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CIF file

# This CIF file was created by TO_anneal version 1.007

data_48_1_18_bgbmin.cif
# energy = 2.466065
#FD = 27.17 T-atoms/1000 Angstroms^3

_cell_length_a           6.9103
_cell_length_b           8.8745
_cell_length_c           4.8021
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n n n:1'
_symmetry_Int_Tables_number 48

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19193 0.07841 0.32029
O O_11_1 0.00000 0.00000 0.24508
O O_11_2 0.00000 0.14360 0.50000
O O_11_3 0.22789 0.00000 1.00000
O O_11_4 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 2.466065

_iza_sc_FrameworkDensity = 27.165779

_iza_sc_avgTD10 = 1241.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774

loop_
_iza_sc_VertexSymbols
4.8_{7}.4.8_{7}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 9 6.910335350 8.874457347 4.802052391 0.191930740 0.078414550 0.320287269 0.245084539 0.143595954 0.227892449 2.466065074
# Graph Descriptor
# 48
# 1
# 0 
# 4
# 0 3 0
# 0 10 0
# 0 12 0
# 0 18 0

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48_1_18 Dupes Run TOTOPOL

CIF file