Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_55_3_43127_bgbmin.cif
# energy = 0.243556
#FD = 26.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.6882
_cell_length_b           12.3707
_cell_length_c           7.6047
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.10244 0.19664
O O_11_1 0.50000 0.50000 0.32445
O O_11_2 0.06872 0.09461 0.00000
O O_12_1 -0.16660 0.07646 0.18225
O O_13_1 0.01028 0.22123 0.28570
Si Si2 0.27774 0.00000 0.29744
O O_22_1 0.23001 0.02479 0.50000
O O_23_1 0.33237 0.11251 0.20303
O O_23_2 0.09202 0.41998 0.31434
Si Si3 0.49406 0.15850 0.20063
O O_33_1 0.54962 0.16084 0.00000

_iza_sc_Energy_eV_TO2 = 0.243556

_iza_sc_FrameworkDensity = 26.332330

_iza_sc_avgTD10 = 955.333

loop_
_iza_sc_CoordinationSequence
1 4 10 23 41 63 90 118 155 204 250 292 347 421 488 545 
1 4 11 23 39 61 90 125 158 194 244 305 359 405 476 562 
1 4 10 21 40 65 88 117 159 206 246 289 352 423 489 545

loop_
_iza_sc_VertexSymbols
4.7.4.7.6_{2}.7
4.8_{3}.6.6_{2}.6.6_{2}
4.4.6_{3}.7.6_{3}.7

#MMJT_TO_anneal_parms 31 9.688242715 12.370697566 7.604711639 0.000000102 0.102444049 0.196640152 0.277739769 0.000000125 0.297439349 0.494056816 0.158496986 0.200628475 0.324452420 0.068722393 0.094608644 -0.166601708 0.076458173 0.182249746 0.010276969 0.221232805 0.285702345 0.230005051 0.024785043 0.332367874 0.112512677 0.203034339 0.092018358 0.419980170 0.314344405 0.549624621 0.160836158 0.243555806
# Graph Descriptor
# 55
# 3
# 0 0 0 
# 8
# 0 1 0
# 0 21 0
# 0 1 1
# 0 24 2
# 1 22 1
# 1 0 2
# 1 3 2
# 2 21 2

Viewer

55_3_43127 Dupes Run TOTOPOL

CIF file