# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e80e805c-0675-43f5-a84a-fd3a583e177a/download)
## Creator
[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)
## Rights
Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)
## Other metadata
[Ab-initio phonon calculation for Pb13(Cl3O5)2 / C2/c (15) / materials id 561236](https://mdr.nims.go.jp/datasets/05c816c3-2ef0-43ae-a8aa-6acee42ef914)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 52Pb 207.20000000 14.00000000 PAW_PBE Pb_d 06Sep2000 24Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 40O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/POSCAR-unitcell Pb Cl O 1.0 16.2250492800000004 0.0000000000000000 -0.0404473000000000 0.0000000000000000 6.9871859299999999 0.0000000000000000 -3.3024123900000002 0.0000000000000000 23.3715308099999994 Pb Cl O 52 24 40Direct 0.6040327900000000 0.7151603700000000 0.2903672500000000 0.8246773700000000 0.5552703900000000 0.3478433900000000 0.9162553900000000 0.0770426500000000 0.3666811100000000 0.5837446100000000 0.5770426500000000 0.1333188900000000 0.6352353700000000 0.4089139000000000 0.4173872500000000 0.6040327900000000 0.2848396300000000 0.7903672500000000 0.9530154000000000 0.7505695600000000 0.4891852200000000 0.7327371000000000 0.0975963200000000 0.9372294300000000 0.5837446100000000 0.4229573500000000 0.6333188900000000 0.5000000000000000 0.2559234000000000 0.2500000000000000 0.9530154000000000 0.2494304400000000 0.9891852200000000 0.6352353700000000 0.5910861000000001 0.9173872500000000 0.7672629000000000 0.4024036800000000 0.0627705700000000 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0.9089138999999999 0.4173872500000000 0.1040327900000000 0.7848396300000000 0.7903672500000000 0.4530154000000000 0.2505695600000000 0.4891852200000000 0.2327371000000000 0.5975963200000001 0.9372294300000000 0.0837446100000000 0.9229573500000000 0.6333188900000000 0.0000000000000000 0.7559234000000000 0.2500000000000000 0.4530154000000000 0.7494304400000000 0.9891852200000000 0.1352353700000000 0.0910861000000000 0.9173872500000000 0.2672629000000000 0.9024036800000000 0.0627705700000000 0.2327371000000000 0.4024036800000000 0.4372294300000000 0.4162553900000000 0.4229573500000000 0.8666811100000000 0.2672629000000000 0.0975963200000000 0.5627705700000001 0.3959672100000000 0.2848396300000000 0.7096327499999999 0.3959672100000000 0.7151603700000000 0.2096327500000000 0.0469846000000000 0.7505695600000000 0.0108147800000000 0.3246773700000000 0.9447296100000000 0.8478433900000000 0.0469846000000000 0.2494304400000000 0.5108147800000000 0.3647646300000000 0.4089139000000000 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0.9828662800000000 0.1822147900000000 0.8280106500000000 0.8476719699999999 0.5184338700000000 0.8590451900000000 0.8070808600000000 0.4015445000000000 0.9906173200000000 0.9918220800000001 0.5583449300000001 0.6957997499999999 0.6429380000000000 0.3638686700000000 0.6957997499999999 0.3570620000000000 0.8638686700000000 0.6719893500000000 0.6523280300000001 0.4815661300000000 0.8042002500000001 0.1429380000000000 0.1361313300000000 0.5093826800000000 0.5081779199999998 0.4416550700000000 0.6409548100000000 0.6929191400000000 0.5984555000000000 0.9750997700000000 0.0171337200000000 0.6822147900000000 0.6409548100000000 0.3070808600000000 0.0984555000000000 0.8042002500000001 0.8570620000000000 0.6361313300000000 0.8280106500000000 0.1523280300000000 0.0184338700000000 0.0249002300000000 0.9828662800000000 0.3177852100000000 0.1719893500000000 0.8476719699999999 0.9815661300000000 0.4906173200000000 0.5081779199999998 0.0583449300000000 0.3590451900000000 0.6929191400000000 0.9015445000000000 0.0249002300000000 0.0171337200000000 0.8177852100000000 0.0093826800000000 0.9918220800000001 0.9416550700000000 0.4750997700000000 0.4828662800000000 0.1822147900000000 0.3280106500000000 0.3476719700000000 0.5184338700000000 0.3590451900000000 0.3070808600000000 0.4015445000000000 0.4906173200000000 0.4918220800000000 0.5583449300000001 0.1957997500000000 0.1429380000000000 0.3638686700000000 0.1957997500000000 0.8570620000000000 0.8638686700000000 0.1719893500000000 0.1523280300000000 0.4815661300000000 0.3042002500000000 0.6429380000000000 0.1361313300000000 0.0093826800000000 0.0081779200000000 0.4416550700000000 0.1409548100000000 0.1929191400000000 0.5984555000000000 0.4750997700000000 0.5171337200000000 0.6822147900000000 0.1409548100000000 0.8070808600000000 0.0984555000000000 0.3042002500000000 0.3570620000000000 0.6361313300000000 0.3280106500000000 0.6523280300000001 0.0184338700000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma 1 3 1 0.000 0.000 0.000