Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_20053_bgbmin.cif
# energy = 0.034544
#FD = 22.17 T-atoms/1000 Angstroms^3

_cell_length_a           8.5261
_cell_length_b           5.2587
_cell_length_c           4.9355
_cell_angle_alpha        90.0000
_cell_angle_beta         125.3776
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12455 0.25000 0.69275
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.31906 0.25000 0.70604
O O_12_2 0.18096 0.25000 0.06789
Si Si2 0.37544 0.25000 0.44369
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.034544

_iza_sc_FrameworkDensity = 22.169310

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

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

#MMJT_TO_anneal_parms 12 8.526125221 5.258715490 4.935485813 2.188251218 0.124552535 0.692754793 0.375443081 0.443690058 0.319061989 0.706041153 0.180963356 0.067890436 0.034543757
# Graph Descriptor
# 11
# 2
# 10 10 
# 4
# 0 10 0
# 0 0 1
# 0 1 1
# 1 13 1

Viewer

11_2_20053 Dupes Run TOTOPOL

CIF file