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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_1091_bgbmin.cif
# energy = 0.210078
#FD = 26.17 T-atoms/1000 Angstroms^3

_cell_length_a           5.0239
_cell_length_b           5.5791
_cell_length_c           10.9070
_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 0.16275 0.47911 0.24558
O O_11_1 0.49999 0.27174 0.75360
O O_12_1 0.29356 0.49999 0.10976
O O_12_2 0.35866 0.46289 0.36390
Si Si2 0.13378 0.38752 0.99239
O O_22_1 0.31421 0.14821 0.97545

_iza_sc_Energy_eV_TO2 = 0.210078

_iza_sc_FrameworkDensity = 26.168557

_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 5.023904940 5.579076231 10.907029686 0.162748649 0.479105860 0.245577833 0.133780845 0.387518915 0.992392688 0.499990444 0.271736095 0.753598416 0.293558917 0.499987323 0.109763586 0.358658678 0.462892912 0.363898349 0.314212407 0.148211034 0.975449260 0.210077870
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 7 0
# 0 2 1
# 0 6 1
# 1 17 1

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19_2_1091 Dupes Run TOTOPOL

CIF file