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CIF file

# This CIF file was created by TO_anneal version 1.009

data_114_2_1572_bgbmin.cif
# energy = 0.580728
#FD = 29.06 T-atoms/1000 Angstroms^3

_cell_length_a           5.8528
_cell_length_b           5.8528
_cell_length_c           16.0719
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 c'
_symmetry_Int_Tables_number 114

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13922 0.18981 0.06434
O O_11_1 0.50000 0.50000 0.37916
O O_11_2 0.28981 0.04826 0.00000
O O_12_1 0.30307 0.38261 0.11401
Si Si2 0.25727 0.00000 0.29572
O O_22_1 0.00000 0.50000 0.17366
O O_22_2 0.22154 0.28199 0.27297

_iza_sc_Energy_eV_TO2 = 0.580728

_iza_sc_FrameworkDensity = 29.061781

_iza_sc_avgTD10 = 1294.000

loop_
_iza_sc_CoordinationSequence
1 4 6 16 38 72 97 146 221 287 372 431 544 626 741 837 
1 4 12 24 42 77 117 169 227 288 367 457 540 641 745 865

loop_
_iza_sc_VertexSymbols
3.6_{2}.3.10.3.10
6.6_{2}.6.6_{2}.6.11

#MMJT_TO_anneal_parms 19 5.852820513 16.071904408 0.139221910 0.189811285 0.064340178 0.257270505 0.000002572 0.295724909 0.379155553 0.289814216 0.048260107 0.000003194 0.303074640 0.382610653 0.114006090 0.173661070 0.221538376 0.281987266 0.272972144 0.580728390
# Graph Descriptor
# 114
# 2
# 0 0 
# 5
# 0 1 0
# 0 5 0
# 0 13 1
# 1 3 1
# 1 13 1

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114_2_1572 Dupes Run TOTOPOL

CIF file