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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_343669_bgbmin.cif
# energy = 0.703633
#FD = 26.63 T-atoms/1000 Angstroms^3

_cell_length_a           7.1176
_cell_length_b           7.1176
_cell_length_c           23.7236
_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 0.14568 0.38259 0.08720
O O_11_1 0.00000 0.50000 0.05278
O O_11_2 0.02527 0.25000 0.12500
O O_12_1 0.25291 0.22243 0.05253
O O_12_2 0.26306 0.53322 0.12500
Si Si2 0.27402 0.99421 0.05365
O O_22_1 0.50000 1.00000 0.04784
O O_22_2 0.14172 0.85828 0.00000

_iza_sc_Energy_eV_TO2 = 0.703633

_iza_sc_FrameworkDensity = 26.625602

_iza_sc_avgTD10 = 1245.000

loop_
_iza_sc_CoordinationSequence
1 4 8 20 43 75 104 154 213 273 334 417 486 577 686 776 
1 4 9 20 43 77 116 159 212 278 342 419 496 592 674 788

loop_
_iza_sc_VertexSymbols
3.8.3.10_{4}.9.9_{2}
3.10_{8}.8.9.9_{3}.10

#MMJT_TO_anneal_parms 18 7.117627891 23.723567075 0.145680133 0.382585906 0.087201343 0.274015784 0.994209715 0.053649994 0.052784120 0.025274892 0.252908257 0.222429155 0.052532362 0.263055715 0.533224073 0.124997165 0.047835328 0.858282411 0.703632729
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 13 0
# 0 2 1
# 0 14 1
# 1 8 1
# 1 22 1

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98_2_343669 Dupes Run TOTOPOL

CIF file