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CIF file

# This CIF file was created by TO_anneal version 1.009

data_64_2_4716_bgbmin.cif
# energy = 0.013820
#FD = 17.96 T-atoms/1000 Angstroms^3

_cell_length_a           8.6974
_cell_length_b           19.5477
_cell_length_c           10.4811
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c e'
_symmetry_Int_Tables_number 64

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18559 0.04714 0.11559
O O_11_1 0.25000 0.01788 0.25000
O O_11_2 0.24960 0.50000 0.50000
O O_11_3 0.00000 0.04525 0.11657
O O_12_1 0.24382 0.12515 0.09599
Si Si2 0.18576 0.20321 0.11538
O O_22_1 0.25000 0.23244 0.25000
O O_22_2 0.25000 0.25000 0.50000
O O_22_3 0.00000 0.20535 0.11578

_iza_sc_Energy_eV_TO2 = 0.013820

_iza_sc_FrameworkDensity = 17.958048

_iza_sc_avgTD10 = 814.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 53 75 102 132 168 208 250 298 351 407 469 
1 4 10 20 35 54 76 104 136 171 211 254 302 355 411 471

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 19 8.697396462 19.547673087 10.481091770 0.185590987 0.047135409 0.115593348 0.185756650 0.203211715 0.115378516 0.017882447 0.249595111 0.045254933 0.116565070 0.243824778 0.125146502 0.095993428 0.232438158 0.205346457 0.115779241 0.013820443
# Graph Descriptor
# 64
# 2
# 0 0 
# 7
# 0 9 0
# 0 10 0
# 0 24 0
# 0 0 1
# 1 9 1
# 1 18 1
# 1 24 1

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64_2_4716 Dupes Run TOTOPOL

CIF file