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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_570631_bgbmin.cif
# energy = 0.540834
#FD = 23.04 T-atoms/1000 Angstroms^3

_cell_length_a           5.3341
_cell_length_b           5.3341
_cell_length_c           36.6044
_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 0.15638 0.24597 0.03937
O O_11_1 0.00000 1.00000 0.03290
O O_11_2 0.00000 0.50000 0.05267
O O_11_3 0.30022 0.30022 0.00000
O O_12_1 0.28549 0.08840 0.07206
Si Si2 0.50000 1.00000 0.09995
O O_22_1 0.50000 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.540834

_iza_sc_FrameworkDensity = 23.044186

_iza_sc_avgTD10 = 1258.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 46 75 112 156 212 273 336 409 503 585 662 770 
1 4 12 26 46 73 118 160 212 272 350 421 488 578 698 788

loop_
_iza_sc_VertexSymbols
4.6.5.6.5.6
5.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 13 5.334066046 36.604383633 0.156384647 0.245973359 0.039367135 0.099948145 0.032903998 0.052673204 0.300216510 0.285489689 0.088399115 0.072060516 0.499999976 0.540834468
# Graph Descriptor
# 98
# 2
# 0 6 
# 5
# 0 3 0
# 0 4 0
# 0 15 0
# 0 2 1
# 1 11 1

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98_2_570631 Dupes Run TOTOPOL

CIF file