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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_575312_bgbmin.cif
# energy = 0.781480
#FD = 27.36 T-atoms/1000 Angstroms^3

_cell_length_a           6.0341
_cell_length_b           6.0341
_cell_length_c           24.0931
_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 0.26578 0.46049 0.05010
O O_11_1 0.00000 0.50000 0.04666
O O_11_2 0.36015 0.63985 0.00000
O O_12_1 0.34694 0.18825 0.05776
O O_12_2 0.31944 0.54910 0.11105
Si Si2 0.50000 1.00000 0.09106

_iza_sc_Energy_eV_TO2 = 0.781480

_iza_sc_FrameworkDensity = 27.358315

_iza_sc_avgTD10 = 1548.333

loop_
_iza_sc_CoordinationSequence
1 4 11 27 61 96 147 198 259 339 412 506 600 706 824 946 
1 4 10 27 60 90 146 200 260 329 408 504 596 702 816 927

loop_
_iza_sc_VertexSymbols
4.8.6.8_{3}.8.8_{6}
4.4.6.8_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 14 6.034133050 24.093069160 0.265783093 0.460491128 0.050101402 0.091061596 0.046662712 0.639851711 0.346944831 0.188245207 0.057755992 0.319436370 0.549100156 0.111054034 0.781480063
# Graph Descriptor
# 98
# 2
# 0 6 
# 4
# 0 4 0
# 0 22 0
# 0 2 1
# 0 12 1

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98_2_575312 Dupes Run TOTOPOL

CIF file