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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_34_bgbmin.cif
# energy = 3.741499
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           11.2924
_cell_length_b           11.2924
_cell_length_c           11.2924
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 3 2'
_symmetry_Int_Tables_number 214

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 -0.11590 -0.00566 0.09035
O O_11_1 -0.27397 0.00000 0.25000
O O_11_2 -0.07223 0.00000 0.25000
O O_11_3 -0.12500 0.12500 0.12500
O O_11_4 -0.10117 0.12500 0.35117

_iza_sc_Energy_eV_TO2 = 3.741499

_iza_sc_FrameworkDensity = 33.333321

_iza_sc_avgTD10 = 1151.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 98 149 193 253 330 399 475 569 674 754

loop_
_iza_sc_VertexSymbols
4.4.4.9_{7}.9_{4}.9_{30}

#MMJT_TO_anneal_parms 8 11.292433760 -0.115898501 -0.005657060 0.090353763 -0.273968519 -0.072229623 0.124999959 0.351167306 3.741498921
# Graph Descriptor
# 214
# 1
# 0 
# 4
# 0 3 0
# 0 4 0
# 0 21 0
# 0 39 0

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214_1_34 Dupes Run TOTOPOL

CIF file