Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_17_2_19593_bgbmin.cif
# energy = 0.000001
#FD = 23.69 T-atoms/1000 Angstroms^3

_cell_length_a           4.7483
_cell_length_b           9.4968
_cell_length_c           7.4883
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25004 0.12500 0.12503
O O_11_1 0.00000 0.18665 0.25000
O O_11_2 0.50000 0.06330 0.25000
O O_11_3 0.12674 0.00000 1.00000
O O_12_1 0.37339 0.25004 0.00008
Si Si2 0.25001 0.37499 0.87502
O O_22_1 0.00000 0.31331 0.75000
O O_22_2 0.50000 0.43664 0.75000
O O_22_3 0.12669 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.000001

_iza_sc_FrameworkDensity = 23.691087

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 18 4.748343308 9.496799519 7.488340937 0.250035923 0.125003624 0.125033322 0.250007138 0.374992782 0.875020789 0.186653795 0.063299052 0.126743777 0.373388620 0.250035001 0.000080081 0.313314088 0.436644080 0.126691501 0.000000622
# Graph Descriptor
# 17
# 2
# 0 0 
# 7
# 0 11 0
# 0 13 0
# 0 15 0
# 0 2 1
# 1 12 1
# 1 14 1
# 1 20 1

Viewer

17_2_19593 Dupes Run TOTOPOL

CIF file