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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_620_bgbmin.cif
# energy = 0.757541
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.9869
_cell_length_b           4.4657
_cell_length_c           5.9805
_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 0.18466 0.12610 0.12403
O O_11_1 0.23985 0.00346 0.38270
O O_12_1 0.24656 0.49598 0.12798
O O_12_2 0.00002 0.49995 0.40016
Si Si2 0.07294 0.35791 0.62467
O O_22_1 0.00002 0.49999 0.84600

_iza_sc_Energy_eV_TO2 = 0.757541

_iza_sc_FrameworkDensity = 33.331013

_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 8.986887259 4.465748002 5.980506557 0.184659413 0.126096753 0.124028705 0.072939370 0.357907081 0.624674723 0.239847821 0.003464455 0.382698962 0.246563108 0.495981550 0.127981637 0.000019184 0.499945179 0.400160848 0.000021340 0.499990165 0.846002895 0.757541368
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 3 0
# 0 6 1
# 0 9 1
# 1 8 1

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19_2_620 Dupes Run TOTOPOL

CIF file