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CIF file

# This CIF file was created by TO_anneal version 1.009

data_150_2_9673_bgbmin.cif
# energy = 0.026225
#FD = 21.33 T-atoms/1000 Angstroms^3

_cell_length_a           11.1119
_cell_length_b           11.1119
_cell_length_c           5.2620
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 2 1'
_symmetry_Int_Tables_number 150

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27120 0.49140 0.49910
O O_11_1 0.17711 0.56576 0.49959
O O_12_1 0.23994 0.39766 0.24724
O O_12_2 0.39525 0.23813 0.25206
Si Si2 0.30826 0.15954 0.00065
O O_22_1 0.16477 0.16477 0.00000
O O_22_2 0.27519 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.026225

_iza_sc_FrameworkDensity = 21.326790

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 19 11.111890479 5.261980195 0.271201900 0.491396854 0.499103259 0.308263004 0.159542445 0.000653060 0.177109970 0.565759605 0.499593239 0.239937490 0.397656671 0.247244558 0.395245298 0.238126906 0.252064579 0.164766987 0.275193342 0.026224984
# Graph Descriptor
# 150
# 2
# 0 0 
# 5
# 0 3 0
# 0 7 1
# 0 8 1
# 1 7 1
# 1 9 1

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150_2_9673 Dupes Run TOTOPOL

CIF file