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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_513_bgbmin.cif
# energy = 0.408666
#FD = 29.19 T-atoms/1000 Angstroms^3

_cell_length_a           10.0871
_cell_length_b           4.8453
_cell_length_c           5.6083
_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 0.25561 0.16125 0.57140
O O_11_1 0.25223 0.02809 0.83516
O O_12_1 0.41241 0.18848 0.56519
O O_12_2 0.15815 0.43766 0.54335
Si Si2 0.00002 0.00004 0.88233
O O_22_1 0.00597 0.33627 0.87060

_iza_sc_Energy_eV_TO2 = 0.408666

_iza_sc_FrameworkDensity = 29.186108

_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 10.087109690 4.845251183 5.608293877 0.255608921 0.161251248 0.571402252 0.000018908 0.000042774 0.882331948 0.252231142 0.028090476 0.835159228 0.412405021 0.188478401 0.565192320 0.158145137 0.437655687 0.543352282 0.005967322 0.336271226 0.870602967 0.408666449
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 3 0
# 0 4 1
# 0 8 1
# 1 8 1

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19_2_513 Dupes Run TOTOPOL

CIF file