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CIF file

# This CIF file was created by TO_anneal version 1.007

data_11_1_2_bgbmin.cif
# energy = 0.096076
#FD = 18.90 T-atoms/1000 Angstroms^3

_cell_length_a           7.5255
_cell_length_b           10.1528
_cell_length_c           8.1424
_cell_angle_alpha        90.0000
_cell_angle_beta         160.1078
_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 0.31263 0.10101 0.47868
O O_11_1 0.68553 0.07902 0.96424
O O_11_2 0.50000 0.00000 0.50000
O O_11_3 0.40016 0.25000 0.48865

_iza_sc_Energy_eV_TO2 = 0.096076

_iza_sc_FrameworkDensity = 18.896699

_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 7.525525216 10.152815708 8.142365166 2.794408227 0.312628010 0.101005044 0.478683044 0.685529720 0.079019483 0.964244587 0.400162576 0.488650157 0.096075810
# Graph Descriptor
# 11
# 1
# 0 
# 3
# 0 4 0
# 0 13 0
# 0 18 0

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11_1_2 Dupes Run TOTOPOL

CIF file