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CIF file

# This CIF file was created by TO_anneal version 1.006

data_112_2_25151_bgbmin.cif
# energy = 0.508841
#FD = 20.01 T-atoms/1000 Angstroms^3

_cell_length_a           6.9356
_cell_length_b           6.9356
_cell_length_c           16.6269
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.27366 0.03343
O O_11_1 0.00000 0.50000 0.00863
O O_11_2 0.19019 0.13723 0.03872
O O_12_1 0.16156 0.25223 0.39121
Si Si2 0.13665 0.34696 0.30209
O O_22_1 0.00000 0.50000 0.33534
O O_22_2 0.00000 0.20801 0.25000
O O_22_3 0.28065 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.508841

_iza_sc_FrameworkDensity = 20.005394

_iza_sc_avgTD10 = 807.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 55 83 106 136 187 225 265 317 375 445 496 
1 4 5 11 27 52 65 90 152 171 178 268 345 333 390 514

loop_
_iza_sc_VertexSymbols
4.4.8.10_{2}.8.10_{2}
3.4.3.10_{4}.3.12_{2}

#MMJT_TO_anneal_parms 18 6.935552347 16.626880157 0.000000284 0.273661815 0.033428877 0.136653364 0.346962452 0.302086494 0.008626788 0.190190190 0.137231691 0.038719686 0.161556644 0.252230986 0.391210481 0.335343742 0.208009006 0.280650453 0.508841063
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 2 0
# 0 5 0
# 0 13 1
# 1 2 1
# 1 13 1
# 1 16 1

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112_2_25151 Dupes Run TOTOPOL

CIF file