Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_60_2_47444_bgbmin.cif
# energy = 0.916646
#FD = 31.46 T-atoms/1000 Angstroms^3

_cell_length_a           7.4605
_cell_length_b           8.8744
_cell_length_c           7.6812
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c n'
_symmetry_Int_Tables_number 60

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20684 0.26051 0.33412
O O_11_1 0.00000 0.21139 0.25000
O O_12_1 0.18471 0.35231 0.50000
O O_12_2 0.31705 0.13765 0.46051
O O_12_3 0.31314 0.40345 0.22645
Si Si2 0.33337 0.00000 0.10988
O O_22_1 0.50000 0.00009 0.25000

_iza_sc_Energy_eV_TO2 = 0.916646

_iza_sc_FrameworkDensity = 31.461689

_iza_sc_avgTD10 = 1232.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 77 113 156 207 263 329 399 475 562 655 751 
1 4 11 24 47 77 113 156 207 263 329 399 475 562 655 751

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10_{11}
4.6.6.6_{2}.6_{3}.10_{11}

#MMJT_TO_anneal_parms 20 7.460526951 8.874378046 7.681225593 0.206835086 0.260510135 0.334121947 0.333370674 0.000001269 0.109879266 0.211388303 0.184709400 0.352313677 0.499998209 0.317049393 0.137645384 0.460507242 0.313143375 0.403449199 0.226448366 0.000089552 0.916646072
# Graph Descriptor
# 60
# 2
# 0 0 
# 5
# 0 3 0
# 0 1 1
# 0 21 1
# 0 25 1
# 1 4 1

Viewer

60_2_47444 Dupes Run TOTOPOL

CIF file