Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_57537_bgbmin.cif
# energy = 0.991876
#FD = 19.71 T-atoms/1000 Angstroms^3

_cell_length_a           7.5957
_cell_length_b           7.5957
_cell_length_c           8.7931
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16395 0.08555 0.12278
O O_11_1 0.08210 0.20053 0.00000
O O_11_2 0.00000 0.15090 0.25000
O O_12_1 0.36800 0.13325 0.16098
Si Si2 0.50000 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.991876

_iza_sc_FrameworkDensity = 19.711442

_iza_sc_avgTD10 = 895.000

loop_
_iza_sc_CoordinationSequence
1 4 11 18 37 58 88 112 141 198 230 265 349 385 433 549 
1 4 12 18 28 74 76 108 168 166 228 316 292 390 500 456

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.5.5.5
5_{4}.5_{4}.10_{4}.10_{4}.12_{2}.12_{2}

#MMJT_TO_anneal_parms 12 7.595732304 8.793105883 0.163945661 0.085550252 0.122776388 0.082104842 0.200533061 0.000000000 0.150902549 0.367998896 0.133245513 0.160980475 0.991876486
# Graph Descriptor
# 112
# 2
# 0 15 
# 3
# 0 5 0
# 0 13 0
# 0 0 1

Viewer

112_2_57537 Dupes Run TOTOPOL

CIF file