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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_3_7144_bgbmin.cif
# energy = 0.013993
#FD = 18.06 T-atoms/1000 Angstroms^3

_cell_length_a           28.1824
_cell_length_b           8.9502
_cell_length_c           7.0254
_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 0.12460 0.17281 0.22967
O O_11_1 0.12420 0.18194 0.00000
O O_11_2 0.12903 0.00000 0.29560
O O_12_1 0.16927 0.26632 0.31048
O O_13_1 0.07578 0.24342 0.31175
Si Si2 0.19718 0.32009 0.50000
O O_22_1 0.25000 0.25000 0.50000
O O_22_2 0.20110 0.50000 0.50000
Si Si3 0.05731 0.33044 0.50000
O O_33_1 0.00000 0.33444 0.50000
O O_33_2 0.07766 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.013993

_iza_sc_FrameworkDensity = 18.057928

_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 28.182369656 8.950223886 7.025393568 0.124595807 0.172813266 0.229669696 0.197182021 0.320088279 0.057306168 0.330437291 0.124203366 0.181941094 0.129031968 0.295599028 0.169265836 0.266318792 0.310482504 0.075777642 0.243417087 0.311753507 0.201102088 0.334437795 0.077663817 0.013993228
# Graph Descriptor
# 65
# 3
# 0 17 17 
# 8
# 0 20 0
# 0 22 0
# 0 0 1
# 0 0 2
# 1 3 1
# 1 13 1
# 2 5 2
# 2 13 2

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65_3_7144 Dupes Run TOTOPOL

CIF file