Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_153_2_78240_bgbmin.cif
# energy = 0.649957
#FD = 23.32 T-atoms/1000 Angstroms^3

_cell_length_a           6.6996
_cell_length_b           6.6996
_cell_length_c           13.2374
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 1 2'
_symmetry_Int_Tables_number 153

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19690 0.19818 0.11246
O O_11_1 0.99988 0.00012 0.16667
O O_11_2 0.15521 0.07760 0.00000
O O_12_1 0.08601 0.35931 0.15242
O O_12_2 0.79545 0.57967 0.16639
Si Si2 0.99998 0.54029 0.12043
O O_22_1 0.22583 0.77417 0.16667
O O_22_2 0.98865 0.49433 0.00000

_iza_sc_Energy_eV_TO2 = 0.649957

_iza_sc_FrameworkDensity = 23.320912

_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 18 6.699625804 13.237439586 0.196899833 0.198183321 0.112458969 0.999984877 0.540294677 0.120427356 0.000115786 0.077604989 0.086014952 0.359309255 0.152415442 0.795450506 0.579672273 0.166387338 0.774169651 0.494326408 0.649957163
# Graph Descriptor
# 153
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 6 1
# 0 13 1
# 1 17 1
# 1 18 1

Viewer

153_2_78240 Dupes Run TOTOPOL

CIF file