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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_353292_bgbmin.cif
# energy = 0.605367
#FD = 26.06 T-atoms/1000 Angstroms^3

_cell_length_a           5.7759
_cell_length_b           5.7759
_cell_length_c           36.8095
_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 0.00000 0.25119 0.02447
O O_11_1 0.00000 0.50000 0.03035
O O_11_2 0.22628 0.22628 0.00000
O O_11_3 0.22109 0.77891 0.00000
O O_12_1 0.08523 0.79054 0.06655
Si Si2 0.36119 0.75439 0.08118
O O_22_1 0.50000 0.50000 0.06930
O O_22_2 0.50000 1.00000 0.07048
O O_22_3 0.34594 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.605367

_iza_sc_FrameworkDensity = 26.058675

_iza_sc_avgTD10 = 1244.500

loop_
_iza_sc_CoordinationSequence
1 4 11 27 45 72 108 153 202 266 327 411 487 590 672 784 
1 4 10 24 49 81 117 159 211 273 344 421 499 589 687 791

loop_
_iza_sc_VertexSymbols
4.7_{3}.6.7.6.7_{3}
4.6.4.7_{4}.7_{2}.9_{4}

#MMJT_TO_anneal_parms 17 5.775889376 36.809499434 0.000001628 0.251190968 0.024471644 0.361193867 0.754391987 0.081179476 0.030348159 0.226284739 0.778914822 0.085228860 0.790542636 0.066550456 0.069301943 0.070476985 0.345943876 0.605367024
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 4 0
# 0 15 0
# 0 19 0
# 0 4 1
# 1 7 1
# 1 8 1
# 1 14 1

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98_2_353292 Dupes Run TOTOPOL

CIF file