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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_21352_bgbmin.cif
# energy = 0.401512
#FD = 19.93 T-atoms/1000 Angstroms^3

_cell_length_a           13.8979
_cell_length_b           13.8979
_cell_length_c           4.1564
_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 0.09694 0.41252 0.22813
O O_11_1 0.00000 0.38966 1.00000
O O_11_2 0.08787 0.50000 0.50000
O O_12_1 0.13608 0.33238 0.45905
O O_12_2 0.19110 0.40763 0.00114
Si Si2 0.22960 0.39232 0.64255
O O_22_1 0.26499 0.50000 0.50000
O O_22_2 0.32247 0.32247 0.65465

_iza_sc_Energy_eV_TO2 = 0.401512

_iza_sc_FrameworkDensity = 19.929814

_iza_sc_avgTD10 = 958.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 60 88 115 150 201 262 319 354 390 469 581 
1 4 11 23 38 58 86 124 167 208 246 289 357 437 501 562

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}
4.6.6.6_{3}.6_{3}.8

#MMJT_TO_anneal_parms 19 13.897921033 4.156397258 0.096943973 0.412519648 0.228129336 0.229597081 0.392319092 0.642553989 0.389662096 0.087866578 0.136079415 0.332375090 0.459047893 0.191103880 0.407632798 0.001143450 0.264990672 0.322472073 0.654651425 0.401512271
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 24 0
# 0 34 0
# 0 0 1
# 0 2 1
# 1 34 1
# 1 42 1

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111_2_21352 Dupes Run TOTOPOL

CIF file