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CIF file

# This CIF file was created by TO_anneal version 1.009

data_18_2_419_bgbmin.cif
# energy = 0.015216
#FD = 23.57 T-atoms/1000 Angstroms^3

_cell_length_a           12.0033
_cell_length_b           4.7229
_cell_length_c           5.9883
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_Int_Tables_number 18

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07702 0.26375 0.50844
O O_11_1 0.50000 0.50000 0.41559
O O_11_2 0.50000 0.00000 0.61463
O O_12_1 0.17351 0.15255 0.34254
O O_12_2 0.13258 0.40318 0.72856
Si Si2 0.25981 0.04534 0.15452
O O_22_1 0.29979 0.31367 0.00553

_iza_sc_Energy_eV_TO2 = 0.015216

_iza_sc_FrameworkDensity = 23.565274

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 20 12.003344465 4.722947237 5.988280387 0.077015212 0.263749477 0.508438331 0.259809176 0.045336293 0.154519292 0.415590696 0.614634765 0.173509444 0.152547955 0.342539799 0.132575498 0.403178562 0.728561839 0.299786793 0.313668545 0.005532750 0.015216257
# Graph Descriptor
# 18
# 2
# 0 0 
# 5
# 0 3 0
# 0 6 0
# 0 0 1
# 0 16 1
# 1 15 1

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18_2_419 Dupes Run TOTOPOL

CIF file