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CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_4_272525_bgbmin.cif
# energy = 0.005585
#FD = 19.43 T-atoms/1000 Angstroms^3

_cell_length_a           15.9157
_cell_length_b           20.4665
_cell_length_c           5.0571
_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 0.31211 0.18770 0.01547
O O_11_1 0.25000 0.25000 0.00000
O O_12_1 0.26125 0.12181 -0.05933
O O_13_1 0.11019 0.30181 0.18775
O O_13_2 0.34843 0.18088 0.31278
Si Si2 0.18139 0.07500 0.00000
O O_22_1 0.20744 0.00000 -0.06144
O O_24_1 0.10476 0.09614 -0.19425
O O_24_2 0.34696 0.41880 0.69299
Si Si3 0.09824 0.27398 0.48547
O O_33_1 0.00000 0.27619 0.56732
O O_34_1 0.36767 0.30052 0.49768
Si Si4 0.40268 0.37483 0.49258
O O_44_1 0.50000 0.37580 0.58673

_iza_sc_Energy_eV_TO2 = 0.005585

_iza_sc_FrameworkDensity = 19.425692

_iza_sc_avgTD10 = 926.250

loop_
_iza_sc_CoordinationSequence
1 4 12 21 39 63 85 117 154 192 242 286 333 401 472 535 
1 4 12 25 38 57 86 119 158 194 233 285 343 407 471 530 
1 4 11 22 38 63 91 115 147 195 244 291 336 394 464 538 
1 4 11 22 38 58 86 121 156 191 229 284 352 411 471 527

loop_
_iza_sc_VertexSymbols
5.6.5.6.5_{2}.6
5.6.5.6.6.12_{6}
4.6_{2}.5.6.5.6
4.6_{2}.5.6.5.6

#MMJT_TO_anneal_parms 39 15.915728243 20.466476639 5.057127184 0.312113358 0.187697804 0.015473888 0.181388207 0.074996090 0.000001307 0.098241957 0.273983202 0.485472982 0.402675339 0.374831695 0.492583394 0.261247227 0.121810050 -0.059325024 0.110193820 0.301806397 0.187750152 0.348426912 0.180875792 0.312779579 0.207437532 -0.061444655 0.104756785 0.096135994 -0.194245686 0.346962553 0.418801161 0.692986075 0.276188331 0.567321966 0.367674714 0.300515446 0.497680317 0.375802611 0.586734702 0.005585360
# Graph Descriptor
# 59
# 4
# 0 0 0 0 
# 10
# 0 13 0
# 0 0 1
# 0 13 2
# 0 14 2
# 1 23 1
# 1 13 3
# 1 14 3
# 2 25 2
# 2 14 3
# 3 26 3

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59_4_272525 Dupes Run TOTOPOL

CIF file