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CIF file

# This CIF file was created by TO_anneal version 1.009

data_53_2_764_bgbmin.cif
# energy = 0.005134
#FD = 20.03 T-atoms/1000 Angstroms^3

_cell_length_a           8.0367
_cell_length_b           7.0524
_cell_length_c           14.0935
_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 0.18905 0.96876 0.14097
O O_11_1 0.25000 0.98277 0.25000
O O_11_2 0.00000 0.88884 0.13741
O O_12_1 0.19603 0.17742 0.09290
O O_12_2 0.31064 0.82611 0.08318
Si Si2 0.31128 0.28846 0.01655
O O_22_1 0.23819 0.50000 0.00000
O O_22_2 0.50000 0.30206 0.05645

_iza_sc_Energy_eV_TO2 = 0.005134

_iza_sc_FrameworkDensity = 20.030112

_iza_sc_avgTD10 = 882.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510 
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
4.4.6_{3}.8_{3}.6_{3}.8_{3}

#MMJT_TO_anneal_parms 21 8.036735913 7.052433718 14.093468556 0.189048380 0.968763293 0.140972388 0.311278206 0.288456595 0.016548760 0.982771290 0.888843277 0.137405393 0.196025388 0.177424894 0.092895467 0.310640924 0.826114825 0.083181412 0.238189683 0.302062995 0.056447555 0.005133622
# Graph Descriptor
# 53
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 1 1
# 0 7 1
# 1 7 1
# 1 24 1

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53_2_764 Dupes Run TOTOPOL

CIF file