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CIF file

# This CIF file was created by TO_anneal version 1.009

data_48_2_61043_bgbmin.cif
# energy = 0.701369
#FD = 29.56 T-atoms/1000 Angstroms^3

_cell_length_a           7.4922
_cell_length_b           8.7104
_cell_length_c           8.2935
_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 0.10716 0.12287 0.17451
O O_11_1 0.00000 0.00000 0.29212
O O_11_2 0.00000 0.16786 1.00000
O O_11_3 0.25000 0.25000 0.25000
O O_12_1 0.24985 0.49995 0.64771
Si Si2 0.10699 0.37698 0.67455
O O_22_1 0.00000 0.50000 0.79215
O O_22_2 0.00000 0.33192 0.50000
O O_22_3 0.25000 0.25000 0.75000

_iza_sc_Energy_eV_TO2 = 0.701369

_iza_sc_FrameworkDensity = 29.562168

_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 7.492213004 8.710396687 8.293458140 0.107158848 0.122870875 0.174509731 0.106988103 0.376980918 0.674553733 0.292121958 0.167860174 0.249847838 0.499948206 0.647706610 0.792147001 0.331922266 0.701368860
# Graph Descriptor
# 48
# 2
# 0 0 
# 7
# 0 3 0
# 0 9 0
# 0 18 0
# 0 23 1
# 1 6 1
# 1 10 1
# 1 19 1

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48_2_61043 Dupes Run TOTOPOL

CIF file