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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_249097_bgbmin.cif
# energy = 0.709493
#FD = 27.94 T-atoms/1000 Angstroms^3

_cell_length_a           10.4829
_cell_length_b           4.5148
_cell_length_c           15.8743
_cell_angle_alpha        90.0000
_cell_angle_beta         157.5936
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14199 0.22170 0.16299
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 -0.11472 0.33166 0.08067
O O_12_2 0.56654 0.99071 0.62233
O O_12_3 0.64155 0.47840 0.72852
Si Si2 0.37000 0.29984 0.49994
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.709493

_iza_sc_FrameworkDensity = 27.935285

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 10.482931976 4.514791018 15.874254050 2.750526943 0.141993241 0.221695629 0.162990510 0.370004747 0.299843756 0.499936015 -0.114717897 0.331663436 0.080673378 0.566544141 0.990713998 0.622326463 0.641554307 0.478402380 0.728520448 0.709492903
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 3 1
# 0 16 1
# 0 18 1
# 1 18 1

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13_2_249097 Dupes Run TOTOPOL

CIF file