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CIF file

# This CIF file was created by TO_anneal version 1.009

data_64_2_4961_bgbmin.cif
# energy = 0.019799
#FD = 17.92 T-atoms/1000 Angstroms^3

_cell_length_a           8.6272
_cell_length_b           20.7065
_cell_length_c           9.9979
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c e'
_symmetry_Int_Tables_number 64

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18714 0.05564 0.10080
O O_11_1 0.25000 0.04086 0.25000
O O_11_2 0.24871 0.50000 0.50000
O O_11_3 0.00000 0.05601 0.10161
O O_12_1 0.24992 0.12517 0.05062
Si Si2 0.18745 0.19476 0.39941
O O_22_1 0.25000 0.20953 0.25000
O O_22_2 0.25000 0.25000 0.00000
O O_22_3 0.00000 0.19475 0.39937

_iza_sc_Energy_eV_TO2 = 0.019799

_iza_sc_FrameworkDensity = 17.917109

_iza_sc_avgTD10 = 887.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 82 112 145 184 228 275 328 385 446 512 
1 4 11 22 38 59 83 113 147 186 230 278 330 386 448 513

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

#MMJT_TO_anneal_parms 19 8.627161983 20.706501149 9.997867478 0.187141614 0.055643817 0.100798128 0.187453213 0.194758007 0.399408714 0.040860881 0.248710869 0.056005342 0.101606674 0.249924912 0.125173948 0.050624585 0.209530253 0.194749567 0.399366640 0.019799367
# Graph Descriptor
# 64
# 2
# 0 0 
# 7
# 0 9 0
# 0 10 0
# 0 24 0
# 0 9 1
# 1 9 1
# 1 19 1
# 1 24 1

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64_2_4961 Dupes Run TOTOPOL

CIF file