Viewer

CIF file

# This CIF file was created by TO_anneal version 1.006

data_114_2_9783_bgbmin.cif
# energy = 0.015074
#FD = 20.30 T-atoms/1000 Angstroms^3

_cell_length_a           12.6889
_cell_length_b           12.6889
_cell_length_c           4.8961
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22051 0.37593 0.42471
O O_11_1 0.19599 0.36001 0.10210
O O_12_1 0.20451 0.49869 0.50000
O O_12_2 0.33958 0.33779 0.49976
Si Si2 0.28130 0.12182 0.07437
O O_22_1 0.30654 0.13787 0.39683

_iza_sc_Energy_eV_TO2 = 0.015074

_iza_sc_FrameworkDensity = 20.296464

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 20 12.688934287 4.896088955 0.220511399 0.375931281 0.424707551 0.281299408 0.121819993 0.074372303 0.195987236 0.360014120 0.102098183 0.204508689 0.498687364 0.499997338 0.339578205 0.337793532 0.499758534 0.306541358 0.137872671 0.396828997 0.015074400
# Graph Descriptor
# 114
# 2
# 0 0 
# 4
# 0 17 0
# 0 13 1
# 0 17 1
# 1 17 1

Viewer

114_2_9783 Dupes Run TOTOPOL

CIF file