Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_47025_bgbmin.cif
# energy = 0.277820
#FD = 25.04 T-atoms/1000 Angstroms^3

_cell_length_a           10.1419
_cell_length_b           7.5971
_cell_length_c           12.9144
_cell_angle_alpha        90.0000
_cell_angle_beta         18.7245
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26624 0.11090 0.39354
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.22755 0.00005 0.52475
O O_12_2 0.76724 0.13227 0.99999
O O_12_3 0.07383 0.20851 0.08329
Si Si2 0.90727 0.02386 0.25629
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.277820

_iza_sc_FrameworkDensity = 25.044776

_iza_sc_avgTD10 = 1193.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699 
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699

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 10.141884676 7.597103934 12.914443216 0.326804985 0.266244899 0.110903170 0.393537389 0.907272255 0.023856665 0.256292495 0.227545019 0.000049968 0.524752794 0.767243222 0.132271186 0.999994443 0.073828272 0.208509297 0.083294051 0.277820036
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 10 0
# 0 13 1
# 0 15 1
# 0 22 1
# 1 13 1

Viewer

14_2_47025 Dupes Run TOTOPOL

CIF file