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CIF file

# This CIF file was created by TO_anneal version 1.006

data_10_2_635_bgbmin.cif
# energy = 0.015472
#FD = 18.09 T-atoms/1000 Angstroms^3

_cell_length_a           15.4455
_cell_length_b           8.7573
_cell_length_c           7.0295
_cell_angle_alpha        90.0000
_cell_angle_beta         152.2792
_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 0.00799 0.17789 0.24451
O O_11_1 0.00000 0.19150 1.00000
O O_11_2 0.00002 0.00000 0.29170
O O_12_1 0.20153 0.25066 0.69677
O O_12_2 0.16465 0.27073 0.99977
Si Si2 0.29253 0.31636 0.06841
O O_22_1 0.50000 0.24636 0.50000
O O_22_2 0.30624 0.50000 0.08037

_iza_sc_Energy_eV_TO2 = 0.015472

_iza_sc_FrameworkDensity = 18.088015

_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 15.445473818 8.757286712 7.029471125 2.657773360 0.007992495 0.177887384 0.244509007 0.292531918 0.316360784 0.068407463 0.191500863 0.000021955 0.291698662 0.201534399 0.250659927 0.696767110 0.164646527 0.270732623 0.999766699 0.246355758 0.306235041 0.080371030 0.015472259
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 21 0
# 0 1 1
# 0 3 1
# 1 7 1
# 1 24 1

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10_2_635 Dupes Run TOTOPOL

CIF file