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CIF file

# This CIF file was created by TO_anneal version 1.006

data_138_2_30857_bgbmin.cif
# energy = 0.003257
#FD = 19.88 T-atoms/1000 Angstroms^3

_cell_length_a           8.9088
_cell_length_b           8.9088
_cell_length_c           12.6748
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n c m:1'
_symmetry_Int_Tables_number 138

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06616 0.19282 0.93976
O O_11_1 0.07037 0.19113 0.52448
O O_11_2 0.14143 0.35857 0.93561
O O_12_1 0.00103 0.14848 0.82403
Si Si2 0.00000 0.00000 0.75000

_iza_sc_Energy_eV_TO2 = 0.003257

_iza_sc_FrameworkDensity = 19.881542

_iza_sc_avgTD10 = 781.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448

loop_
_iza_sc_VertexSymbols
4.8.4.8.4_{2}.6
4_{2}.4_{2}.6.6.10_{8}.10_{8}

#MMJT_TO_anneal_parms 13 8.908796851 12.674820475 0.066158630 0.192823138 0.939756621 0.070371509 0.191126694 0.524483138 0.358567404 0.935607292 0.001029459 0.148475827 0.824029518 0.003257343
# Graph Descriptor
# 138
# 2
# 0 12 
# 3
# 0 21 0
# 0 31 0
# 0 0 1

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138_2_30857 Dupes Run TOTOPOL

CIF file