Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_146-2_1_64_bgbmin.cif
# energy = 1.078617
#FD = 30.58 T-atoms/1000 Angstroms^3

_cell_length_a           4.6615
_cell_length_b           4.6615
_cell_length_c           4.6615
_cell_angle_alpha        97.9139
_cell_angle_beta         97.9139
_cell_angle_gamma        97.9139
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_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 0.28835 0.69078 0.28834
O O_11_1 0.61735 0.62146 0.28282
O O_11_2 0.42695 0.18482 0.00405

_iza_sc_Energy_eV_TO2 = 1.078617

_iza_sc_FrameworkDensity = 30.581783

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 11 4.661503774 1.708919403 0.288345274 0.690781111 0.288344925 0.617347985 0.621462251 0.282824066 0.426954218 0.184819850 0.004048662 1.078617266
# Graph Descriptor
# 146-2
# 1
# 0 
# 2
# 0 17 0
# 0 19 0

Viewer

146-2_1_64 Dupes Run TOTOPOL

CIF file