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CIF file

# This CIF file was created by TO_anneal version 1.009

data_76_2_1846_bgbmin.cif
# energy = 0.657119
#FD = 32.22 T-atoms/1000 Angstroms^3

_cell_length_a           5.2690
_cell_length_b           5.2690
_cell_length_c           8.9446
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41'
_symmetry_Int_Tables_number 76

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23904 0.15999 0.00000
O O_11_1 0.13795 0.23550 0.17344
O O_12_1 0.00219 0.31190 0.93877
O O_12_2 0.29596 0.49802 0.68934
Si Si2 0.16044 0.23591 0.62816
O O_22_1 0.23414 0.13732 0.45411

_iza_sc_Energy_eV_TO2 = 0.657119

_iza_sc_FrameworkDensity = 32.216173

_iza_sc_avgTD10 = 1159.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690 
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{6}.8_{6}.8_{6}
4.8_{6}.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 19 5.268998568 8.944578455 0.239042465 0.159989433 0.160440917 0.235905748 0.628156973 0.137949555 0.235504444 0.173444990 0.002187747 0.311901852 0.938768317 0.295957885 0.498016086 0.689336350 0.234135348 0.137320769 0.454106593 0.657118694
# Graph Descriptor
# 76
# 2
# 0 0 
# 4
# 0 11 0
# 0 12 1
# 0 14 1
# 1 11 1

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76_2_1846 Dupes Run TOTOPOL

CIF file