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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_429865_bgbmin.cif
# energy = 0.847014
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           18.3746
_cell_length_b           4.2886
_cell_length_c           9.1370
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21619 0.27883 0.09854
O O_11_1 0.24407 1.00000 0.00000
O O_11_2 0.16617 0.50000 0.00000
O O_12_1 0.15951 0.08624 0.22054
O O_13_1 0.28896 0.52307 0.13777
Si Si2 0.07471 0.17762 0.17092
O O_22_1 0.07041 1.00000 0.00000
O O_22_2 0.00000 0.06420 0.26026
O O_23_1 0.07952 0.56097 0.22651
Si Si3 0.37424 0.68054 0.11742
O O_33_1 0.41967 0.50000 0.00000
O O_33_2 0.38312 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.847014

_iza_sc_FrameworkDensity = 33.333329

_iza_sc_avgTD10 = 1331.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 42 75 113 156 215 290 371 455 548 657 775 892 
1 4 10 24 47 77 117 171 234 298 375 472 574 671 773 897 
1 4 11 24 45 76 114 160 222 300 380 460 551 663 783 901

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8_{4}
4.6.4.8_{2}.8.8
4.8_{3}.6.6_{2}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 28 18.374572963 4.288559225 9.137005390 0.216185577 0.278833568 0.098538542 0.074709550 0.177616878 0.170923752 0.374237701 0.680542761 0.117415128 0.244071518 0.166174275 0.159511892 0.086236369 0.220538508 0.288957923 0.523065578 0.137774732 0.070413877 0.064200252 0.260259413 0.079520710 0.560972879 0.226505741 0.419669972 0.383120694 0.847013561
# Graph Descriptor
# 53
# 3
# 0 0 0 
# 9
# 0 6 0
# 0 7 0
# 0 0 1
# 0 0 2
# 1 6 1
# 1 21 1
# 1 3 2
# 2 7 2
# 2 8 2

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53_3_429865 Dupes Run TOTOPOL

CIF file