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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_615403_bgbmin.cif
# energy = 0.736106
#FD = 17.01 T-atoms/1000 Angstroms^3

_cell_length_a           9.9877
_cell_length_b           9.9877
_cell_length_c           14.1451
_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 0.39067 0.88471 0.06725
O O_11_1 0.50000 1.00000 0.08863
O O_11_2 0.44095 0.75000 0.12500
O O_12_1 0.26076 0.88962 0.11786
O O_12_2 0.09718 0.69290 0.03341
Si Si2 0.17680 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.736106

_iza_sc_FrameworkDensity = 17.008932

_iza_sc_avgTD10 = 865.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 33 59 77 107 148 187 224 275 329 391 445 510 
1 4 8 18 32 56 78 108 146 178 234 278 318 384 460 510

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.8_{2}.8_{2}.8_{2}
3.10_{4}.4.4.8_{2}.8_{2}

#MMJT_TO_anneal_parms 14 9.987678876 14.145068709 0.390665834 0.884713570 0.067246748 0.176803205 0.088628430 0.440945107 0.260757636 0.889621789 0.117859498 0.097184353 0.692900333 0.033412541 0.736106354
# Graph Descriptor
# 98
# 2
# 0 8 
# 4
# 0 8 0
# 0 14 0
# 0 0 1
# 0 22 1

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98_2_615403 Dupes Run TOTOPOL

CIF file