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CIF file

# This CIF file was created by TO_anneal version 1.009

data_74_2_4173_bgbmin.cif
# energy = 0.023204
#FD = 17.48 T-atoms/1000 Angstroms^3

_cell_length_a           7.1525
_cell_length_b           7.1526
_cell_length_c           17.8966
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22112 0.25000 0.16048
O O_11_1 0.00000 0.25000 0.14170
O O_11_2 0.25000 0.25000 0.25000
O O_12_1 0.18614 0.06386 0.37500
Si Si2 0.00000 0.02888 0.58952
O O_22_1 0.00000 0.25000 0.60830
O O_22_2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.023204

_iza_sc_FrameworkDensity = 17.475548

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 12 7.152466516 7.152596431 17.896562532 0.221124049 0.160477619 0.028875268 0.589521305 0.141699033 0.186144744 0.063855341 0.374999173 0.608298862 0.023204432
# Graph Descriptor
# 74
# 2
# 12 13 
# 5
# 0 3 0
# 0 8 0
# 0 7 1
# 1 3 1
# 1 11 1

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74_2_4173 Dupes Run TOTOPOL

CIF file