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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_606052_bgbmin.cif
# energy = 0.909436
#FD = 27.91 T-atoms/1000 Angstroms^3

_cell_length_a           5.4882
_cell_length_b           5.4882
_cell_length_c           28.5540
_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 0.03285 0.74222 0.03042
O O_11_1 0.00000 1.00000 0.04874
O O_11_2 0.23582 0.23582 0.00000
O O_11_3 0.27147 0.72853 0.00000
O O_12_1 0.13184 0.68377 0.08356
Si Si2 0.32780 0.75000 0.12500
O O_22_1 0.50000 1.00000 0.11393

_iza_sc_Energy_eV_TO2 = 0.909436

_iza_sc_FrameworkDensity = 27.905150

_iza_sc_avgTD10 = 1219.667

loop_
_iza_sc_CoordinationSequence
1 4 6 18 45 63 98 147 210 258 341 411 489 586 672 790 
1 4 12 24 42 72 122 154 218 280 348 422 512 592 700 794

loop_
_iza_sc_VertexSymbols
3.8.3.8_{2}.3.9_{2}
8.8.8.8.8.8

#MMJT_TO_anneal_parms 13 5.488204684 28.553955192 0.032847883 0.742221619 0.030418553 0.327798655 0.048738940 0.235817917 0.728528098 0.131842285 0.683773162 0.083561275 0.113925183 0.909436480
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 5 0
# 0 18 0
# 0 22 0
# 0 0 1
# 1 7 1

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98_2_606052 Dupes Run TOTOPOL

CIF file