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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_9069_bgbmin.cif
# energy = 0.533468
#FD = 17.12 T-atoms/1000 Angstroms^3

_cell_length_a           12.2627
_cell_length_b           12.2627
_cell_length_c           6.2151
_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 0.08715 0.43265 0.20042
O O_11_1 0.00000 0.50000 0.30983
O O_11_2 0.00000 0.38753 1.00000
O O_12_1 0.13442 0.35387 0.40061
O O_12_2 0.17091 0.46207 0.80489
Si Si2 0.22521 0.40171 0.59445
O O_22_1 0.29988 0.50000 0.50000
O O_22_2 0.30277 0.30277 0.67451

_iza_sc_Energy_eV_TO2 = 0.533468

_iza_sc_FrameworkDensity = 17.119884

_iza_sc_avgTD10 = 760.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 29 46 63 100 133 159 201 244 278 347 411 462 
1 4 8 16 27 48 72 100 129 164 192 242 297 350 414 462

loop_
_iza_sc_VertexSymbols
3.4.6_{2}.10_{2}.6_{2}.10_{2}
3.10_{4}.3.10_{4}.6_{2}.8

#MMJT_TO_anneal_parms 19 12.262689011 6.215094346 0.087154446 0.432651095 0.200421907 0.225211275 0.401708158 0.594450619 0.309825350 0.387530953 0.134419122 0.353865435 0.400611239 0.170910784 0.462073843 0.804893800 0.299875967 0.302774913 0.674514898 0.533468376
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 6 0
# 0 24 0
# 0 0 1
# 0 34 1
# 1 34 1
# 1 42 1

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111_2_9069 Dupes Run TOTOPOL

CIF file