Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_1915_bgbmin.cif
# energy = 1.847107
#FD = 27.34 T-atoms/1000 Angstroms^3

_cell_length_a           12.3861
_cell_length_b           12.3861
_cell_length_c           3.3039
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43278 0.11372 0.65409
O O_11_1 0.31135 0.00000 0.50000
O O_11_2 0.36014 0.00000 1.00000
O O_11_3 0.56003 0.12006 0.50000
O O_11_4 0.39761 0.19880 0.33333

_iza_sc_Energy_eV_TO2 = 1.847107

_iza_sc_FrameworkDensity = 27.336997

_iza_sc_avgTD10 = 1361.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 71 114 174 242 305 372 455 553 656 765 883

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8_{5}

#MMJT_TO_anneal_parms 9 12.386134608 3.303910049 0.432781406 0.113723873 0.654089100 0.311348766 0.360139896 0.120059675 0.198803459 1.847107441
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 24 0
# 0 25 0
# 0 36 0
# 0 38 0

Viewer

181a_1_1915 Dupes Run TOTOPOL

CIF file