Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_27408_bgbmin.cif
# energy = 0.223558
#FD = 29.52 T-atoms/1000 Angstroms^3

_cell_length_a           5.2909
_cell_length_b           5.0363
_cell_length_c           10.2341
_cell_angle_alpha        90.0000
_cell_angle_beta         83.6347
_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 0.28370 0.69477 0.16764
O O_11_1 0.00000 0.71445 0.25000
O O_11_2 0.50000 0.56833 0.25000
O O_12_1 0.24575 0.48439 0.04589
O O_12_2 0.37935 0.00002 0.12487
Si Si2 0.14491 0.18520 0.10162
O O_22_1 0.00000 0.21501 0.25000
O O_22_2 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.223558

_iza_sc_FrameworkDensity = 29.517665

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 19 5.290935757 5.036320625 10.234053939 1.459701598 0.283695038 0.694769707 0.167637762 0.144914400 0.185195597 0.101617562 0.714451908 0.568328081 0.245747111 0.484389739 0.045890179 0.379345690 0.000017645 0.124866366 0.215006195 0.223557783
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 0 1
# 0 1 1
# 1 3 1
# 1 9 1

Viewer

13_2_27408 Dupes Run TOTOPOL

CIF file