# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/334c9c28-d440-4937-8264-fef27715ec3d/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 P2Pb3S8 / P2_13 (198) / materials id 28140](https://mdr.nims.go.jp/datasets/7a348a52-f6e5-401e-805a-bd2d8145b327)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 P S Pb   1.0    10.8363898200000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8363898200000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8363898200000008 P S Pb   8  32  12Direct   0.1515322700000000  0.3484677300000000  0.6515322700000000   0.3484677300000000  0.6515322700000000  0.1515322700000000   0.6515322700000000  0.1515322700000000  0.3484677300000000   0.8484677300000000  0.8484677300000000  0.8484677300000000   0.4274521700000000  0.0725478300000000  0.9274521700000000   0.0725478300000000  0.9274521700000000  0.4274521700000000   0.9274521700000000  0.4274521700000000  0.0725478300000000   0.5725478300000000  0.5725478300000000  0.5725478300000000   0.4502775400000000  0.7280458800000000  0.2922407000000000   0.0497224600000000  0.2719541200000000  0.7922407000000000   0.2719541200000000  0.7922407000000000  0.0497224600000000   0.7922407000000000  0.0497224600000000  0.2719541200000000   0.7719541200000000  0.7077593000000000  0.9502775400000000   0.9502775400000000  0.7719541200000000  0.7077593000000000   0.2280458800000000  0.2077593000000000  0.5497224600000000   0.7280458800000000  0.2922407000000000  0.4502775400000000   0.5497224600000000  0.2280458800000000  0.2077593000000000   0.2922407000000000  0.4502775400000000  0.7280458800000000   0.2077593000000000  0.5497224600000000  0.2280458800000000   0.7077593000000000  0.9502775400000000  0.7719541200000000   0.4616728200000000  0.4616728200000000  0.4616728200000000   0.0383271800000000  0.5383271800000000  0.9616728200000000   0.9616728200000000  0.0383271800000000  0.5383271800000000   0.5383271800000000  0.9616728200000000  0.0383271800000000   0.9571862799999999  0.9571862799999999  0.9571862799999999   0.5428137200000001  0.0428137200000000  0.4571862800000000   0.4571862800000000  0.5428137200000001  0.0428137200000000   0.0428137200000000  0.4571862800000000  0.5428137200000001   0.0899486300000000  0.0055542300000000  0.2564620500000000   0.2564620500000000  0.0899486300000000  0.0055542300000000   0.0055542300000000  0.2564620500000000  0.0899486300000000   0.4944457700000000  0.7435379500000000  0.5899486300000000   0.7564620500000000  0.4100513700000000  0.9944457700000000   0.9944457700000000  0.7564620500000000  0.4100513700000000   0.2435379500000000  0.9100513700000000  0.5055542300000000   0.7435379500000000  0.5899486300000000  0.4944457700000000   0.5055542300000000  0.2435379500000000  0.9100513700000000   0.5899486300000000  0.4944457700000000  0.7435379500000000   0.9100513700000000  0.5055542300000000  0.2435379500000000   0.4100513700000000  0.9944457700000000  0.7564620500000000   0.0267000200000000  0.7432663800000000  0.1387595800000000   0.5267000200000000  0.7567336200000000  0.8612404200000000   0.9732999800000000  0.2432663800000000  0.3612404200000000   0.7567336200000000  0.8612404200000000  0.5267000200000000   0.3612404200000000  0.9732999800000000  0.2432663800000000   0.8612404200000000  0.5267000200000000  0.7567336200000000   0.7432663800000000  0.1387595800000000  0.0267000200000000   0.1387595800000000  0.0267000200000000  0.7432663800000000   0.2432663800000000  0.3612404200000000  0.9732999800000000   0.2567336200000000  0.6387595800000000  0.4732999800000000   0.6387595800000000  0.4732999800000000  0.2567336200000000   0.4732999800000000  0.2567336200000000  0.6387595800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     2     2 0.000 0.000 0.000