Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_556490_bgbmin.cif
# energy = 0.050967
#FD = 19.26 T-atoms/1000 Angstroms^3

_cell_length_a           9.4164
_cell_length_b           10.5881
_cell_length_c           10.4130
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16023 0.13636 0.00000
O O_11_1 0.23944 1.00000 0.00000
O O_11_2 0.00000 0.12882 0.05987
O O_12_1 0.25363 0.74897 -0.06227
O O_13_1 0.15185 0.83532 0.15355
Si Si2 0.34122 0.63559 0.01020
O O_22_1 0.26104 0.50000 0.00000
O O_22_2 0.50000 0.62543 -0.04966
O O_23_1 0.35186 0.66593 0.16158
Si Si3 0.25000 0.75238 0.25000

_iza_sc_Energy_eV_TO2 = 0.050967

_iza_sc_FrameworkDensity = 19.264201

_iza_sc_avgTD10 = 773.400

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 51 74 98 126 163 199 237 288 335 383 449 
1 4 9 18 32 51 74 98 126 163 199 237 288 335 383 449 
1 4 8 18 32 52 70 98 132 152 200 242 286 324 404 422

loop_
_iza_sc_VertexSymbols
3.4.6.8.8.10
3.4.6.8.8.10
3.3.6.6.10.10

#MMJT_TO_anneal_parms 25 9.416400811 10.588092062 10.413011629 0.160229644 0.136363409 0.000000214 0.341220859 0.635593064 0.010198718 0.752378349 0.239436200 0.128823479 0.059868078 0.253628567 0.748965958 -0.062267373 0.151851405 0.835322459 0.153545083 0.261043016 0.625428137 -0.049664441 0.351862018 0.665925262 0.161579707 0.050966629
# Graph Descriptor
# 53
# 3
# 0 0 1 
# 7
# 0 6 0
# 0 21 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 24 1
# 1 0 2

Viewer

53_3_556490 Dupes Run TOTOPOL

CIF file