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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_627_bgbmin.cif
# energy = 0.192860
#FD = 32.99 T-atoms/1000 Angstroms^3

_cell_length_a           9.3923
_cell_length_b           4.7072
_cell_length_c           5.4844
_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 0.20174 0.16888 0.38630
O O_11_1 0.25618 0.00023 0.63276
O O_12_1 0.22852 0.50000 0.89208
O O_12_2 0.02742 0.15822 0.39901
Si Si2 0.05345 0.49577 0.87730
O O_22_1 0.49525 0.32667 0.13980

_iza_sc_Energy_eV_TO2 = 0.192860

_iza_sc_FrameworkDensity = 32.993644

_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 9.392262541 4.707176248 5.484398675 0.201738939 0.168881637 0.386303676 0.053445540 0.495769599 0.877302828 0.256181702 0.000228263 0.632755955 0.228523628 0.499999012 0.892084640 0.027418769 0.158219018 0.399007503 0.495253360 0.326672679 0.139803951 0.192860138
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 3 0
# 0 6 1
# 0 10 1
# 1 8 1

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19_2_627 Dupes Run TOTOPOL

CIF file