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CIF file

# This CIF file was created by TO_anneal version 1.009

data_52_2_39157_bgbmin.cif
# energy = 0.131907
#FD = 24.66 T-atoms/1000 Angstroms^3

_cell_length_a           8.0336
_cell_length_b           15.4484
_cell_length_c           5.2272
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n a'
_symmetry_Int_Tables_number 52

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37690 0.08447 0.25354
O O_11_1 0.25000 0.00000 0.25741
O O_12_1 0.25373 0.16093 0.24809
O O_12_2 0.49125 0.09495 0.00001
O O_12_3 0.00000 0.09589 0.50000
Si Si2 0.05667 0.14976 0.24781
O O_22_1 0.00000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.131907

_iza_sc_FrameworkDensity = 24.663384

_iza_sc_avgTD10 = 1025.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 67 96 130 170 214 264 319 380 445 516 592 
1 4 12 24 42 66 96 130 170 214 264 318 378 444 516 592

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 20 8.033643876 15.448420148 5.227218633 0.376901036 0.084467050 0.253542988 0.056674073 0.149764400 0.247808391 0.257412522 0.253726657 0.160934988 0.248094555 0.491250990 0.094954112 0.000010855 0.000001806 0.095888333 0.499995736 0.000002271 0.131906680
# Graph Descriptor
# 52
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 14 1
# 0 15 1
# 1 5 1

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52_2_39157 Dupes Run TOTOPOL

CIF file