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CIF file

# This CIF file was created by TO_anneal version 1.009

data_76_2_1858_bgbmin.cif
# energy = 0.324396
#FD = 28.80 T-atoms/1000 Angstroms^3

_cell_length_a           6.1632
_cell_length_b           6.1632
_cell_length_c           7.3127
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41'
_symmetry_Int_Tables_number 76

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10559 0.29088 0.00000
O O_11_1 0.22854 0.08387 0.90211
O O_12_1 0.00010 0.39372 0.82432
O O_12_2 0.25058 0.49992 0.07433
Si Si2 0.29103 0.10553 0.39869
O O_22_1 0.08405 0.22856 0.49662

_iza_sc_Energy_eV_TO2 = 0.324396

_iza_sc_FrameworkDensity = 28.800475

_iza_sc_avgTD10 = 1138.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 47 74 105 145 190 239 299 362 428 507 589 673 
1 4 10 24 47 74 105 145 190 239 299 362 428 507 589 673

loop_
_iza_sc_VertexSymbols
4.8.4.8_{5}.8_{6}.8_{8}
4.8.4.8_{5}.8_{6}.8_{8}

#MMJT_TO_anneal_parms 19 6.163191448 7.312721162 0.105589893 0.290882729 0.291033762 0.105525784 0.398689836 0.228540171 0.083872951 0.902109245 0.000099568 0.393721124 0.824320149 0.250580968 0.499916187 0.074334101 0.084048399 0.228555368 0.496615865 0.324395739
# Graph Descriptor
# 76
# 2
# 0 0 
# 4
# 0 11 0
# 0 12 1
# 0 18 1
# 1 11 1

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76_2_1858 Dupes Run TOTOPOL

CIF file