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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_3643_bgbmin.cif
# energy = 0.341889
#FD = 29.66 T-atoms/1000 Angstroms^3

_cell_length_a           8.7177
_cell_length_b           8.7177
_cell_length_c           7.0987
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17845 0.04499 0.20674
O O_11_1 0.50000 0.50000 0.31073
O O_12_1 0.17086 0.22383 0.27341
O O_12_2 0.48673 0.22869 0.49999
O O_12_3 0.24622 0.45378 0.11105
Si Si2 0.09212 0.35998 0.15839
O O_22_1 0.50000 0.00000 0.23541

_iza_sc_Energy_eV_TO2 = 0.341889

_iza_sc_FrameworkDensity = 29.657419

_iza_sc_avgTD10 = 1328.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 52 80 124 167 221 288 350 433 511 592 706 801 
1 4 12 26 52 83 116 173 221 284 359 425 513 598 693 812

loop_
_iza_sc_VertexSymbols
5.6.5.6.5.6
5_{2}.6_{2}.6.6.6.10_{2}

#MMJT_TO_anneal_parms 19 8.717746436 7.098689259 0.178453575 0.044990161 0.206738837 0.092118257 0.359978912 0.158393372 0.310730807 0.170859289 0.223833521 0.273411192 0.486729167 0.228687993 0.499992779 0.246222032 0.453781152 0.111053690 0.235408096 0.341889139
# Graph Descriptor
# 114
# 2
# 0 0 
# 5
# 0 1 0
# 0 0 1
# 0 5 1
# 0 14 1
# 1 2 1

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114_2_3643 Dupes Run TOTOPOL

CIF file