Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_151a_1_103_bgbmin.cif
# energy = 1.886249
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.4423
_cell_length_b           5.4423
_cell_length_c           7.0174
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39201 0.19600 0.80818
O O_11_1 0.52233 0.47767 0.02224
O O_11_2 0.03747 0.07495 0.16667
O O_11_3 0.52316 0.47684 0.33333

_iza_sc_Energy_eV_TO2 = 1.886249

_iza_sc_FrameworkDensity = 33.333300

_iza_sc_avgTD10 = 1415.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870

loop_
_iza_sc_VertexSymbols
4.8.4.8.8_{2}.9_{9}

#MMJT_TO_anneal_parms 10 5.442320918 7.017364226 0.392005744 0.196003080 0.808176781 0.522326737 0.477673223 0.022239839 0.074949393 0.476842290 1.886248972
# Graph Descriptor
# 151
# 1
# 0 
# 3
# 0 5 0
# 0 16 0
# 0 22 0

Viewer

151a_1_103 Dupes Run TOTOPOL

CIF file