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CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_4_280416_bgbmin.cif
# energy = 0.003100
#FD = 19.36 T-atoms/1000 Angstroms^3

_cell_length_a           19.7635
_cell_length_b           8.5077
_cell_length_c           9.8319
_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 0.08046 0.17819 0.15273
O O_11_1 0.09886 0.00000 0.19817
O O_11_2 0.00000 0.20728 0.16909
O O_12_1 0.12064 0.30164 0.24877
O O_13_1 0.10230 0.20569 -0.00443
Si Si2 0.17373 0.32100 0.37311
O O_22_1 0.17116 0.50000 0.42941
O O_24_1 0.24924 0.28155 0.31918
O O_24_2 0.15390 0.20076 0.49470
Si Si3 0.42319 0.18039 0.12625
O O_33_1 0.42114 0.00000 0.07415
O O_33_2 0.50000 0.22695 0.16782
O O_34_1 0.37423 0.20007 0.25715
Si Si4 0.32848 0.32054 0.34527
O O_44_1 0.34440 0.50000 0.29902

_iza_sc_Energy_eV_TO2 = 0.003100

_iza_sc_FrameworkDensity = 19.356863

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 42 19.763526972 8.507736098 9.831879440 0.080459571 0.178185882 0.152728883 0.173730393 0.320997930 0.373107439 0.423191806 0.180386419 0.126252873 0.328484105 0.320543069 0.345272171 0.098863611 0.198174610 0.207275313 0.169092057 0.120641189 0.301637645 0.248769322 0.102302828 0.205687419 -0.004429428 0.171155007 0.429410609 0.249237019 0.281551674 0.319183324 0.153896645 0.200758850 0.494700734 0.421135299 0.074151563 0.226950983 0.167818093 0.374229188 0.200073623 0.257145175 0.344402136 0.299022929 0.003100265
# Graph Descriptor
# 59
# 4
# 0 0 0 0 
# 11
# 0 23 0
# 0 25 0
# 0 0 1
# 0 13 2
# 1 24 1
# 1 0 3
# 1 14 3
# 2 23 2
# 2 26 2
# 2 0 3
# 3 24 3

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59_4_280416 Dupes Run TOTOPOL

CIF file