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CIF file

# This CIF file was created by TO_anneal version 1.009

data_46_2_1461_bgbmin.cif
# energy = 0.097864
#FD = 18.70 T-atoms/1000 Angstroms^3

_cell_length_a           15.8981
_cell_length_b           8.1968
_cell_length_c           4.9256
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m a 2'
_symmetry_Int_Tables_number 46

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07391 0.13434 0.00000
O O_11_1 0.00000 0.50000 0.49998
O O_11_2 0.06400 0.28235 0.20869
O O_12_1 0.16636 0.05241 0.05859
Si Si2 0.25000 0.14900 0.16358
O O_22_1 0.25000 0.32359 0.00011

_iza_sc_Energy_eV_TO2 = 0.097864

_iza_sc_FrameworkDensity = 18.695441

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 16 15.898145479 8.196763799 4.925571619 0.073907100 0.134337165 0.149002361 0.163575050 0.499980549 0.063999218 0.282351781 0.208690638 0.166358688 0.052413072 0.058589460 0.323586166 0.000107551 0.097863881
# Graph Descriptor
# 46
# 2
# 0 4 
# 4
# 0 3 0
# 0 10 0
# 0 0 1
# 1 6 1

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46_2_1461 Dupes Run TOTOPOL

CIF file