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CIF file

# This CIF file was created by TO_anneal version 1.007

data_133_1_48_bgbmin.cif
# energy = 2.289266
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.2722
_cell_length_b           6.2722
_cell_length_c           12.2011
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n b c:1'
_symmetry_Int_Tables_number 133

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24631 0.15377 0.12411
O O_11_1 0.24095 0.25905 0.00000
O O_11_2 0.25000 0.25000 0.25000
O O_11_3 0.49591 0.25107 0.12438

_iza_sc_Energy_eV_TO2 = 2.289266

_iza_sc_FrameworkDensity = 33.333314

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.0

#MMJT_TO_anneal_parms 9 6.272224824 12.201079508 0.246307534 0.153768058 0.124109462 0.259050493 0.495912548 0.251066069 0.124377235 2.289266094
# Graph Descriptor
# 133
# 1
# 0 
# 3
# 0 13 0
# 0 14 0
# 0 23 0

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133_1_48 Dupes Run TOTOPOL

CIF file