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CIF file

# This CIF file was created by TO_anneal version 1.009

data_65_2_30_bgbmin.cif
# energy = 0.000558
#FD = 19.75 T-atoms/1000 Angstroms^3

_cell_length_a           14.1352
_cell_length_b           14.1335
_cell_length_c           8.1108
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23597 0.10812 0.18764
O O_11_1 0.19644 0.10847 0.00000
O O_11_2 0.24774 0.00000 0.25095
O O_12_1 0.16196 0.16329 0.30626
O O_12_2 0.16226 0.33915 0.19409
Si Si2 0.10791 0.26438 0.31242
O O_22_1 0.10757 0.30395 0.50000
O O_22_2 0.00000 0.25122 0.24885

_iza_sc_Energy_eV_TO2 = 0.000558

_iza_sc_FrameworkDensity = 19.748549

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 23 14.135197537 14.133527058 8.110774892 0.235969709 0.108116701 0.187642529 0.107908931 0.264383186 0.312416206 0.196438759 0.108465500 0.247740435 0.250951036 0.161964599 0.163293425 0.306260412 0.162257266 0.339145388 0.194091592 0.107570111 0.303945857 0.251222390 0.248845210 0.000557722
# Graph Descriptor
# 65
# 2
# 0 0 
# 6
# 0 20 0
# 0 22 0
# 0 0 1
# 0 3 1
# 1 21 1
# 1 24 1

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65_2_30 Dupes Run TOTOPOL

CIF file