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CIF file

# This CIF file was created by TO_anneal version 1.009

data_48_2_306784_bgbmin.cif
# energy = 0.757963
#FD = 27.86 T-atoms/1000 Angstroms^3

_cell_length_a           8.9714
_cell_length_b           7.4130
_cell_length_c           8.6356
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n n n:1'
_symmetry_Int_Tables_number 48

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15770 0.13991 0.12960
O O_11_1 0.13033 0.00000 1.00000
O O_12_1 0.25000 0.25135 0.99903
O O_12_2 0.00075 0.25108 0.81239
O O_12_3 0.24990 0.00251 0.24948
Si Si2 0.15827 0.36334 0.86875
O O_22_1 0.13064 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.757963

_iza_sc_FrameworkDensity = 27.859561

_iza_sc_avgTD10 = 1380.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853 
1 4 11 24 47 82 129 177 229 297 379 452 534 640 749 853

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.10
4.6.6.6_{2}.6_{3}.10

#MMJT_TO_anneal_parms 20 8.971396346 7.412959916 8.635629812 0.157699408 0.139913772 0.129603776 0.158274064 0.363335623 0.868754908 0.130333307 0.249996213 0.251354908 0.999032069 0.000751186 0.251083738 0.812389756 0.249897407 0.002508089 0.249477856 0.130641872 0.757963277
# Graph Descriptor
# 48
# 2
# 0 0 
# 5
# 0 12 0
# 0 2 1
# 0 10 1
# 0 23 1
# 1 17 1

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48_2_306784 Dupes Run TOTOPOL

CIF file