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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_37674_bgbmin.cif
# energy = 0.429269
#FD = 28.10 T-atoms/1000 Angstroms^3

_cell_length_a           5.5104
_cell_length_b           11.3127
_cell_length_c           6.9954
_cell_angle_alpha        90.0000
_cell_angle_beta         101.6474
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07501 0.25000 0.71942
O O_11_1 0.00000 0.19589 0.50000
O O_11_2 0.34790 0.22089 0.83105
O O_12_1 0.34831 0.11141 0.29162
Si Si2 0.29114 0.00000 0.14048
O O_22_1 0.00000 0.00000 1.00000
O O_22_2 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.429269

_iza_sc_FrameworkDensity = 28.096678

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533 
1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 16 5.510388734 11.312721340 6.995407174 1.774081291 0.075007228 0.249999706 0.719422433 0.291144687 0.140478734 0.195886389 0.347904307 0.220892144 0.831048732 0.348314964 0.111407956 0.291618011 0.429269007
# Graph Descriptor
# 12
# 2
# 0 16 
# 5
# 0 4 0
# 0 21 0
# 0 16 1
# 1 3 1
# 1 6 1

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12_2_37674 Dupes Run TOTOPOL

CIF file