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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_355513_bgbmin.cif
# energy = 0.676353
#FD = 26.17 T-atoms/1000 Angstroms^3

_cell_length_a           6.4248
_cell_length_b           6.4248
_cell_length_c           29.6275
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06622 0.32033 0.03313
O O_11_1 0.00000 0.50000 0.00005
O O_11_2 0.12805 0.12805 0.00000
O O_12_1 0.29997 0.35814 0.04968
O O_12_2 0.12514 0.66474 0.07435
Si Si2 0.26785 0.45559 0.09465
O O_22_1 0.50000 0.50000 0.11331
O O_22_2 0.18261 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.676353

_iza_sc_FrameworkDensity = 26.165533

_iza_sc_avgTD10 = 1220.500

loop_
_iza_sc_CoordinationSequence
1 4 8 20 39 68 101 163 203 278 334 418 492 575 675 785 
1 4 9 20 37 69 102 157 205 272 346 418 490 582 667 777

loop_
_iza_sc_VertexSymbols
3.8_{2}.3.11_{7}.8.8_{4}
3.8_{5}.8_{2}.8_{3}.8_{2}.8_{3}

#MMJT_TO_anneal_parms 18 6.424844398 29.627511152 0.066218819 0.320326756 0.033130626 0.267848290 0.455588443 0.094647455 0.000048558 0.128053136 0.299967622 0.358139545 0.049680269 0.125141601 0.664743347 0.074353442 0.113306739 0.182606664 0.676352777
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 0 1
# 0 4 1
# 1 7 1
# 1 13 1

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98_2_355513 Dupes Run TOTOPOL

CIF file