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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_47060_bgbmin.cif
# energy = 0.211579
#FD = 22.33 T-atoms/1000 Angstroms^3

_cell_length_a           11.5078
_cell_length_b           11.5078
_cell_length_c           5.4095
_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 0.11888 0.19231 0.26313
O O_11_1 0.00000 0.27510 0.25000
O O_11_2 0.11885 0.11182 0.01873
O O_12_1 0.24995 0.24954 0.25759
Si Si2 0.38087 0.30705 0.25037
O O_22_1 0.50000 0.22420 0.25000
O O_22_2 0.38430 0.38408 0.49974

_iza_sc_Energy_eV_TO2 = 0.211579

_iza_sc_FrameworkDensity = 22.334731

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 19 11.507756620 5.409509821 0.118884397 0.192307615 0.263133033 0.380865076 0.307050353 0.250365251 0.275103384 0.118846545 0.111817174 0.018727895 0.249953028 0.249536977 0.257591718 0.224196335 0.384296485 0.384075891 0.499742693 0.211579316
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 13 0
# 0 25 0
# 0 0 1
# 1 14 1
# 1 25 1

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112_2_47060 Dupes Run TOTOPOL

CIF file