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CIF file

# This CIF file was created by TO_anneal version 1.007

data_11_1_19_bgbmin.cif
# energy = 0.130058
#FD = 22.31 T-atoms/1000 Angstroms^3

_cell_length_a           6.7489
_cell_length_b           5.2175
_cell_length_c           8.2824
_cell_angle_alpha        90.0000
_cell_angle_beta         162.1006
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.69640 0.25000 0.84940
O O_11_1 0.91581 0.25000 0.21019
O O_11_2 1.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.130058

_iza_sc_FrameworkDensity = 22.312741

_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 8 6.748907775 5.217491981 8.282363532 2.829189921 0.696402661 0.849404320 0.915814144 0.210192044 0.130057652
# Graph Descriptor
# 11
# 1
# 10 
# 2
# 0 4 0
# 0 17 0

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11_1_19 Dupes Run TOTOPOL

CIF file