Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_249068_bgbmin.cif
# energy = 0.036465
#FD = 25.03 T-atoms/1000 Angstroms^3

_cell_length_a           8.3759
_cell_length_b           4.6873
_cell_length_c           15.3378
_cell_angle_alpha        90.0000
_cell_angle_beta         32.0632
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11839 0.16183 0.03242
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.16094 0.27887 0.28151
O O_12_2 0.30606 -0.06401 0.00299
O O_12_3 0.33984 0.43085 -0.09090
Si Si2 0.49999 0.35378 0.09520
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.036465

_iza_sc_FrameworkDensity = 25.026312

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 8.375940904 4.687286015 15.337790530 0.559608205 0.118386692 0.161826198 0.032420968 0.499993122 0.353776590 0.095195098 0.160941293 0.278874322 0.281514784 0.306058319 -0.064011793 0.002991438 0.339839529 0.430847868 -0.090897963 0.036465386
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 3 1
# 0 15 1
# 0 17 1
# 1 17 1

Viewer

13_2_249068 Dupes Run TOTOPOL

CIF file