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CIF file

# This CIF file was created by TO_anneal version 1.006

data_112_2_47061_bgbmin.cif
# energy = 0.007899
#FD = 18.87 T-atoms/1000 Angstroms^3

_cell_length_a           12.8285
_cell_length_b           12.8285
_cell_length_c           5.1525
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11772 0.20632 0.18653
O O_11_1 0.00000 0.24413 0.25000
O O_11_2 0.15439 0.12109 0.39998
O O_12_1 0.19447 0.30569 0.19555
Si Si2 0.29390 0.38234 0.18554
O O_22_1 0.25626 0.50000 0.25000
O O_22_2 0.37928 0.34538 0.39834

_iza_sc_Energy_eV_TO2 = 0.007899

_iza_sc_FrameworkDensity = 18.869241

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 19 12.828494410 5.152454629 0.117723133 0.206315684 0.186528506 0.293895092 0.382338003 0.185539985 0.244130614 0.154392628 0.121086793 0.399975968 0.194471813 0.305686137 0.195548784 0.256263414 0.379276012 0.345381775 0.398339635 0.007899069
# Graph Descriptor
# 112
# 2
# 0 0 
# 5
# 0 13 0
# 0 25 0
# 0 0 1
# 1 16 1
# 1 25 1

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112_2_47061 Dupes Run TOTOPOL

CIF file