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CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_3_2848_bgbmin.cif
# energy = 0.083475
#FD = 19.04 T-atoms/1000 Angstroms^3

_cell_length_a           10.2446
_cell_length_b           10.2446
_cell_length_c           24.0147
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15201 0.15187 0.06556
O O_11_1 0.18372 0.00000 0.08012
O O_11_2 0.00000 0.18318 0.08013
O O_11_3 0.17750 0.17750 0.00000
O O_12_1 0.24746 0.24773 0.10157
Si Si2 0.35764 0.35762 0.11680
O O_22_1 0.31659 0.50000 0.09200
O O_22_2 0.50000 0.31592 0.09215
O O_23_1 0.37056 0.37064 0.18343
Si Si3 0.13994 0.14046 0.25000
O O_33_1 0.18589 0.00000 0.22433
O O_33_2 0.00000 0.18929 0.22468
O O_33_3 0.25085 0.24915 0.25000

_iza_sc_Energy_eV_TO2 = 0.083475

_iza_sc_FrameworkDensity = 19.044757

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 31 10.244582180 24.014706979 0.152005471 0.151866331 0.065561658 0.357641970 0.357617885 0.116804157 0.139939994 0.140461774 0.249999974 0.183718366 0.080121735 0.183184052 0.080131726 0.177504995 0.247459167 0.247730892 0.101565319 0.316591755 0.091995599 0.315918959 0.092150193 0.370555220 0.370643897 0.183426620 0.185886213 0.224326005 0.189292808 0.224675884 0.249153734 0.083474514
# Graph Descriptor
# 119
# 3
# 0 0 0 
# 10
# 0 13 0
# 0 15 0
# 0 17 0
# 0 0 1
# 1 14 1
# 1 16 1
# 1 26 2
# 2 13 2
# 2 15 2
# 2 26 2

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119_3_2848 Dupes Run TOTOPOL

CIF file