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CIF file

# This CIF file was created by TO_anneal version 1.006

data_11_2_18957_bgbmin.cif
# energy = 0.807754
#FD = 32.12 T-atoms/1000 Angstroms^3

_cell_length_a           4.4407
_cell_length_b           15.7558
_cell_length_c           4.9649
_cell_angle_alpha        90.0000
_cell_angle_beta         147.4688
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20418 0.08001 0.44802
O O_11_1 0.54448 0.08103 0.00006
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.99999 0.16500 0.11705
Si Si2 0.69083 0.25000 0.99998
O O_22_1 0.99941 0.25000 0.51865

_iza_sc_Energy_eV_TO2 = 0.807754

_iza_sc_FrameworkDensity = 32.118367

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 17 4.440723141 15.755839804 4.964948241 2.573815677 0.204182096 0.080007647 0.448019977 0.690834613 0.999982151 0.544477010 0.081027606 0.000063983 0.999992269 0.164998630 0.117048723 0.999405189 0.518647827 0.807754379
# Graph Descriptor
# 11
# 2
# 0 10 
# 4
# 0 4 0
# 0 13 0
# 0 8 1
# 1 4 1

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11_2_18957 Dupes Run TOTOPOL

CIF file