Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_248566_bgbmin.cif
# energy = 0.039545
#FD = 24.51 T-atoms/1000 Angstroms^3

_cell_length_a           9.3553
_cell_length_b           4.7242
_cell_length_c           15.9464
_cell_angle_alpha        90.0000
_cell_angle_beta         27.5855
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.11274 0.09544
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 -0.24991 0.36508 0.22691
O O_12_2 -0.10958 0.86216 0.21674
O O_12_3 0.66436 0.76711 0.05429
Si Si2 0.38197 0.62542 0.15063
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.039545

_iza_sc_FrameworkDensity = 24.513158

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 9.355260608 4.724161491 15.946370199 0.481457764 0.000001848 0.112743764 0.095436496 0.381968388 0.625415440 0.150631128 -0.249912779 0.365079237 0.226909556 -0.109575670 0.862160556 0.216743620 0.664363121 0.767113143 0.054287104 0.039544999
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 3 1
# 0 5 1
# 0 17 1
# 1 17 1

Viewer

13_2_248566 Dupes Run TOTOPOL

CIF file