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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_127395_bgbmin.cif
# energy = 0.453963
#FD = 24.68 T-atoms/1000 Angstroms^3

_cell_length_a           16.7094
_cell_length_b           18.7988
_cell_length_c           8.2553
_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 0.09041 0.07226 0.18097
O O_11_1 0.12561 0.06715 0.00000
O O_11_2 0.11791 0.00000 0.28730
O O_11_3 0.00000 0.06474 0.15624
O O_12_1 0.08591 0.15540 0.24908
Si Si2 0.14271 0.21239 0.32634
O O_22_1 0.11150 0.24048 0.50000
O O_23_1 0.20540 0.15664 0.34472
O O_23_2 0.17891 0.27592 0.20914
Si Si3 0.25000 0.16230 0.18286
O O_33_1 0.21133 0.17195 0.00000
O O_34_1 0.17420 0.39654 0.19309
Si Si4 0.09265 0.41445 0.31129
O O_44_1 0.10675 0.38835 0.50000
O O_44_2 0.08850 0.50000 0.31935
O O_44_3 0.00000 0.38892 0.24985

_iza_sc_Energy_eV_TO2 = 0.453963

_iza_sc_FrameworkDensity = 24.680453

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502 
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 11 22 37 57 80 109 143 181 225 270 320 375 433 498 
1 4 9 19 37 59 82 110 143 179 221 268 318 374 437 502

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.4.8_{2}
4.8_{2}.6.6_{3}.6.6_{3}
4.8_{2}.6.6_{3}.6.6_{3}
4.6_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 43 16.709411524 18.798820645 8.255342452 0.090405234 0.072257705 0.180968408 0.142707692 0.212389034 0.326341198 0.249998498 0.162300512 0.182861526 0.092648102 0.414449487 0.311290493 0.125610212 0.067153723 0.117909284 0.287296039 0.064741855 0.156244988 0.085913069 0.155399058 0.249084241 0.111497942 0.240482740 0.205404206 0.156644274 0.344717618 0.178905416 0.275915331 0.209137049 0.211333353 0.171954633 0.174200711 0.396543364 0.193088928 0.106747758 0.388351371 0.088497481 0.319352986 0.388915797 0.249848623 0.453962583
# Graph Descriptor
# 65
# 4
# 0 0 0 0 
# 12
# 0 20 0
# 0 22 0
# 0 24 0
# 0 0 1
# 1 21 1
# 1 0 2
# 1 3 2
# 2 20 2
# 2 3 3
# 3 21 3
# 3 23 3
# 3 24 3

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65_4_127395 Dupes Run TOTOPOL

CIF file