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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_1384_bgbmin.cif
# energy = 0.326843
#FD = 32.58 T-atoms/1000 Angstroms^3

_cell_length_a           5.1184
_cell_length_b           5.2735
_cell_length_c           9.0983
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_Int_Tables_number 19

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14454 0.27524 0.18834
O O_11_1 0.00000 0.50000 0.26661
O O_12_1 0.10798 0.35037 0.01215
O O_12_2 0.43853 0.32864 0.26142
Si Si2 0.00000 0.11844 0.56141
O O_22_1 0.28786 0.18884 0.50273

_iza_sc_Energy_eV_TO2 = 0.326843

_iza_sc_FrameworkDensity = 32.575810

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602 
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 21 5.118404338 5.273533008 9.098263398 0.144544175 0.275239213 0.188335751 0.000000020 0.118437990 0.561414980 0.000000013 0.499998951 0.266611311 0.107982458 0.350374506 0.012153170 0.438527927 0.328644427 0.261418450 0.287856195 0.188842226 0.502729742 0.326842658
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 7 0
# 0 7 1
# 0 16 1
# 1 16 1

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19_2_1384 Dupes Run TOTOPOL

CIF file