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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_775637_bgbmin.cif
# energy = 0.035502
#FD = 17.56 T-atoms/1000 Angstroms^3

_cell_length_a           7.1851
_cell_length_b           7.0895
_cell_length_c           17.8827
_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 0.22005 0.27673 0.16056
O O_11_1 0.25000 0.26592 0.25000
O O_11_2 0.00000 0.28097 0.14153
O O_12_1 0.31260 0.09572 0.12171
O O_13_1 0.31601 0.46411 0.12812
Si Si2 0.50000 0.00000 0.08908
O O_22_1 0.50000 1.00000 0.00000
O O_23_1 0.50000 0.77684 0.10837
Si Si3 0.50000 0.55221 0.08946
O O_33_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.035502

_iza_sc_FrameworkDensity = 17.564367

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 21 7.185146871 7.089541665 17.882723458 0.220047267 0.276731700 0.160561246 0.000000016 0.089083463 0.552206095 0.089458767 0.265919591 0.280967702 0.141531075 0.312603357 0.095723078 0.121712342 0.316012373 0.464108397 0.128120642 0.776837734 0.108365416 0.035502474
# Graph Descriptor
# 53
# 3
# 0 12 12 
# 7
# 0 3 0
# 0 21 0
# 0 0 1
# 0 0 2
# 1 6 1
# 1 2 2
# 2 7 2

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53_3_775637 Dupes Run TOTOPOL

CIF file