Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_55_3_49822_bgbmin.cif
# energy = 0.218230
#FD = 25.08 T-atoms/1000 Angstroms^3

_cell_length_a           4.6628
_cell_length_b           25.0423
_cell_length_c           8.1936
_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 0.06186 0.06376 0.17009
O O_11_1 0.50000 0.50000 0.15910
O O_11_2 -0.06491 0.08934 0.00000
O O_12_1 -0.11085 0.41243 0.19846
O O_12_2 -0.12045 0.07745 0.33126
Si Si2 0.12353 0.38146 0.31798
O O_22_1 -0.00281 0.36912 0.50000
O O_23_1 -0.18959 0.16859 0.24557
Si Si3 0.00000 0.22122 0.19598
O O_33_1 0.01277 0.22324 0.00000
O O_33_2 -0.17780 0.27309 0.26300

_iza_sc_Energy_eV_TO2 = 0.218230

_iza_sc_FrameworkDensity = 25.084971

_iza_sc_avgTD10 = 976.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 66 90 121 165 212 253 298 363 437 498 560 
1 4 12 25 40 63 95 129 161 198 255 316 365 419 491 577 
1 4 10 21 38 61 87 118 160 206 249 296 358 430 495 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6_{2}.8_{2}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 31 4.662831710 25.042347226 8.193564274 0.061864549 0.063757816 0.170091802 0.123527901 0.381456076 0.317976421 0.000002797 0.221215748 0.195983454 0.159101733 -0.064911227 0.089341164 -0.110849149 0.412431836 0.198457844 -0.120452124 0.077453103 0.331260442 -0.002807317 0.369115381 -0.189585823 0.168589147 0.245567743 0.012766392 0.223244616 -0.177797783 0.273093010 0.263004900 0.218229527
# Graph Descriptor
# 55
# 3
# 0 0 0 
# 8
# 0 1 0
# 0 21 0
# 0 23 1
# 0 24 1
# 1 22 1
# 1 23 2
# 2 21 2
# 2 23 2

Viewer

55_3_49822 Dupes Run TOTOPOL

CIF file