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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_266324_bgbmin.cif
# energy = 0.755252
#FD = 21.89 T-atoms/1000 Angstroms^3

_cell_length_a           4.5835
_cell_length_b           5.0564
_cell_length_c           15.0010
_cell_angle_alpha        90.0000
_cell_angle_beta         52.0330
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32962 0.25011 0.08506
O O_11_1 0.50000 1.00000 0.50000
O O_11_2 0.50000 0.50000 0.50000
O O_12_1 0.45082 0.38031 0.16229
O O_12_2 0.09541 0.12703 0.33786
Si Si2 0.50000 0.25343 0.25000

_iza_sc_Energy_eV_TO2 = 0.755252

_iza_sc_FrameworkDensity = 21.890613

_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 14 4.583547124 5.056439133 15.000972326 0.908147125 0.329623329 0.250112515 0.085055625 0.253427773 0.450820647 0.380306820 0.162286487 0.095412608 0.127031538 0.337864735 0.755252109
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 15 0
# 0 17 0
# 0 0 1
# 0 3 1

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13_2_266324 Dupes Run TOTOPOL

CIF file