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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1612_bgbmin.cif
# energy = 0.069502
#FD = 19.36 T-atoms/1000 Angstroms^3

_cell_length_a           7.4486
_cell_length_b           5.2577
_cell_length_c           5.2763
_cell_angle_alpha        90.0000
_cell_angle_beta         89.9994
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12522 0.00000 0.25000
O O_11_1 0.00000 0.00000 1.00000
O O_11_2 0.00000 0.00000 0.50000
O O_12_1 0.25000 0.25000 0.25000
Si Si2 0.37478 0.50000 0.25000
O O_22_1 0.50000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.069502

_iza_sc_FrameworkDensity = 19.358026

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 11 7.448639281 5.257686916 5.276273052 1.570786411 0.125218521 0.249999280 0.374779214 0.250001965 0.249998395 0.249998473 0.249995110 0.069501792
# Graph Descriptor
# 10
# 2
# 19 20 
# 5
# 0 3 0
# 0 4 0
# 0 0 1
# 1 6 1
# 1 7 1

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10_2_1612 Dupes Run TOTOPOL

CIF file