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CIF file

# This CIF file was created by TO_anneal version 1.009

data_48_2_105995_bgbmin.cif
# energy = 0.766267
#FD = 27.82 T-atoms/1000 Angstroms^3

_cell_length_a           9.0474
_cell_length_b           7.3746
_cell_length_c           8.6189
_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 0.15824 0.11103 0.12992
O O_11_1 0.00000 0.00000 0.18482
O O_11_2 0.25000 0.00000 1.00000
O O_11_3 0.25000 0.25000 0.25000
O O_12_1 0.13425 0.25018 0.99986
Si Si2 0.15830 0.38930 0.86984
O O_22_1 0.00000 0.50000 0.81496
O O_22_2 0.25000 0.50000 1.00000
O O_22_3 0.25000 0.25000 0.75000

_iza_sc_Energy_eV_TO2 = 0.766267

_iza_sc_FrameworkDensity = 27.823101

_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 16 9.047367150 7.374621899 8.618912685 0.158243634 0.111032507 0.129915806 0.158301223 0.389296346 0.869837637 0.184816497 0.249999726 0.134251845 0.250179859 0.999860693 0.814963356 0.249999897 0.766266981
# Graph Descriptor
# 48
# 2
# 0 0 
# 7
# 0 3 0
# 0 12 0
# 0 18 0
# 0 2 1
# 1 6 1
# 1 17 1
# 1 19 1

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48_2_105995 Dupes Run TOTOPOL

CIF file