11_2 0.49462 0.68224 0.49869

_iza_sc_Energy_eV_TO2 = 0.200352

_iza_sc_FrameworkDensity = 27.008543

_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 3.927626831 4.802725431 5.578029604 2.620565834 1.949824231 1.549924672 0.005632158 0.318086973 0.501639321 0.494618701 0.682240422 0.498686096 0.200352456
# Graph Descriptor
# 1
# 1
# 0 
# 2
# 0 4 0
# 0 13 0

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1_1_6 Dupes Run TOTOPOL

CIF file