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CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_4_279599_bgbmin.cif
# energy = 0.005391
#FD = 16.84 T-atoms/1000 Angstroms^3

_cell_length_a           13.7538
_cell_length_b           10.0892
_cell_length_c           13.6931
_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 0.11167 0.15082 0.00204
O O_11_1 0.13439 0.00000 -0.03176
O O_11_2 0.00000 0.16146 0.03893
O O_12_1 0.18364 0.19189 0.09078
O O_12_2 0.37161 0.24970 0.08926
Si Si2 0.28958 0.15122 0.13337
O O_22_1 0.31458 0.00000 0.10233
O O_23_1 0.28932 0.16343 0.25081
Si Si3 0.24923 0.15107 0.36111
O O_33_1 0.21504 0.00000 0.38190
O O_34_1 0.15768 0.25047 0.37572
O O_34_2 0.33523 0.19157 0.43608
Si Si4 0.11672 0.34837 0.46011
O O_44_1 0.14461 0.50000 0.43329
O O_44_2 0.00000 0.33320 0.46736

_iza_sc_Energy_eV_TO2 = 0.005391

_iza_sc_FrameworkDensity = 16.841087

_iza_sc_avgTD10 = 750.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 68 96 126 155 191 234 277 322 373 429 
1 4 9 18 32 50 71 94 122 157 195 232 273 324 378 431 
1 4 9 18 32 50 71 94 122 157 195 232 273 324 378 431 
1 4 9 18 32 48 68 96 126 155 191 234 277 322 373 429

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 42 13.753768732 10.089195971 13.693094142 0.111665587 0.150815449 0.002044451 0.289578733 0.151217947 0.133365444 0.249225578 0.151070453 0.361105372 0.116715943 0.348373481 0.460111203 0.134394509 -0.031759626 0.161456234 0.038934342 0.183642187 0.191892263 0.090778025 0.371606227 0.249700965 0.089259606 0.314581327 0.102331755 0.289315076 0.163432988 0.250805014 0.215037555 0.381903033 0.157680307 0.250467632 0.375720100 0.335225556 0.191565924 0.436080415 0.144613664 0.433289677 0.333202212 0.467356422 0.005391293
# Graph Descriptor
# 59
# 4
# 0 0 0 0 
# 11
# 0 23 0
# 0 25 0
# 0 0 1
# 0 13 1
# 1 23 1
# 1 0 2
# 2 23 2
# 2 0 3
# 2 14 3
# 3 24 3
# 3 25 3

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59_4_279599 Dupes Run TOTOPOL

CIF file