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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_565338_bgbmin.cif
# energy = 0.956762
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           30.3685
_cell_length_b           2.9112
_cell_length_c           6.7872
_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 0.04774 0.70037 0.24998
O O_11_1 0.04825 0.19706 0.37427
O O_11_2 0.00000 0.74182 0.14342
O O_12_1 0.09522 0.72945 0.14624
Si Si2 0.14316 0.68514 0.25000
O O_22_1 0.14555 0.18360 0.37310
O O_23_1 0.18596 0.68961 0.11751
Si Si3 0.22857 0.50000 0.00000
O O_33_1 0.25000 0.36927 0.25000

_iza_sc_Energy_eV_TO2 = 0.956762

_iza_sc_FrameworkDensity = 33.330453

_iza_sc_avgTD10 = 1274.200

loop_
_iza_sc_CoordinationSequence
1 4 8 14 28 55 96 148 206 269 341 424 516 616 721 829 
1 4 10 22 42 71 112 162 219 286 360 441 532 629 732 846 
1 4 12 30 58 93 134 183 242 310 386 468 554 648 754 870

loop_
_iza_sc_VertexSymbols
4.4.4.4.10.0
4.6.4.6.10.0
6_{2}.14_{4}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 25 30.368494631 2.911238492 6.787154470 0.047740407 0.700372038 0.249979715 0.143161098 0.685142246 0.249999020 0.228571678 0.048248162 0.197061991 0.374274786 0.741818661 0.143424052 0.095218340 0.729452155 0.146239460 0.145546999 0.183603957 0.373096832 0.185957427 0.689605103 0.117510230 0.369271558 0.956762480
# Graph Descriptor
# 53
# 3
# 0 0 3 
# 6
# 0 1 0
# 0 21 0
# 0 0 1
# 1 1 1
# 1 0 2
# 2 3 2

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53_3_565338 Dupes Run TOTOPOL

CIF file