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CIF file

# This CIF file was created by TO_anneal version 1.009

data_48_2_184249_bgbmin.cif
# energy = 0.659912
#FD = 28.36 T-atoms/1000 Angstroms^3

_cell_length_a           8.6769
_cell_length_b           7.5555
_cell_length_c           8.6063
_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 0.12716 0.13684 0.67026
O O_11_1 0.00000 0.00000 0.63741
O O_12_1 0.17737 0.24904 0.49798
O O_12_2 0.00463 0.24788 0.78135
O O_12_3 0.24712 0.49575 0.24541
Si Si2 0.12207 0.35843 0.32585
O O_22_1 0.00000 0.50000 0.36253

_iza_sc_Energy_eV_TO2 = 0.659912

_iza_sc_FrameworkDensity = 28.358294

_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 8.676858372 7.555475120 8.606282405 0.127162968 0.136839278 0.670260159 0.122069898 0.358429262 0.325849410 0.637407533 0.177370160 0.249043340 0.497982354 0.004625362 0.247875308 0.781352522 0.247124992 0.495752080 0.245405197 0.362528671 0.659911550
# Graph Descriptor
# 48
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 10 1
# 0 22 1
# 1 6 1

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48_2_184249 Dupes Run TOTOPOL

CIF file