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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_196701_bgbmin.cif
# energy = 0.914883
#FD = 33.04 T-atoms/1000 Angstroms^3

_cell_length_a           13.3993
_cell_length_b           3.9085
_cell_length_c           11.3925
_cell_angle_alpha        90.0000
_cell_angle_beta         37.5010
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27205 0.24902 0.13976
O O_11_1 0.15603 0.00033 0.32509
O O_12_1 0.33459 0.00010 0.34908
O O_12_2 0.41390 0.00007 0.44604
Si Si2 0.50000 0.16292 0.25000

_iza_sc_Energy_eV_TO2 = 0.914883

_iza_sc_FrameworkDensity = 33.037646

_iza_sc_avgTD10 = 958.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 10 24 40 64 90 120 160 200 244 300 354 412 484 552

loop_
_iza_sc_VertexSymbols
4.8_{6}.6.6.6.6
4.4.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 17 13.399312659 3.908533915 11.392483134 0.654516534 0.272050930 0.249021787 0.139763400 0.162920445 0.156026405 0.000329050 0.325087926 0.334586939 0.000097500 0.349075304 0.413899509 0.000068673 0.446042549 0.914882801
# Graph Descriptor
# 15
# 2
# 0 2 
# 3
# 0 7 0
# 0 3 1
# 0 13 1

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15_2_196701 Dupes Run TOTOPOL

CIF file