Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_466707_bgbmin.cif
# energy = 0.762420
#FD = 25.30 T-atoms/1000 Angstroms^3

_cell_length_a           6.9912
_cell_length_b           6.9912
_cell_length_c           25.8803
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26442 0.02575 0.12127
O O_11_1 0.50000 1.00000 0.12097
O O_12_1 0.24353 0.85957 0.08432
O O_12_2 0.13346 0.16758 0.08074
O O_12_3 0.17380 0.55207 0.07287
Si Si2 0.08044 0.76082 0.05568
O O_22_1 0.14426 0.85574 0.00000

_iza_sc_Energy_eV_TO2 = 0.762420

_iza_sc_FrameworkDensity = 25.297536

_iza_sc_avgTD10 = 1260.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 43 76 108 160 212 272 345 420 511 599 707 815 
1 4 10 23 47 73 111 161 211 270 357 429 502 618 687 795

loop_
_iza_sc_VertexSymbols
4.8_{5}.4.8_{6}.8_{2}.8_{6}
4.6_{2}.4.8.6_{2}.8_{4}

#MMJT_TO_anneal_parms 19 6.991197359 25.880260086 0.264416257 0.025745035 0.121269596 0.080439716 0.760820200 0.055683552 0.120969372 0.243533824 0.859571816 0.084319682 0.133461031 0.167577233 0.080742006 0.173804914 0.552065814 0.072865069 0.855735686 0.762419899
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 6 0
# 0 2 1
# 0 4 1
# 0 13 1
# 1 22 1

Viewer

98_2_466707 Dupes Run TOTOPOL

CIF file