Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_154_2_24042_bgbmin.cif
# energy = 0.392525
#FD = 23.09 T-atoms/1000 Angstroms^3

_cell_length_a           6.7319
_cell_length_b           6.7319
_cell_length_c           13.2392
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 2 1'
_symmetry_Int_Tables_number 154

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.82674 0.60265 0.03940
O O_11_1 0.84560 0.84560 0.00000
O O_12_1 1.00000 0.50338 0.01352
O O_12_2 0.42355 0.63678 0.03158
O O_12_3 0.75934 0.58105 0.15722
Si Si2 0.18568 0.42607 0.05448
O O_22_1 0.21755 0.21755 0.00000

_iza_sc_Energy_eV_TO2 = 0.392525

_iza_sc_FrameworkDensity = 23.094560

_iza_sc_avgTD10 = 1269.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813 
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8_{2}
4.5_{2}.5.8.5.8_{2}

#MMJT_TO_anneal_parms 19 6.731923180 13.239226875 0.826744178 0.602651394 0.039403215 0.185681716 0.426071770 0.054477099 0.845596154 0.999999897 0.503380711 0.013521438 0.423550403 0.636784654 0.031583755 0.759344049 0.581051871 0.157218936 0.217551881 0.392524697
# Graph Descriptor
# 154
# 2
# 0 0 
# 5
# 0 9 0
# 0 3 1
# 0 9 1
# 0 22 1
# 1 9 1

Viewer

154_2_24042 Dupes Run TOTOPOL

CIF file