Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_4_272482_bgbmin.cif
# energy = 0.042359
#FD = 16.13 T-atoms/1000 Angstroms^3

_cell_length_a           19.5732
_cell_length_b           18.9744
_cell_length_c           5.3409
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21803 0.17154 0.00021
O O_11_1 0.25000 0.25000 0.00000
O O_12_1 0.27862 0.11394 -0.00044
O O_13_1 0.32861 0.33734 0.24940
O O_13_2 0.17191 0.16215 0.25078
Si Si2 0.35618 0.08511 0.00063
O O_22_1 0.35447 0.00000 0.00527
O O_24_1 0.39501 0.11068 -0.25137
O O_24_2 0.10433 0.38731 0.75147
Si Si3 0.32331 0.28910 0.50000
O O_33_1 0.25000 0.25000 0.50000
O O_34_1 0.11574 0.26821 0.49690
Si Si4 0.08213 0.34594 0.49895
O O_44_1 0.00000 0.33738 0.49696

_iza_sc_Energy_eV_TO2 = 0.042359

_iza_sc_FrameworkDensity = 16.132580

_iza_sc_avgTD10 = 799.000

loop_
_iza_sc_CoordinationSequence
1 4 10 16 32 56 69 87 127 170 212 252 270 325 408 476 
1 4 12 23 35 50 74 104 141 172 198 239 301 352 414 469 
1 4 10 16 32 56 69 87 127 170 212 252 270 325 408 476 
1 4 12 23 35 50 74 104 141 172 198 239 301 352 414 469

loop_
_iza_sc_VertexSymbols
4.5.4.5.5_{2}.0
5_{2}.6.5_{2}.6.6.16_{6}
4.5.4.5.5_{2}.0
5_{2}.6.5_{2}.6.6.16_{6}

#MMJT_TO_anneal_parms 37 19.573203318 18.974367694 5.340930514 0.218033124 0.171544355 0.000211157 0.356183264 0.085108413 0.000628440 0.323314817 0.289098162 0.499996391 0.082131442 0.345942128 0.498946999 0.278619159 0.113944982 -0.000443470 0.328608482 0.337343341 0.249395103 0.171909135 0.162145299 0.250783735 0.354467149 0.005270841 0.395008826 0.110677362 -0.251373064 0.104325357 0.387312828 0.751467013 0.115741723 0.268214602 0.496896156 0.337380144 0.496960959 0.042359210
# Graph Descriptor
# 59
# 4
# 0 0 0 0 
# 10
# 0 13 0
# 0 0 1
# 0 13 2
# 0 14 2
# 1 23 1
# 1 13 3
# 1 14 3
# 2 14 2
# 2 14 3
# 3 25 3

Viewer

59_4_272482 Dupes Run TOTOPOL

CIF file