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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_202318_bgbmin.cif
# energy = 0.121761
#FD = 24.72 T-atoms/1000 Angstroms^3

_cell_length_a           10.0953
_cell_length_b           9.4451
_cell_length_c           10.1814
_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 0.15082 0.07459 0.14310
O O_11_1 0.25000 -0.00780 0.25000
O O_11_2 0.12958 1.00000 0.00000
O O_11_3 0.00000 0.10590 0.19868
O O_12_1 0.23383 0.21594 0.10920
Si Si2 0.36215 0.17279 0.01587
O O_22_1 0.37509 1.00000 0.00000
O O_22_2 0.50000 0.23314 0.07593
O O_23_1 0.34239 0.25422 -0.12328
Si Si3 0.35126 0.57416 0.13843
O O_33_1 0.25000 0.52013 0.25000
O O_33_2 0.31313 0.50000 0.00000
O O_33_3 0.50000 0.52958 0.17985

_iza_sc_Energy_eV_TO2 = 0.121761

_iza_sc_FrameworkDensity = 24.721433

_iza_sc_avgTD10 = 1006.667

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 56 85 122 165 211 260 319 385 451 524 607 
1 4 9 19 37 61 90 126 166 211 266 323 382 452 526 603 
1 4 10 23 44 69 98 134 177 224 275 333 398 469 543 622

loop_
_iza_sc_VertexSymbols
4.6.4.6.8.8_{4}
4.4.4.8_{4}.6.8_{2}
4.8_{2}.4.8_{5}.8.8_{2}

#MMJT_TO_anneal_parms 29 10.095328669 9.445148697 10.181419596 0.150815745 0.074587686 0.143104356 0.362154345 0.172785938 0.015870223 0.351263616 0.574162724 0.138427941 -0.007797327 0.129580305 0.105901111 0.198680774 0.233834716 0.215943856 0.109198135 0.375089608 0.233138651 0.075934451 0.342387439 0.254220016 -0.123277902 0.520132025 0.313125443 0.529584685 0.179849153 0.121760716
# Graph Descriptor
# 53
# 3
# 0 0 0 
# 10
# 0 3 0
# 0 6 0
# 0 21 0
# 0 0 1
# 1 6 1
# 1 24 1
# 1 7 2
# 2 3 2
# 2 7 2
# 2 24 2

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53_3_202318 Dupes Run TOTOPOL

CIF file