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CIF file

# This CIF file was created by TO_anneal version 1.006

data_113_2_569_bgbmin.cif
# energy = 0.220806
#FD = 22.52 T-atoms/1000 Angstroms^3

_cell_length_a           10.0623
_cell_length_b           10.0623
_cell_length_c           7.0163
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 m'
_symmetry_Int_Tables_number 113

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19303 0.10307 0.00000
O O_11_1 0.05602 0.18452 0.00001
O O_11_2 0.32212 0.17788 0.09696
O O_12_1 0.21336 0.10376 0.77187
Si Si2 0.15695 0.13371 0.56003
O O_22_1 0.17418 0.00006 0.43096
O O_22_2 0.24395 0.25605 0.47125

_iza_sc_Energy_eV_TO2 = 0.220806

_iza_sc_FrameworkDensity = 22.522446

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 21 10.062336550 7.016277434 0.193026237 0.103069231 0.000001847 0.156953002 0.133708647 0.560025136 0.056021848 0.184516151 0.000009875 0.177882927 0.096960731 0.213364896 0.103763296 0.771867944 0.174184550 0.000057373 0.430961135 0.256054359 0.471254317 0.220806115
# Graph Descriptor
# 113
# 2
# 0 0 
# 5
# 0 12 0
# 0 36 0
# 0 2 1
# 1 13 1
# 1 36 1

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113_2_569 Dupes Run TOTOPOL

CIF file