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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_502_bgbmin.cif
# energy = 0.074037
#FD = 15.52 T-atoms/1000 Angstroms^3

_cell_length_a           9.0162
_cell_length_b           10.9809
_cell_length_c           9.8238
_cell_angle_alpha        90.0000
_cell_angle_beta         147.9994
_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 0.33195 0.12465 0.22654
O O_11_1 0.00000 0.12486 1.00000
O O_11_2 0.50000 0.12491 0.50000
O O_11_3 0.40968 0.00000 0.20434
O O_12_1 0.41088 0.24999 0.20409
Si Si2 0.33156 0.37527 0.22628
O O_22_1 0.00000 0.37473 1.00000
O O_22_2 0.50000 0.37528 0.50000
O O_22_3 0.40750 0.50000 0.20249

_iza_sc_Energy_eV_TO2 = 0.074037

_iza_sc_FrameworkDensity = 15.521388

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 21 9.016190524 10.980900727 9.823839163 2.583076600 0.331954145 0.124649813 0.226535158 0.331556453 0.375265370 0.226281311 0.124857529 0.124905760 0.409680284 0.204342329 0.410880461 0.249992826 0.204086209 0.374730373 0.375280867 0.407496917 0.202488807 0.074037349
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 7 0
# 0 21 0
# 0 0 1
# 1 3 1
# 1 7 1
# 1 24 1

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10_2_502 Dupes Run TOTOPOL

CIF file