Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_167_bgbmin.cif
# energy = 1.861757
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.3258
_cell_length_b           5.3258
_cell_length_c           8.4615
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26537 0.19984 0.32809
O O_11_1 0.23934 0.00000 1.00000
O O_11_2 0.44446 0.00000 0.25000
O O_11_3 0.50000 0.34963 1.00000

_iza_sc_Energy_eV_TO2 = 1.861757

_iza_sc_FrameworkDensity = 33.333326

_iza_sc_avgTD10 = 1159.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 10 5.325771811 8.461477963 0.265371669 0.199844999 0.328089254 0.239336968 0.000000037 0.999999988 0.444456156 0.349634578 1.861757034
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 10 0
# 0 23 0
# 0 25 0

Viewer

95a_1_167 Dupes Run TOTOPOL

CIF file