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CIF file

# This CIF file was created by TO_anneal version 1.009

data_122_2_79952_bgbmin.cif
# energy = 0.476326
#FD = 21.19 T-atoms/1000 Angstroms^3

_cell_length_a           5.8449
_cell_length_b           5.8449
_cell_length_c           33.1546
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 d'
_symmetry_Int_Tables_number 122

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03531 0.75073 0.02828
O O_11_1 0.00000 0.50000 0.04350
O O_11_2 0.22294 0.19006 0.01200
O O_12_1 0.16233 0.88896 0.06819
Si Si2 0.00000 1.00000 0.10218
O O_22_1 0.08820 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.476326

_iza_sc_FrameworkDensity = 21.189273

_iza_sc_avgTD10 = 963.333

loop_
_iza_sc_CoordinationSequence
1 4 9 19 33 53 81 114 160 214 266 322 390 458 526 608 
1 4 10 17 30 58 88 124 166 214 270 334 388 455 536 620

loop_
_iza_sc_VertexSymbols
4.8.4.8.4_{2}.5
4_{2}.5.5.5.12_{16}.12_{16}

#MMJT_TO_anneal_parms 14 5.844880015 33.154615022 0.035305224 0.750733617 0.028284261 0.102181115 0.043498304 0.222941142 0.190057496 0.011995915 0.162326415 0.888962433 0.068194005 0.088199904 0.476326439
# Graph Descriptor
# 122
# 2
# 0 3 
# 4
# 0 4 0
# 0 12 0
# 0 0 1
# 1 17 1

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122_2_79952 Dupes Run TOTOPOL

CIF file