Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_40536_bgbmin.cif
# energy = 0.078437
#FD = 25.08 T-atoms/1000 Angstroms^3

_cell_length_a           9.4816
_cell_length_b           8.3728
_cell_length_c           8.2067
_cell_angle_alpha        90.0000
_cell_angle_beta         150.6837
_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 0.17539 0.04509 0.01523
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.02527 0.00040 0.34133
O O_12_2 0.53046 0.05737 0.70863
O O_12_3 0.26994 0.23014 0.12674
Si Si2 0.33583 0.08137 0.67657
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.078437

_iza_sc_FrameworkDensity = 25.078458

_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 9.481570993 8.372763942 8.206748842 2.629926203 0.175390553 0.045091230 0.015228014 0.335828710 0.081373403 0.676566643 0.025265252 0.000403469 0.341333689 0.530455477 0.057374645 0.708625914 0.269943719 0.230136334 0.126742403 0.078436792
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 9 1
# 0 13 1
# 0 19 1
# 1 14 1

Viewer

14_2_40536 Dupes Run TOTOPOL

CIF file