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CIF file

# This CIF file was created by TO_anneal version 1.009

data_138_2_16583_bgbmin.cif
# energy = 0.521575
#FD = 24.26 T-atoms/1000 Angstroms^3

_cell_length_a           15.8091
_cell_length_b           15.8091
_cell_length_c           5.2786
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n c m:1'
_symmetry_Int_Tables_number 138

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03760 0.15527 0.35570
O O_11_1 0.13804 0.13804 0.25000
O O_11_2 0.01776 0.11299 0.62309
O O_12_1 0.00073 0.24199 0.00003
Si Si2 0.03895 0.33806 0.00069
O O_22_1 0.00029 0.38059 0.25126
O O_22_2 0.14304 0.35696 0.00319

_iza_sc_Energy_eV_TO2 = 0.521575

_iza_sc_FrameworkDensity = 24.255799

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 20 15.809137200 5.278591496 0.037598691 0.155268932 0.355703769 0.038945081 0.338061756 0.000691617 0.138043355 0.017761754 0.112994636 0.623086328 0.000725147 0.241986174 0.000025395 0.000292134 0.380590755 0.251259581 0.356957037 0.003193649 0.521575431
# Graph Descriptor
# 138
# 2
# 0 0 
# 5
# 0 13 0
# 0 29 0
# 0 29 1
# 1 29 1
# 1 31 1

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138_2_16583 Dupes Run TOTOPOL

CIF file