Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_564431_bgbmin.cif
# energy = 0.854791
#FD = 32.99 T-atoms/1000 Angstroms^3

_cell_length_a           5.1762
_cell_length_b           5.1762
_cell_length_c           27.1494
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03017 0.23519 0.04796
O O_11_1 0.00000 1.00000 0.08439
O O_11_2 0.00000 0.50000 0.07423
O O_11_3 0.17179 0.82821 0.00000
O O_12_1 0.32693 0.33226 0.04809
Si Si2 0.50000 0.50000 0.08858
O O_22_1 0.39163 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.854791

_iza_sc_FrameworkDensity = 32.994031

_iza_sc_avgTD10 = 1501.333

loop_
_iza_sc_CoordinationSequence
1 4 11 28 48 89 133 186 247 332 405 491 591 709 794 918 
1 4 12 28 55 86 138 202 264 328 418 518 584 687 836 966

loop_
_iza_sc_VertexSymbols
4.6.6.7.6.7_{5}
6.6.6.6.6_{2}.7_{4}

#MMJT_TO_anneal_parms 13 5.176161842 27.149395956 0.030165794 0.235193009 0.047955567 0.088584942 0.084390084 0.074231878 0.828211014 0.326928591 0.332260765 0.048088356 0.391627900 0.854790807
# Graph Descriptor
# 98
# 2
# 0 5 
# 5
# 0 3 0
# 0 4 0
# 0 19 0
# 0 0 1
# 1 11 1

Viewer

98_2_564431 Dupes Run TOTOPOL

CIF file