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CIF file

# This CIF file was created by TO_anneal version 1.009

data_205_2_60801_bgbmin.cif
# energy = 0.021562
#FD = 19.19 T-atoms/1000 Angstroms^3

_cell_length_a           13.5740
_cell_length_b           13.5740
_cell_length_c           13.5740
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_Int_Tables_number 205

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19337 0.19432 0.03976
O O_11_1 0.09636 0.23348 0.09635
O O_12_1 0.27802 0.27749 0.04378
O O_12_2 0.32930 0.42672 0.16110
Si Si2 0.35069 0.37044 0.05694
O O_22_1 0.46427 0.33337 0.05605

_iza_sc_Energy_eV_TO2 = 0.021562

_iza_sc_FrameworkDensity = 19.191814

_iza_sc_avgTD10 = 997.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 60 95 121 165 212 258 318 379 442 502 592 
1 4 12 21 41 67 90 128 168 211 263 321 379 437 521 589

loop_
_iza_sc_VertexSymbols
3.6.5.6.5.6
5.6.5.6.5.6

#MMJT_TO_anneal_parms 19 13.574017477 0.193368748 0.194319327 0.039761163 0.350689527 0.370443187 0.056941143 0.096361113 0.233475352 0.096349812 0.278024330 0.277490198 0.043781494 0.329296243 0.426721010 0.161097585 0.464265259 0.333369135 0.056050560 0.021561998
# Graph Descriptor
# 205
# 2
# 0 0 
# 4
# 0 7 0
# 0 0 1
# 0 43 1
# 1 41 1

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205_2_60801 Dupes Run TOTOPOL

CIF file