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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_366901_bgbmin.cif
# energy = 0.727321
#FD = 27.29 T-atoms/1000 Angstroms^3

_cell_length_a           5.8455
_cell_length_b           5.8455
_cell_length_c           34.3214
_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 0.00000 0.75590 0.03773
O O_11_1 0.00000 0.50000 0.02499
O O_11_2 0.14124 0.14124 0.00000
O O_12_1 0.20265 0.22547 0.07034
O O_12_2 0.28199 0.81492 0.05035
Si Si2 0.48289 0.25298 0.07809
O O_22_1 0.50000 0.50000 0.06539
O O_22_2 0.50000 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.727321

_iza_sc_FrameworkDensity = 27.286011

_iza_sc_avgTD10 = 1251.500

loop_
_iza_sc_CoordinationSequence
1 4 10 23 45 72 109 159 215 275 341 413 491 577 672 774 
1 4 10 22 44 73 109 157 213 275 341 413 493 580 673 773

loop_
_iza_sc_VertexSymbols
4.8_{7}.4.10_{8}.6.8_{4}
4.6.4.6.8.8_{3}

#MMJT_TO_anneal_parms 18 5.845511440 34.321391847 0.000000449 0.755901717 0.037726570 0.482893136 0.252976966 0.078091595 0.024987129 0.141236023 0.202645664 0.225469273 0.070343974 0.281990090 0.814919433 0.050352903 0.065394766 0.499999829 0.727320886
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 18 0
# 0 4 1
# 0 7 1
# 1 7 1
# 1 13 1

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98_2_366901 Dupes Run TOTOPOL

CIF file