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CIF file

# This CIF file was created by TO_anneal version 1.007

data_1_1_7_bgbmin.cif
# energy = 0.200263
#FD = 29.27 T-atoms/1000 Angstroms^3

_cell_length_a           9.6566
_cell_length_b           5.2212
_cell_length_c           4.4313
_cell_angle_alpha        147.8673
_cell_angle_beta         23.9936
_cell_angle_gamma        157.9076
_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 0.00375 0.50283 0.69428
O O_11_2 0.49649 0.49751 0.30566

_iza_sc_Energy_eV_TO2 = 0.200263

_iza_sc_FrameworkDensity = 29.265987

_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 9.656624721 5.221174987 4.431335550 2.580770790 0.418767188 2.756007209 0.003745906 0.502828305 0.694280840 0.496486957 0.497509638 0.305657551 0.200262726
# Graph Descriptor
# 1
# 1
# 0 
# 2
# 0 4 0
# 0 14 0

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1_1_7 Dupes Run TOTOPOL

CIF file