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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_673241_bgbmin.cif
# energy = 0.053398
#FD = 20.14 T-atoms/1000 Angstroms^3

_cell_length_a           35.2313
_cell_length_b           8.5812
_cell_length_c           5.2563
_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 0.20707 0.18516 0.00000
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.20935 0.00000 0.00000
O O_13_1 0.18434 0.23839 0.25035
Si Si2 0.04572 0.32454 0.00000
O O_22_1 0.00000 0.33944 0.00000
O O_22_2 0.06409 0.50000 0.00000
O O_24_1 0.05808 0.22664 0.24977
Si Si3 0.16628 0.31688 0.50000
O O_33_1 0.17608 0.50000 0.50000
O O_34_1 0.12086 0.29105 0.50000
Si Si4 0.08281 0.18542 0.50000
O O_44_1 0.09358 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.053398

_iza_sc_FrameworkDensity = 20.137034

_iza_sc_avgTD10 = 1013.250

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 167 211 260 315 374 439 509 585 
1 4 11 24 43 66 93 127 168 212 259 314 377 442 509 585 
1 4 12 25 44 67 94 128 169 213 260 315 374 439 509 585 
1 4 12 25 42 65 95 129 166 210 262 317 374 439 509 585

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6.6_{2}.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 24 35.231308240 8.581208933 5.256264818 0.207073659 0.185155252 0.045715574 0.324541752 0.166282191 0.316879340 0.082811649 0.185420324 0.209353926 0.184336212 0.238394529 0.250354729 0.339438108 0.064085661 0.058084372 0.226640906 0.249772086 0.176080280 0.120864039 0.291048625 0.093581928 0.053397615
# Graph Descriptor
# 65
# 4
# 16 16 17 17 
# 9
# 0 3 0
# 0 10 0
# 0 0 2
# 1 4 1
# 1 12 1
# 1 0 3
# 2 13 2
# 2 0 3
# 3 11 3

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65_4_673241 Dupes Run TOTOPOL

CIF file