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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_646_bgbmin.cif
# energy = 0.004142
#FD = 19.72 T-atoms/1000 Angstroms^3

_cell_length_a           14.9775
_cell_length_b           8.2571
_cell_length_c           9.3881
_cell_angle_alpha        90.0000
_cell_angle_beta         159.5512
_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 0.22396 0.18487 0.22019
O O_11_1 0.00000 0.22039 1.00000
O O_11_2 0.20187 0.00000 0.13038
O O_12_1 0.19351 0.30874 0.04181
O O_12_2 0.49996 0.21239 0.70726
Si Si2 0.24316 0.31388 0.94575
O O_22_1 0.00000 0.23583 0.50000
O O_22_2 0.27998 0.50000 0.95016

_iza_sc_Energy_eV_TO2 = 0.004142

_iza_sc_FrameworkDensity = 19.722343

_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 22 14.977510742 8.257125116 9.388078533 2.784693449 0.223955793 0.184865846 0.220189112 0.243155213 0.313876095 0.945745145 0.220388695 0.201867608 0.130377802 0.193505633 0.308741794 0.041809581 0.499964198 0.212390163 0.707257894 0.235833013 0.279982466 0.950159622 0.004141897
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 2 1
# 0 8 1
# 1 4 1
# 1 24 1

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10_2_646 Dupes Run TOTOPOL

CIF file