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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_355516_bgbmin.cif
# energy = 0.674573
#FD = 26.09 T-atoms/1000 Angstroms^3

_cell_length_a           5.9696
_cell_length_b           5.9696
_cell_length_c           34.4184
_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 0.13422 0.34547 0.03774
O O_11_1 0.00000 0.50000 0.01094
O O_11_2 0.21826 0.21826 0.00000
O O_12_1 0.30253 0.53095 0.05882
O O_12_2 0.04288 0.79419 0.06575
Si Si2 0.30705 0.78571 0.07851
O O_22_1 0.50000 1.00000 0.06583
O O_22_2 0.32058 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.674573

_iza_sc_FrameworkDensity = 26.089580

_iza_sc_avgTD10 = 1439.000

loop_
_iza_sc_CoordinationSequence
1 4 8 20 42 77 128 189 245 314 401 487 574 690 803 922 
1 4 9 20 42 80 132 186 249 328 398 487 591 700 802 937

loop_
_iza_sc_VertexSymbols
3.8.3.8.10_{4}.10_{6}
3.10_{10}.8.10_{7}.8.10_{7}

#MMJT_TO_anneal_parms 18 5.969615090 34.418365068 0.134221492 0.345467762 0.037740887 0.307054407 0.785709325 0.078508685 0.010941636 0.218255293 0.302531090 0.530952408 0.058819832 0.042877050 0.794190436 0.065746710 0.065830035 0.320584005 0.674573494
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 0 1
# 0 4 1
# 1 8 1
# 1 14 1

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98_2_355516 Dupes Run TOTOPOL

CIF file