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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_554460_bgbmin.cif
# energy = 0.344465
#FD = 23.22 T-atoms/1000 Angstroms^3

_cell_length_a           5.5752
_cell_length_b           5.5752
_cell_length_c           33.2530
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07593 0.74629 0.02859
O O_11_1 0.00000 0.50000 0.04900
O O_11_2 0.15494 0.15494 0.00000
O O_11_3 0.30297 0.69703 0.00000
O O_12_1 0.18773 0.91173 0.06700
Si Si2 0.00000 1.00000 0.10059
O O_22_1 0.08264 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.344465

_iza_sc_FrameworkDensity = 23.219754

_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 13 5.575214092 33.252976325 0.075925827 0.746290705 0.028594831 0.100590341 0.049004692 0.154938458 0.697027017 0.187733793 0.911734870 0.066999217 0.082639221 0.344464789
# Graph Descriptor
# 98
# 2
# 0 3 
# 5
# 0 4 0
# 0 18 0
# 0 22 0
# 0 0 1
# 1 9 1

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98_2_554460 Dupes Run TOTOPOL

CIF file