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CIF file

# This CIF file was created by TO_anneal version 1.006

data_12_2_27853_bgbmin.cif
# energy = 0.006617
#FD = 19.78 T-atoms/1000 Angstroms^3

_cell_length_a           8.4033
_cell_length_b           11.6555
_cell_length_c           13.5201
_cell_angle_alpha        90.0000
_cell_angle_beta         152.7386
_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 0.38667 0.13131 0.22488
O O_11_1 0.00000 0.18466 1.00000
O O_11_2 0.38651 0.00000 0.18533
O O_12_1 0.49998 0.13355 0.40252
O O_12_2 0.34467 0.20609 0.69216
Si Si2 0.50000 0.21431 0.50000

_iza_sc_Energy_eV_TO2 = 0.006617

_iza_sc_FrameworkDensity = 19.783793

_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 8.403253746 11.655467400 13.520133512 2.665791599 0.386672547 0.131310205 0.224884378 0.214311152 0.184658358 0.386505391 0.185329088 0.499975602 0.133553929 0.402519773 0.344668588 0.206087693 0.692160639 0.006616964
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 3 0
# 0 18 0
# 0 0 1
# 0 21 1

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12_2_27853 Dupes Run TOTOPOL

CIF file