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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_569507_bgbmin.cif
# energy = 0.161310
#FD = 19.73 T-atoms/1000 Angstroms^3

_cell_length_a           12.1809
_cell_length_b           18.8638
_cell_length_c           7.9419
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.08011 0.18372
O O_11_1 0.21136 0.10887 0.00000
O O_11_2 0.20428 0.00000 0.21267
O O_13_1 0.20721 0.13057 0.32843
O O_14_1 0.11352 0.42024 0.19380
Si Si2 0.00000 0.26756 0.50000
O O_23_1 0.08590 0.20507 0.50000
O O_24_1 0.00000 0.31357 0.32761
Si Si3 0.19375 0.17521 0.50000
O O_33_1 0.25000 0.25000 0.50000
Si Si4 0.00000 0.37377 0.18175
O O_44_1 0.00000 0.33440 0.00000

_iza_sc_Energy_eV_TO2 = 0.161310

_iza_sc_FrameworkDensity = 19.727518

_iza_sc_avgTD10 = 910.333

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 61 88 116 149 190 237 289 340 391 453 528 
1 4 12 24 38 52 88 118 150 192 232 278 340 402 468 522 
1 4 12 23 38 59 82 119 155 191 231 283 338 404 464 527 
1 4 10 19 34 60 89 118 144 179 238 296 342 389 442 520

loop_
_iza_sc_VertexSymbols
4.5.4.6.6.8_{2}
5.5.5.5.10_{2}.10_{4}
5.8.5.8.5_{2}.6
4.5.4.5.6.8_{2}

#MMJT_TO_anneal_parms 26 12.180879801 18.863786375 7.941865606 0.249995369 0.080112589 0.183716814 0.267556698 0.193745455 0.175214888 0.373773582 0.181753934 0.211357956 0.108870125 0.204282681 0.212669997 0.207209442 0.130571715 0.328427837 0.113516765 0.420235577 0.193795983 0.085901307 0.205066842 0.313573755 0.327613366 0.334397980 0.161309927
# Graph Descriptor
# 65
# 4
# 0 5 17 20 
# 8
# 0 20 0
# 0 22 0
# 0 0 2
# 0 3 3
# 1 0 2
# 1 0 3
# 2 3 2
# 3 4 3

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65_4_569507 Dupes Run TOTOPOL

CIF file