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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_459_bgbmin.cif
# energy = 0.623122
#FD = 32.83 T-atoms/1000 Angstroms^3

_cell_length_a           8.9380
_cell_length_b           4.9702
_cell_length_c           5.4851
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_Int_Tables_number 19

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17959 0.00001 0.78529
O O_11_1 0.28533 0.10359 0.99997
O O_12_1 0.24501 0.29087 0.37189
O O_12_2 0.00077 0.00109 0.86635
Si Si2 0.06534 0.37857 0.37799
O O_22_1 0.46671 0.38549 0.68552

_iza_sc_Energy_eV_TO2 = 0.623122

_iza_sc_FrameworkDensity = 32.831912

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602 
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 21 8.938030351 4.970164920 5.485057480 0.179591888 0.000012255 0.785285479 0.065343979 0.378574215 0.377986431 0.285328040 0.103587667 0.999970591 0.245010446 0.290865405 0.371893641 0.000767383 0.001087151 0.866348488 0.466714833 0.385487042 0.685522431 0.623121759
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 3 0
# 0 3 1
# 0 10 1
# 1 7 1

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19_2_459 Dupes Run TOTOPOL

CIF file