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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_27410_bgbmin.cif
# energy = 0.685971
#FD = 23.32 T-atoms/1000 Angstroms^3

_cell_length_a           12.8836
_cell_length_b           12.8836
_cell_length_c           3.0995
_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 0.09089 0.38370 0.19855
O O_11_1 0.00000 0.30972 1.00000
O O_11_2 0.00000 0.40697 0.50000
O O_11_3 0.12569 0.50000 1.00000
O O_12_1 0.18064 0.32263 0.46958
Si Si2 0.30496 0.30496 0.49363
O O_22_1 0.34762 0.34762 0.00015

_iza_sc_Energy_eV_TO2 = 0.685971

_iza_sc_FrameworkDensity = 23.324685

_iza_sc_avgTD10 = 1037.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 68 97 130 173 224 274 328 395 471 543 616 
1 4 12 26 38 60 98 132 162 214 278 330 382 460 548 622

loop_
_iza_sc_VertexSymbols
4.5.5.6_{2}.5.12
5.5.5.5.12_{7}.0

#MMJT_TO_anneal_parms 15 12.883625974 3.099482834 0.090892677 0.383695259 0.198548444 0.304964752 0.493633902 0.309723068 0.406972870 0.125686260 0.180638901 0.322628437 0.469575547 0.347622027 0.000146806 0.685970949
# Graph Descriptor
# 111
# 2
# 0 16 
# 5
# 0 24 0
# 0 25 0
# 0 33 0
# 0 0 1
# 1 1 1

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111_2_27410 Dupes Run TOTOPOL

CIF file