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CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_4_208940_bgbmin.cif
# energy = 0.005018
#FD = 19.78 T-atoms/1000 Angstroms^3

_cell_length_a           14.1303
_cell_length_b           8.1118
_cell_length_c           14.1147
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26394 0.18745 0.10778
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.30374 0.00000 0.10737
O O_12_1 0.16320 0.19341 0.16258
O O_13_1 0.33893 0.30634 0.16154
Si Si2 0.10824 0.31257 0.23658
O O_22_1 0.10890 0.50000 0.19673
O O_22_2 0.00000 0.24995 0.24852
O O_24_1 0.16105 0.30632 0.33847
Si Si3 0.39180 0.31256 0.26342
O O_33_1 0.39127 0.50000 0.30322
O O_33_2 0.50000 0.24969 0.25139
O O_34_1 0.33685 0.19353 0.33746
Si Si4 0.23610 0.18745 0.39224
O O_44_1 0.25000 0.25000 0.50000
O O_44_2 0.19633 0.00000 0.39263

_iza_sc_Energy_eV_TO2 = 0.005018

_iza_sc_FrameworkDensity = 19.779330

_iza_sc_avgTD10 = 882.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510 
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504 
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504 
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 39 14.130332373 8.111763062 14.114671326 0.263936666 0.187445125 0.107779848 0.108244273 0.312573182 0.236577080 0.391799218 0.312555744 0.263418983 0.236097024 0.187446692 0.392236800 0.303736792 0.107373055 0.163197188 0.193411201 0.162582868 0.338932138 0.306335599 0.161544894 0.108901539 0.196725210 0.249945742 0.248521316 0.161053673 0.306316128 0.338473046 0.391267778 0.303222381 0.249692753 0.251394352 0.336854812 0.193529750 0.337456445 0.196328900 0.392629372 0.005018313
# Graph Descriptor
# 59
# 4
# 0 0 0 0 
# 12
# 0 13 0
# 0 23 0
# 0 0 1
# 0 0 2
# 1 24 1
# 1 25 1
# 1 0 3
# 2 24 2
# 2 26 2
# 2 0 3
# 3 14 3
# 3 23 3

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59_4_208940 Dupes Run TOTOPOL

CIF file