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CIF file

# This CIF file was created by TO_anneal version 1.011

data_53_3_235833_bgbmin.cif
# energy = 0.131141
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           16.4279
_cell_length_b           4.0909
_cell_length_c           10.7135
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25304 0.24796 0.12056
O O_11_1 0.25000 0.04057 0.25000
O O_11_2 0.25394 1.00000 0.00000
O O_12_1 0.16615 0.44411 0.12211
O O_13_1 0.33329 0.50453 0.12300
Si Si2 0.08418 0.21292 0.12707
O O_22_1 0.08352 1.00000 0.00000
O O_22_2 0.00000 0.42393 0.13007
O O_23_1 0.08705 -0.02185 0.24957
Si Si3 0.41336 0.76147 0.12314
O O_33_1 0.41271 1.00000 0.00000
O O_33_2 0.50000 0.56461 0.12202

_iza_sc_Energy_eV_TO2 = 0.131141

_iza_sc_FrameworkDensity = 33.333327

_iza_sc_avgTD10 = 1398.667

loop_
_iza_sc_CoordinationSequence
1 4 11 27 53 88 132 181 237 307 383 459 541 641 748 856 
1 4 9 21 47 81 119 171 236 299 362 442 536 632 732 842 
1 4 10 24 52 90 133 186 245 304 373 458 551 644 743 858

loop_
_iza_sc_VertexSymbols
4.8_{2}.8.8_{3}.8_{2}.8_{3}
4.4.4.8_{5}.8.8
4.8_{2}.4.8_{3}.8_{2}.8_{3}

#MMJT_TO_anneal_parms 29 16.427947655 4.090880499 10.713527317 0.253039731 0.247958367 0.120555247 0.084175774 0.212917134 0.127066044 0.413361522 0.761470374 0.123138689 0.040571315 0.253944717 0.166152656 0.444107346 0.122108194 0.333285009 0.504525557 0.123002454 0.083516225 0.423933682 0.130074608 0.087054523 -0.021845658 0.249566701 0.412714904 0.564608862 0.122022425 0.131140688
# Graph Descriptor
# 53
# 3
# 0 0 0 
# 9
# 0 3 0
# 0 6 0
# 0 0 1
# 0 0 2
# 1 6 1
# 1 21 1
# 1 5 2
# 2 8 2
# 2 24 2

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53_3_235833 Dupes Run TOTOPOL

CIF file