Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_154_2_45032_bgbmin.cif
# energy = 0.000282
#FD = 27.49 T-atoms/1000 Angstroms^3

_cell_length_a           4.9021
_cell_length_b           4.9021
_cell_length_c           10.4875
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 2 1'
_symmetry_Int_Tables_number 154

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46108 0.46108 0.00000
O O_12_1 0.58861 0.71575 0.11520
O O_12_2 0.41240 0.12776 0.05152
Si Si2 0.53943 1.00000 0.16667

_iza_sc_Energy_eV_TO2 = 0.000282

_iza_sc_FrameworkDensity = 27.490665

_iza_sc_avgTD10 = 1231.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714 
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.8_{7}.8_{7}
6.6.6_{2}.6_{2}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 10 4.902104207 10.487459471 0.461078984 0.539433522 0.588609935 0.715753143 0.115198023 0.412397666 0.127764501 0.051517249 0.000281558
# Graph Descriptor
# 154
# 2
# 1 3 
# 2
# 0 0 1
# 0 2 1

Viewer

154_2_45032 Dupes Run TOTOPOL

CIF file