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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_3_7229_bgbmin.cif
# energy = 0.014865
#FD = 18.09 T-atoms/1000 Angstroms^3

_cell_length_a           8.9508
_cell_length_b           28.1901
_cell_length_c           7.0118
_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 0.17239 0.37525 0.23019
O O_11_1 0.17979 0.37571 0.00000
O O_11_2 0.00000 0.37065 0.29787
O O_12_1 0.23308 0.16944 0.30963
O O_13_1 0.25670 0.07588 0.31148
Si Si2 0.17982 0.19723 0.50000
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.00000 0.20134 0.50000
Si Si3 0.16978 0.05731 0.50000
O O_33_1 0.00000 0.07747 0.50000
O O_33_2 0.16663 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.014865

_iza_sc_FrameworkDensity = 18.086987

_iza_sc_avgTD10 = 863.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 141 179 223 269 318 372 430 495 
1 4 11 22 37 58 81 109 143 178 220 267 317 375 435 498 
1 4 10 21 36 55 80 110 144 181 222 267 317 374 432 493

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{3}.8_{3}
4.6_{2}.6.6_{2}.6.6_{2}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 23 8.950781871 28.190069841 7.011753430 0.172388551 0.375245421 0.230192814 0.179818809 0.197227863 0.169780823 0.057308768 0.179788664 0.375712697 0.370648262 0.297870908 0.233076748 0.169441302 0.309625581 0.256698904 0.075878195 0.311481942 0.201340201 0.077466293 0.166625383 0.014865498
# Graph Descriptor
# 65
# 3
# 0 17 17 
# 8
# 0 20 0
# 0 24 0
# 0 3 1
# 0 3 2
# 1 3 1
# 1 5 1
# 2 5 2
# 2 11 2

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65_3_7229 Dupes Run TOTOPOL

CIF file