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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_24425_bgbmin.cif
# energy = 0.718839
#FD = 25.92 T-atoms/1000 Angstroms^3

_cell_length_a           14.5602
_cell_length_b           9.5039
_cell_length_c           6.4476
_cell_angle_alpha        90.0000
_cell_angle_beta         43.7794
_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 0.09167 0.24869 0.01328
O O_11_1 0.00000 0.14891 1.00000
O O_12_1 0.24801 0.24896 0.69959
O O_12_2 0.39101 0.24998 0.76836
O O_12_3 0.49998 0.11962 0.78109
Si Si2 0.36884 0.15274 0.59653
O O_22_1 0.31149 0.00000 0.75915

_iza_sc_Energy_eV_TO2 = 0.718839

_iza_sc_FrameworkDensity = 25.919004

_iza_sc_avgTD10 = 874.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 38 58 80 112 144 180 226 270 320 380 436 500 
1 4 10 22 38 56 82 112 142 182 226 268 322 380 434 502

loop_
_iza_sc_VertexSymbols
4.6.4.6.8_{2}.10_{10}
4.6_{2}.4.8.6.6_{2}

#MMJT_TO_anneal_parms 22 14.560198925 9.503888738 6.447632851 0.764093954 0.091667879 0.248692093 0.013277370 0.368840583 0.152743686 0.596531027 0.148909476 0.248014318 0.248961917 0.699590649 0.391011198 0.249979365 0.768358174 0.499979809 0.119620622 0.781086468 0.311492839 0.759149292 0.718838763
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 3 0
# 0 2 1
# 0 16 1
# 0 24 1
# 1 18 1

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12_2_24425 Dupes Run TOTOPOL

CIF file