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CIF file

# This CIF file was created by TO_anneal version 1.007

data_213_1_165_bgbmin.cif
# energy = 1.908911
#FD = 15.11 T-atoms/1000 Angstroms^3

_cell_length_a           11.6680
_cell_length_b           11.6680
_cell_length_c           11.6680
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 3 2'
_symmetry_Int_Tables_number 213

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 -0.02649 0.30502 0.20377
O O_11_1 0.00335 0.10954 0.10953
O O_11_2 0.19340 0.27307 0.03986

_iza_sc_Energy_eV_TO2 = 1.908911

_iza_sc_FrameworkDensity = 15.108334

_iza_sc_avgTD10 = 697.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 38 64 89 112 150 196 229 260 324 390 425

loop_
_iza_sc_VertexSymbols
3.14_{75}.4.4.14_{30}.14_{30}

#MMJT_TO_anneal_parms 10 11.668048329 -0.026486354 0.305016402 0.203770306 0.003348358 0.109542551 0.109529093 0.193402958 0.273071725 0.039864730 1.908910576
# Graph Descriptor
# 213
# 1
# 0 
# 2
# 0 13 0
# 0 41 0

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213_1_165 Dupes Run TOTOPOL

CIF file