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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_601412_bgbmin.cif
# energy = 0.681636
#FD = 22.17 T-atoms/1000 Angstroms^3

_cell_length_a           7.8587
_cell_length_b           7.8587
_cell_length_c           17.5265
_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 0.00000 0.68980 0.00000
O O_11_1 0.00000 0.50000 0.03111
O O_11_2 0.18246 0.18246 0.00000
O O_12_1 0.12080 0.73323 0.05722
O O_12_2 0.33852 0.91837 0.08882
Si Si2 0.24789 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.681636

_iza_sc_FrameworkDensity = 22.172272

_iza_sc_avgTD10 = 1056.333

loop_
_iza_sc_CoordinationSequence
1 4 11 23 41 66 96 134 178 227 285 345 408 480 562 648 
1 4 10 22 40 64 92 128 178 226 272 340 416 486 550 628

loop_
_iza_sc_VertexSymbols
4.8_{3}.6_{2}.6_{3}.6_{3}.8_{4}
4.4.6.6.6_{2}.8_{3}

#MMJT_TO_anneal_parms 14 7.858745976 17.526473913 0.000003813 0.689803061 0.000000333 0.247889139 0.031109404 0.182459597 0.120803606 0.733228372 0.057220963 0.338520964 0.918373976 0.088816493 0.681636386
# Graph Descriptor
# 98
# 2
# 0 8 
# 4
# 0 4 0
# 0 18 0
# 0 0 1
# 0 22 1

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98_2_601412 Dupes Run TOTOPOL

CIF file