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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_43736_bgbmin.cif
# energy = 0.947565
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.5321
_cell_length_b           5.5321
_cell_length_c           15.6846
_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 0.23789 0.14753 0.07363
O O_11_1 0.08213 0.27679 0.00001
O O_12_1 0.00079 0.22777 0.13544
O O_12_2 0.49999 0.25871 0.37785
Si Si2 0.25947 0.24710 0.31103
O O_22_1 0.27153 0.00000 0.25000
O O_22_2 0.25535 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.947565

_iza_sc_FrameworkDensity = 33.332860

_iza_sc_avgTD10 = 1657.500

loop_
_iza_sc_CoordinationSequence
1 4 11 30 60 103 150 212 280 358 448 546 656 776 904 1044 
1 4 12 30 59 103 153 210 280 358 448 548 656 776 904 1042

loop_
_iza_sc_VertexSymbols
4.6_{2}.8_{6}.8_{6}.8_{6}.8_{6}
6.6.6.6.8_{4}.8_{8}

#MMJT_TO_anneal_parms 19 5.532053871 15.684641751 0.237894630 0.147531998 0.073627231 0.259470810 0.247097240 0.311026711 0.082128961 0.276788918 0.000011555 0.000793483 0.227772791 0.135440478 0.499988798 0.258708039 0.377847898 0.271526073 0.255353596 0.947564996
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 5 0
# 0 13 1
# 0 14 1
# 1 15 1
# 1 16 1

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112_2_43736 Dupes Run TOTOPOL

CIF file