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CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_4_442377_bgbmin.cif
# energy = 0.486290
#FD = 20.67 T-atoms/1000 Angstroms^3

_cell_length_a           9.2858
_cell_length_b           13.5203
_cell_length_c           7.7085
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26440 0.27219 0.20426
O O_11_1 0.25000 0.25000 0.00000
O O_12_1 0.35530 0.17343 0.22803
O O_13_1 0.35272 0.37753 0.19199
O O_14_1 0.12869 0.27650 0.35153
Si Si2 0.50000 0.10966 0.24591
O O_22_1 0.50000 0.00000 0.15392
O O_24_1 0.50000 0.09963 0.43584
Si Si3 0.50000 0.39769 0.29502
O O_33_1 0.50000 0.50000 0.40480
O O_34_1 0.50000 0.30882 0.40391
Si Si4 0.50000 0.21343 0.50000

_iza_sc_Energy_eV_TO2 = 0.486290

_iza_sc_FrameworkDensity = 20.666155

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 57 80 112 144 178 224 273 320 373 436 504 
1 4 10 21 37 57 81 109 144 184 222 266 322 379 435 497 
1 4 10 21 37 57 81 109 144 184 222 266 322 379 435 497 
1 4 10 20 36 58 80 108 146 182 222 268 318 380 436 494

loop_
_iza_sc_VertexSymbols
4_{2}.6_{2}.6.6_{2}.6.6_{2}
4.8_{3}.4.8_{3}.4.8_{4}
4.8_{3}.4.8_{3}.4.8_{4}
4_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 27 9.285759570 13.520260102 7.708463550 0.264397514 0.272186325 0.204258846 0.109656779 0.245909847 0.397693674 0.295017642 0.213433519 0.499996326 0.355299997 0.173428504 0.228027776 0.352716997 0.377533179 0.191985417 0.128689050 0.276504075 0.351530226 0.153916437 0.099627544 0.435840171 0.404795195 0.308824936 0.403907212 0.486289533
# Graph Descriptor
# 59
# 4
# 0 10 10 10 
# 8
# 0 13 0
# 0 0 1
# 0 0 2
# 0 12 3
# 1 3 1
# 1 0 3
# 2 4 2
# 2 0 3

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59_4_442377 Dupes Run TOTOPOL

CIF file