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CIF file

# This CIF file was created by TO_anneal version 1.009

data_52_2_8112_bgbmin.cif
# energy = 0.729495
#FD = 27.86 T-atoms/1000 Angstroms^3

_cell_length_a           8.6413
_cell_length_b           7.4008
_cell_length_c           8.9817
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n n a'
_symmetry_Int_Tables_number 52

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11975 0.13841 0.09206
O O_11_1 0.25000 0.00000 0.11972
O O_11_2 0.06408 0.25000 0.25000
O O_11_3 0.50000 0.00000 0.00000
O O_12_1 0.24994 0.24989 0.00000
Si Si2 0.38012 0.13836 0.40806
O O_22_1 0.25000 0.00000 0.38048
O O_22_2 0.43555 0.25000 0.25000
O O_22_3 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.729495

_iza_sc_FrameworkDensity = 27.855211

_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 8.641250348 7.400813885 8.981677511 0.119748696 0.138408202 0.092059345 0.380118599 0.138356253 0.408064635 0.119722143 0.064077944 0.249940616 0.249888380 0.000002793 0.380479029 0.435552696 0.729494939
# Graph Descriptor
# 52
# 2
# 0 0 
# 7
# 0 3 0
# 0 5 0
# 0 8 0
# 0 5 1
# 1 3 1
# 1 5 1
# 1 11 1

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52_2_8112 Dupes Run TOTOPOL

CIF file