Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_118_1_45_bgbmin.cif
# energy = 2.141607
#FD = 26.55 T-atoms/1000 Angstroms^3

_cell_length_a           7.0461
_cell_length_b           7.0461
_cell_length_c           6.0699
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 n 2'
_symmetry_Int_Tables_number 118

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31776 0.50000 0.19965
O O_11_1 0.35058 0.64945 0.00002
O O_11_2 0.14730 0.64730 0.25000
O O_11_3 0.14740 0.35260 0.25000

_iza_sc_Energy_eV_TO2 = 2.141607

_iza_sc_FrameworkDensity = 26.546712

_iza_sc_avgTD10 = 1127.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 10 7.046097688 6.069905583 0.317757534 0.500003009 0.199647970 0.350576727 0.649447256 0.000018619 0.647298772 0.352604909 2.141606855
# Graph Descriptor
# 118
# 1
# 0 
# 3
# 0 10 0
# 0 19 0
# 0 21 0

Viewer

118_1_45 Dupes Run TOTOPOL

CIF file