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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_360_bgbmin.cif
# energy = 0.943717
#FD = 29.66 T-atoms/1000 Angstroms^3

_cell_length_a           8.3648
_cell_length_b           10.8865
_cell_length_c           5.7956
_cell_angle_alpha        90.0000
_cell_angle_beta         30.7320
_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 0.18759 0.14296 0.03650
O O_11_1 0.00000 0.14515 1.00000
O O_11_2 0.00000 0.18432 0.50000
O O_11_3 0.26105 0.00000 0.00006
O O_12_1 0.49996 0.23043 0.28964
Si Si2 0.35596 0.36638 0.43627
O O_22_1 0.00000 0.37644 1.00000
O O_22_2 0.50000 0.37463 1.00000
O O_22_3 0.49998 0.50000 0.29772

_iza_sc_Energy_eV_TO2 = 0.943717

_iza_sc_FrameworkDensity = 29.662201

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865 
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865

loop_
_iza_sc_VertexSymbols
4.8.4.8_{2}.8.8_{2}
4.8.4.8_{2}.8.8_{2}

#MMJT_TO_anneal_parms 21 8.364828972 10.886534405 5.795614776 0.536374426 0.187589230 0.142957334 0.036499415 0.355959759 0.366380523 0.436267842 0.145150756 0.184322547 0.261046172 0.000063882 0.499960719 0.230433120 0.289644956 0.376441817 0.374626506 0.499980985 0.297720348 0.943717299
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 21 0
# 0 6 1
# 1 5 1
# 1 6 1
# 1 24 1

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10_2_360 Dupes Run TOTOPOL

CIF file