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CIF file

# This CIF file was created by TO_anneal version 1.009

data_120_2_57498_bgbmin.cif
# energy = 0.009656
#FD = 19.21 T-atoms/1000 Angstroms^3

_cell_length_a           13.4846
_cell_length_b           13.4846
_cell_length_c           9.1618
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 c 2'
_symmetry_Int_Tables_number 120

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40301 0.26504 0.16620
O O_11_1 0.36292 0.36292 0.25000
O O_12_1 0.31744 0.18169 0.16402
O O_12_2 0.22235 0.49957 0.24924
O O_12_3 0.43319 0.29411 0.00035
Si Si2 0.23439 0.09628 0.16577
O O_22_1 0.13634 0.13634 0.25000

_iza_sc_Energy_eV_TO2 = 0.009656

_iza_sc_FrameworkDensity = 19.208574

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 19 13.484590054 9.161769507 0.403005148 0.265041822 0.166203376 0.234391222 0.096281738 0.165769875 0.362923930 0.317436590 0.181692628 0.164018494 0.222353967 0.499566673 0.249243039 0.433193781 0.294113185 0.000354512 0.136343074 0.009655605
# Graph Descriptor
# 120
# 2
# 0 0 
# 5
# 0 17 0
# 0 0 1
# 0 7 1
# 0 26 1
# 1 17 1

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120_2_57498 Dupes Run TOTOPOL

CIF file