Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_265_bgbmin.cif
# energy = 0.262598
#FD = 60.29 T-atoms/1000 Angstroms^3

_cell_length_a           60.9992
_cell_length_b           60.9992
_cell_length_c           60.9992
_cell_angle_alpha        0.6654
_cell_angle_beta         0.6654
_cell_angle_gamma        0.6654
_symmetry_space_group_name_H-M  'R 3 m'
_symmetry_Int_Tables_number 160
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.90227 0.35279 0.00556
O O_11_1 0.42463 0.06789 0.04856
O O_11_2 0.66725 0.07095 0.07095
O O_12_1 0.52222 0.04657 0.01553
Si Si2 0.65689 0.20678 0.02852
O O_22_1 0.97229 0.46303 0.10005
O O_22_2 0.74904 0.16533 0.16533

_iza_sc_Energy_eV_TO2 = 0.262598

_iza_sc_FrameworkDensity = 60.294275

_iza_sc_avgTD10 = 1694.000

loop_
_iza_sc_CoordinationSequence
1 4 12 29 57 98 156 223 294 392 491 600 727 875 1005 1159 
1 4 12 27 49 86 138 203 276 370 465 574 699 841 969 1125

loop_
_iza_sc_VertexSymbols
5.6.5.8_{2}.6.8_{3}
5.6.5.6.5.8

#MMJT_TO_anneal_parms 21 60.999210072 0.011613960 0.902272695 0.352788822 0.005562500 0.656885153 0.206783160 0.028522801 0.424632430 0.067888336 0.048555787 0.667254801 0.070951753 0.522215377 0.046572443 0.015534860 0.972294426 0.463026948 0.100052764 0.749039064 0.165325641 0.262597502
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 16 0
# 0 59 0
# 0 16 1
# 1 17 1
# 1 59 1

Viewer

160-2_2_265 Dupes Run TOTOPOL

CIF file