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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_371_bgbmin.cif
# energy = 0.741931
#FD = 30.06 T-atoms/1000 Angstroms^3

_cell_length_a           4.3295
_cell_length_b           11.0812
_cell_length_c           5.9446
_cell_angle_alpha        90.0000
_cell_angle_beta         111.0790
_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 0.19163 0.12335 0.28791
O O_11_1 0.00000 0.12135 1.00000
O O_11_2 0.00000 0.11868 0.50000
O O_11_3 0.39989 0.00000 0.28418
O O_12_1 0.36584 0.25141 0.27839
Si Si2 0.38759 0.36259 0.71183
O O_22_1 0.00000 0.35051 0.50000
O O_22_2 0.50000 0.35485 1.00000
O O_22_3 0.50000 0.50000 0.70243

_iza_sc_Energy_eV_TO2 = 0.741931

_iza_sc_FrameworkDensity = 30.062474

_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 4.329474863 11.081203673 5.944588425 1.938694759 0.191628844 0.123349960 0.287906182 0.387590166 0.362590568 0.711831918 0.121348218 0.118679963 0.399891879 0.284180677 0.365839471 0.251406195 0.278391158 0.350509058 0.354846665 0.499997803 0.702429682 0.741931024
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 21 0
# 0 7 1
# 1 4 1
# 1 8 1
# 1 24 1

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10_2_371 Dupes Run TOTOPOL

CIF file