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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_23123_bgbmin.cif
# energy = 0.886302
#FD = 26.32 T-atoms/1000 Angstroms^3

_cell_length_a           7.9685
_cell_length_b           7.9685
_cell_length_c           9.5743
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02436 0.27418 0.15449
O O_11_1 0.00000 0.34792 1.00000
O O_11_2 0.11525 0.11525 0.80841
O O_11_3 0.18004 0.18004 0.10534
O O_12_1 0.12449 0.40673 0.26728
Si Si2 0.15130 0.42830 0.61420
O O_22_1 0.00000 0.34790 0.50000
O O_22_2 0.27149 0.50000 0.50000
O O_22_3 0.29092 0.29092 0.66656

_iza_sc_Energy_eV_TO2 = 0.886302

_iza_sc_FrameworkDensity = 26.318316

_iza_sc_avgTD10 = 1299.000

loop_
_iza_sc_CoordinationSequence
1 4 9 20 44 81 123 167 220 283 351 431 524 611 694 802 
1 4 11 26 48 78 118 165 219 279 346 423 506 599 706 814

loop_
_iza_sc_VertexSymbols
4.6.4.8_{5}.4.10_{6}
4.8_{2}.6.8_{3}.6.8_{4}

#MMJT_TO_anneal_parms 20 7.968499942 9.574337750 0.024357014 0.274176916 0.154485511 0.151302466 0.428302600 0.614204260 0.347922847 0.115250222 0.808410277 0.180038402 0.105339255 0.124487726 0.406734587 0.267276078 0.347900111 0.271491148 0.290924189 0.666559789 0.886302287
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 24 0
# 0 36 0
# 0 42 0
# 0 34 1
# 1 25 1
# 1 34 1
# 1 42 1

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111_2_23123 Dupes Run TOTOPOL

CIF file