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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_1082_bgbmin.cif
# energy = 0.183930
#FD = 29.47 T-atoms/1000 Angstroms^3

_cell_length_a           5.2038
_cell_length_b           4.8947
_cell_length_c           10.6569
_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 0.15131 0.16847 0.25727
O O_11_1 0.38482 0.49999 0.72464
O O_12_1 0.28311 0.00392 0.13890
O O_12_2 0.30205 0.13726 0.38958
Si Si2 0.17809 0.08923 0.99999
O O_22_1 0.37433 0.33858 0.97532

_iza_sc_Energy_eV_TO2 = 0.183930

_iza_sc_FrameworkDensity = 29.472205

_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 5.203810695 4.894706540 10.656858897 0.151310280 0.168468143 0.257270525 0.178085552 0.089228365 0.999993841 0.384822994 0.499989845 0.724638062 0.283113201 0.003923163 0.138900444 0.302049399 0.137258616 0.389579991 0.374329860 0.338584548 0.975324658 0.183930142
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 7 0
# 0 2 1
# 0 4 1
# 1 17 1

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19_2_1082 Dupes Run TOTOPOL

CIF file