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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27856_bgbmin.cif
# energy = 0.028139
#FD = 17.81 T-atoms/1000 Angstroms^3

_cell_length_a           21.0328
_cell_length_b           12.1409
_cell_length_c           7.4863
_cell_angle_alpha        90.0000
_cell_angle_beta         159.3584
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13728 0.13276 0.50810
O O_11_1 0.00000 0.18394 1.00000
O O_11_2 0.13079 0.00000 0.48060
O O_12_1 0.34063 0.17353 0.00001
O O_12_2 0.07915 0.17111 0.55308
Si Si2 0.50000 0.24996 0.50000

_iza_sc_Energy_eV_TO2 = 0.028139

_iza_sc_FrameworkDensity = 17.806576

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 17 21.032833473 12.140884027 7.486313600 2.781329203 0.137281964 0.132761477 0.508100659 0.249961925 0.183935069 0.130787566 0.480600386 0.340627293 0.173525576 0.000005845 0.079150922 0.171108941 0.553080644 0.028138517
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 3 0
# 0 18 0
# 0 1 1
# 0 16 1

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12_2_27856 Dupes Run TOTOPOL

CIF file