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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_609883_bgbmin.cif
# energy = 0.808055
#FD = 28.79 T-atoms/1000 Angstroms^3

_cell_length_a           7.6343
_cell_length_b           7.6343
_cell_length_c           14.3029
_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 0.42591 0.14496 0.00000
O O_11_1 0.50000 1.00000 0.07927
O O_11_2 0.34378 0.34378 0.00000
O O_12_1 0.17915 0.56671 0.09067
O O_12_2 0.03881 0.25493 0.03766
Si Si2 0.08933 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.808055

_iza_sc_FrameworkDensity = 28.790926

_iza_sc_avgTD10 = 1037.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 30 53 95 136 183 227 287 362 418 502 587 655 
1 4 6 16 26 50 100 130 180 232 290 338 432 506 560 662

loop_
_iza_sc_VertexSymbols
3.10_{4}.3.13_{4}.10_{2}.13_{4}
3.3.10_{2}.10_{2}.10_{4}.13_{2}

#MMJT_TO_anneal_parms 14 7.634251760 14.302852199 0.425908950 0.144955033 0.000000006 0.089334924 0.079270851 0.343780940 0.179145932 0.566709275 0.090666727 0.038813253 0.254929386 0.037661821 0.808055035
# Graph Descriptor
# 98
# 2
# 0 8 
# 4
# 0 6 0
# 0 15 0
# 0 15 1
# 0 21 1

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98_2_609883 Dupes Run TOTOPOL

CIF file