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CIF file

# This CIF file was created by TO_anneal version 1.009

data_130_2_31105_bgbmin.cif
# energy = 0.009123
#FD = 19.37 T-atoms/1000 Angstroms^3

_cell_length_a           13.4304
_cell_length_b           13.4304
_cell_length_c           9.1611
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n c c:1'
_symmetry_Int_Tables_number 130

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26587 0.09641 0.08425
O O_12_1 0.18343 0.18342 0.08712
O O_12_2 0.29490 0.06577 0.24994
O O_12_3 0.13550 0.36453 0.00015
O O_12_4 0.00002 0.22143 0.00004
Si Si2 0.09643 0.26586 0.08439

_iza_sc_Energy_eV_TO2 = 0.009123

_iza_sc_FrameworkDensity = 19.365186

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 13.430420459 9.161130991 0.265872545 0.096407563 0.084248494 0.096425082 0.265864272 0.084386705 0.183431942 0.183418712 0.087121183 0.294904244 0.065765132 0.249941502 0.135495790 0.364527978 0.000148571 0.000019282 0.221432614 0.000040535 0.009122570
# Graph Descriptor
# 130
# 2
# 0 0 
# 4
# 0 0 1
# 0 13 1
# 0 18 1
# 0 23 1

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130_2_31105 Dupes Run TOTOPOL

CIF file