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CIF file

# This CIF file was created by TO_anneal version 1.009

data_9_2_441_bgbmin.cif
# energy = 0.483694
#FD = 27.61 T-atoms/1000 Angstroms^3

_cell_length_a           11.5244
_cell_length_b           7.5261
_cell_length_c           8.4633
_cell_angle_alpha        90.0000
_cell_angle_beta         156.7477
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c'
_symmetry_Int_Tables_number 9

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.20215 0.00000
O O_11_1 0.32940 0.24999 0.44909
O O_12_1 0.12267 0.00060 0.13469
O O_12_2 0.44443 0.15901 0.28399
Si Si2 0.36558 0.15373 0.00033
O O_22_1 0.64363 0.17575 0.22336

_iza_sc_Energy_eV_TO2 = 0.483694

_iza_sc_FrameworkDensity = 27.606228

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 20 11.524373588 7.526084981 8.463324363 2.735763920 0.202148304 0.365577275 0.153729812 0.000334105 0.329404128 0.249986944 0.449087532 0.122671105 0.000595509 0.134688243 0.444433242 0.159013374 0.283993368 0.643630016 0.175749322 0.223363134 0.483693836
# Graph Descriptor
# 9
# 2
# 0 0 
# 4
# 0 15 0
# 0 9 1
# 0 18 1
# 1 15 1

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9_2_441 Dupes Run TOTOPOL

CIF file