Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_3_7984_bgbmin.cif
# energy = 0.699382
#FD = 24.65 T-atoms/1000 Angstroms^3

_cell_length_a           8.8409
_cell_length_b           8.8409
_cell_length_c           20.7606
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33123 0.14835 0.00000
O O_11_1 0.22881 0.00000 0.02082
O O_11_2 0.50000 0.13209 -0.01379
O O_11_3 0.31990 0.31990 0.00000
O O_12_1 0.26110 0.18132 -0.07391
Si Si2 0.31558 0.18541 0.12359
O O_22_1 0.29198 0.00000 0.13842
O O_22_2 0.50000 0.21600 0.10563
O O_23_1 0.28667 0.27548 0.19056
Si Si3 0.17739 0.32261 0.25000
O O_33_1 0.20452 0.50000 0.26881

_iza_sc_Energy_eV_TO2 = 0.699382

_iza_sc_FrameworkDensity = 24.650431

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 26 8.840928761 20.760589628 0.331234189 0.148352701 0.000000005 0.315577225 0.185409622 0.123588923 0.322607584 0.228814117 0.020821282 0.132087707 -0.013787958 0.319899297 0.261104741 0.181316571 -0.073908092 0.291982692 0.138421863 0.215998954 0.105629618 0.286666543 0.275483625 0.190559867 0.204524711 0.268814438 0.699381627
# Graph Descriptor
# 119
# 3
# 0 0 14 
# 8
# 0 13 0
# 0 16 0
# 0 17 0
# 0 17 1
# 1 13 1
# 1 16 1
# 1 0 2
# 2 8 2

Viewer

119_3_7984 Dupes Run TOTOPOL

CIF file