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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_670_bgbmin.cif
# energy = 0.192474
#FD = 24.83 T-atoms/1000 Angstroms^3

_cell_length_a           17.8406
_cell_length_b           8.6397
_cell_length_c           8.4986
_cell_angle_alpha        90.0000
_cell_angle_beta         14.2365
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00001 0.16849 0.19136
O O_11_1 0.00000 0.18915 1.00000
O O_11_2 0.12189 0.00000 0.00048
O O_12_1 0.37389 0.17598 0.99999
O O_12_2 0.14058 0.31588 0.00004
Si Si2 0.49999 0.33981 0.68671
O O_22_1 0.50000 0.34945 0.50000
O O_22_2 0.38753 0.50000 0.99930

_iza_sc_Energy_eV_TO2 = 0.192474

_iza_sc_FrameworkDensity = 24.833326

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 22 17.840553171 8.639684658 8.498595975 0.248473315 0.000012493 0.168494203 0.191359636 0.499994475 0.339812272 0.686709115 0.189149339 0.121885794 0.000480066 0.373893908 0.175980417 0.999992643 0.140584081 0.315883189 0.000035829 0.349447002 0.387525612 0.999298837 0.192473575
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 5 1
# 0 6 1
# 1 7 1
# 1 24 1

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10_2_670 Dupes Run TOTOPOL

CIF file