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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_359239_bgbmin.cif
# energy = 0.848928
#FD = 24.20 T-atoms/1000 Angstroms^3

_cell_length_a           7.8854
_cell_length_b           7.8854
_cell_length_c           21.2662
_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 0.16403 0.38415 0.03346
O O_11_1 0.00000 0.50000 0.06369
O O_11_2 0.18435 0.18435 0.00000
O O_12_1 0.33465 0.38983 0.07978
O O_12_2 0.49988 0.84177 0.02812
Si Si2 0.47122 0.67717 0.06476
O O_22_1 0.36352 0.75000 0.12500
O O_22_2 0.38193 0.61807 0.00000

_iza_sc_Energy_eV_TO2 = 0.848928

_iza_sc_FrameworkDensity = 24.199818

_iza_sc_avgTD10 = 1119.500

loop_
_iza_sc_CoordinationSequence
1 4 8 18 33 59 94 138 182 248 313 386 458 558 645 738 
1 4 9 19 36 62 98 139 191 261 321 387 475 564 647 749

loop_
_iza_sc_VertexSymbols
3.8_{4}.3.10.6_{2}.12_{4}
3.8_{2}.6_{2}.8.6_{2}.8_{5}

#MMJT_TO_anneal_parms 18 7.885404540 21.266201351 0.164027627 0.384146931 0.033455382 0.471223455 0.677166961 0.064762157 0.063685747 0.184353985 0.334645385 0.389832014 0.079778573 0.499878014 0.841770347 0.028123715 0.363523172 0.618068522 0.848927992
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 7 1
# 0 22 1
# 1 14 1
# 1 22 1

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98_2_359239 Dupes Run TOTOPOL

CIF file