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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_551749_bgbmin.cif
# energy = 0.004797
#FD = 16.38 T-atoms/1000 Angstroms^3

_cell_length_a           9.9438
_cell_length_b           10.3937
_cell_length_c           11.8154
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15261 0.14242 0.03288
O O_11_1 0.20609 1.00000 0.00000
O O_11_2 0.00000 0.16116 -0.01255
O O_12_1 0.25006 0.24999 -0.02447
O O_13_1 0.15649 0.16024 0.16976
Si Si2 0.34738 0.35765 0.03288
O O_22_1 0.29368 0.50000 0.00000
O O_22_2 0.50000 0.33914 -0.01257
O O_23_1 0.34352 0.33978 0.16976
Si Si3 0.25000 0.25002 0.25000

_iza_sc_Energy_eV_TO2 = 0.004797

_iza_sc_FrameworkDensity = 16.377816

_iza_sc_avgTD10 = 773.400

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 51 74 98 126 163 199 237 288 335 383 449 
1 4 9 18 32 51 74 98 126 163 199 237 288 335 383 449 
1 4 8 18 32 52 70 98 132 152 200 242 286 324 404 422

loop_
_iza_sc_VertexSymbols
3.4.6.8.8.10
3.4.6.8.8.10
3.3.6.6.10.10

#MMJT_TO_anneal_parms 25 9.943795222 10.393749044 11.815432346 0.152611596 0.142420886 0.032882966 0.347376364 0.357650694 0.032884882 0.250016832 0.206093805 0.161160541 -0.012545917 0.250056878 0.249987947 -0.024467955 0.156492997 0.160238468 0.169756309 0.293683247 0.339143279 -0.012571472 0.343517167 0.339775216 0.169758624 0.004797306
# Graph Descriptor
# 53
# 3
# 0 0 1 
# 7
# 0 6 0
# 0 21 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 24 1
# 1 0 2

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53_3_551749 Dupes Run TOTOPOL

CIF file