Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_87_bgbmin.cif
# energy = 3.931114
#FD = 28.28 T-atoms/1000 Angstroms^3

_cell_length_a           10.2139
_cell_length_b           10.2139
_cell_length_c           4.6972
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.55023 0.16139 0.33466
O O_11_1 0.49504 0.20581 0.90090
O O_11_2 0.39034 0.00000 0.50000
O O_11_3 0.56661 0.13322 1.00000

_iza_sc_Energy_eV_TO2 = 3.931114

_iza_sc_FrameworkDensity = 28.276542

_iza_sc_avgTD10 = 1378.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 81 125 180 234 297 372 449 528 623 730 834

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 10 10.213907956 4.697215060 0.550229296 0.161391058 0.334657232 0.495037047 0.205807284 0.900897322 0.390338706 0.133216197 3.931114114
# Graph Descriptor
# 180
# 1
# 0 
# 3
# 0 6 0
# 0 24 0
# 0 35 0

Viewer

180a_1_87 Dupes Run TOTOPOL

CIF file