Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_123_5_31944_bgbmin.cif
# energy = 0.003630
#FD = 17.21 T-atoms/1000 Angstroms^3

_cell_length_a           17.9332
_cell_length_b           17.9332
_cell_length_c           14.4583
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22065 0.41675 0.10354
O O_11_1 0.25264 0.40294 0.00000
O O_11_2 0.18598 0.50000 0.11037
O O_12_1 0.15586 0.35622 0.12577
O O_13_1 0.28765 0.40821 0.17830
Si Si2 0.14810 0.26790 0.10422
O O_22_1 0.11683 0.25644 0.00000
O O_22_2 0.22927 0.22927 0.11345
O O_24_1 0.09114 0.22980 0.17721
Si Si3 0.29412 0.41414 0.29005
O O_33_1 0.30933 0.50000 0.31951
O O_33_2 0.36258 0.36258 0.32577
O O_35_1 0.21692 0.38567 0.33666
Si Si4 0.08576 0.20963 0.28623
O O_44_1 0.00000 0.18982 0.31224
O O_44_2 0.13845 0.13845 0.30897
O O_45_1 0.11287 0.28087 0.34668
Si Si5 0.18716 0.31444 0.39523
O O_55_1 0.16771 0.34018 0.50000
O O_55_2 0.25107 0.25107 0.39775

_iza_sc_Energy_eV_TO2 = 0.003630

_iza_sc_FrameworkDensity = 17.205103

_iza_sc_avgTD10 = 797.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 45 73 102 132 168 211 253 290 335 395 461 
1 4 9 16 28 48 71 98 134 175 213 243 282 346 417 475 
1 4 10 19 31 49 74 104 137 173 212 253 296 342 393 455 
1 4 10 20 34 53 78 105 131 161 198 244 300 361 421 480 
1 4 9 18 34 54 73 94 125 168 212 250 291 345 407 464

loop_
_iza_sc_VertexSymbols
4.4.4.5.8_{2}.12_{2}
4.4.4.5.6.8
4.4.5.8.6.8
4.8.4.8.5.8
4.5.4.8.4.8

#MMJT_TO_anneal_parms 52 17.933168883 14.458346990 0.220652392 0.416749777 0.103537944 0.148102540 0.267901940 0.104219698 0.294123178 0.414139155 0.290053863 0.085759891 0.209629518 0.286226065 0.187163651 0.314435692 0.395225231 0.252640824 0.402936053 0.185976024 0.110374409 0.155861253 0.356218308 0.125768089 0.287648966 0.408205506 0.178300261 0.116827489 0.256441186 0.229265204 0.113446959 0.091143063 0.229802382 0.177205021 0.309333960 0.319507593 0.362581613 0.325765750 0.216916481 0.385666115 0.336657732 0.189821987 0.312244928 0.138446452 0.308973733 0.112871824 0.280865191 0.346676619 0.167714547 0.340179585 0.251071192 0.397746567 0.003630176
# Graph Descriptor
# 123
# 5
# 0 0 0 0 0 
# 15
# 0 28 0
# 0 39 0
# 0 0 1
# 0 0 2
# 1 28 1
# 1 44 1
# 1 0 3
# 2 39 2
# 2 44 2
# 2 0 4
# 3 40 3
# 3 44 3
# 3 0 4
# 4 29 4
# 4 44 4

Viewer

123_5_31944 Dupes Run TOTOPOL

CIF file