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CIF file

# This CIF file was created by TO_anneal version 1.009

data_120_2_44899_bgbmin.cif
# energy = 0.810519
#FD = 27.01 T-atoms/1000 Angstroms^3

_cell_length_a           9.6113
_cell_length_b           9.6113
_cell_length_c           12.8240
_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 0.15485 0.13972 0.04942
O O_11_1 0.18413 0.00000 0.00000
O O_11_2 0.25776 0.24224 0.00000
O O_12_1 0.21644 0.10589 0.16838
Si Si2 0.14016 0.35143 0.25000
O O_22_1 0.00000 0.35134 0.17814
O O_22_2 0.29941 0.29941 0.25000

_iza_sc_Energy_eV_TO2 = 0.810519

_iza_sc_FrameworkDensity = 27.012634

_iza_sc_avgTD10 = 1088.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638 
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 9.611260447 12.823965996 0.154852349 0.139715433 0.049418775 0.140161125 0.351433279 0.249999585 0.184128615 0.000002054 0.000002305 0.242236297 0.216436794 0.105887032 0.168377283 0.000003014 0.351342948 0.178139810 0.299414433 0.810519186
# Graph Descriptor
# 120
# 2
# 0 0 
# 5
# 0 5 0
# 0 26 0
# 0 17 1
# 1 8 1
# 1 17 1

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120_2_44899 Dupes Run TOTOPOL

CIF file