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CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_4_253313_bgbmin.cif
# energy = 0.003907
#FD = 22.13 T-atoms/1000 Angstroms^3

_cell_length_a           36.2325
_cell_length_b           8.1347
_cell_length_c           4.9068
_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 0.20776 0.18654 0.00284
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.20618 0.00000 0.11861
O O_12_1 0.19179 0.19116 -0.30526
O O_12_2 0.31707 0.19461 0.80527
Si Si2 0.33243 0.18681 0.49510
O O_22_1 0.32919 0.00000 0.38177
O O_23_1 0.37511 0.24552 0.48759
Si Si3 0.41772 0.18650 0.49560
O O_33_1 0.42081 0.00000 0.38175
O O_34_1 0.05746 0.19265 -0.30727
O O_34_2 0.43252 0.19347 0.80717
Si Si4 0.04248 0.18680 0.00408
O O_44_1 0.04503 0.00000 0.11835
O O_44_2 0.00000 0.24848 0.01350

_iza_sc_Energy_eV_TO2 = 0.003907

_iza_sc_FrameworkDensity = 22.126363

_iza_sc_avgTD10 = 979.750

loop_
_iza_sc_CoordinationSequence
1 4 12 25 42 65 93 124 162 205 250 303 361 425 493 567 
1 4 11 24 43 64 91 126 161 202 253 306 361 425 493 562 
1 4 11 24 41 64 92 123 161 204 253 306 361 425 493 562 
1 4 11 24 41 62 90 125 163 204 253 306 361 425 493 562

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 40 36.232458432 8.134690832 4.906830814 0.207757056 0.186540364 0.002844171 0.332425210 0.186806991 0.495096253 0.417715879 0.186496853 0.495603351 0.042479379 0.186797812 0.004081387 0.206177877 0.118607486 0.191786564 0.191160642 -0.305256140 0.317070075 0.194609733 0.805265857 0.329193683 0.381772291 0.375107012 0.245518119 0.487592107 0.420806976 0.381748824 0.057462317 0.192651807 -0.307269181 0.432522964 0.193471163 0.807171702 0.045031743 0.118345156 0.248476769 0.013495872 0.003906591
# Graph Descriptor
# 59
# 4
# 0 0 0 0 
# 11
# 0 13 0
# 0 23 0
# 0 13 1
# 0 14 1
# 1 23 1
# 1 0 2
# 2 23 2
# 2 13 3
# 2 14 3
# 3 23 3
# 3 25 3

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59_4_253313 Dupes Run TOTOPOL

CIF file