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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_8059_bgbmin.cif
# energy = 0.405113
#FD = 24.10 T-atoms/1000 Angstroms^3

_cell_length_a           6.2459
_cell_length_b           6.2459
_cell_length_c           17.0188
_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 0.13879 0.16554 0.05792
O O_11_1 0.00000 0.00000 0.10790
O O_11_2 0.29054 0.02639 0.00000
O O_12_1 0.26356 0.30841 0.12118
Si Si2 0.25219 0.27188 0.21711
O O_22_1 0.00000 0.19870 0.25000
O O_22_2 0.50000 0.19568 0.25000
O O_22_3 0.25360 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.405113

_iza_sc_FrameworkDensity = 24.098994

_iza_sc_avgTD10 = 1097.500

loop_
_iza_sc_CoordinationSequence
1 4 6 16 37 64 85 137 174 245 290 391 453 539 623 741 
1 4 10 20 37 63 103 140 186 250 322 383 465 560 658 741

loop_
_iza_sc_VertexSymbols
3.8.3.10_{4}.3.10_{4}
4.8.4.10_{4}.10_{2}.10_{4}

#MMJT_TO_anneal_parms 18 6.245907505 17.018840417 0.138794628 0.165538926 0.057917484 0.252186566 0.271884338 0.217111884 0.107900224 0.290544257 0.026387868 0.000000000 0.263555839 0.308411279 0.121175946 0.198703689 0.195676429 0.253599697 0.405112579
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 1 0
# 0 5 0
# 0 0 1
# 1 13 1
# 1 14 1
# 1 16 1

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112_2_8059 Dupes Run TOTOPOL

CIF file