# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ee089b64-c3a6-4e15-b089-42d41527ab19/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 La10S19 / P4_2/n (86) / materials id 558229](https://mdr.nims.go.jp/datasets/c8447e67-fee5-490d-bea3-656c9a359bf9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  38</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 La S   1.0     9.0109525599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0109525599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.1343588800000006 La S  20  38Direct   0.2910953600000000  0.5978994200000001  0.6272640400000000   0.9021005800000000  0.7910953600000000  0.1272640400000000   0.1938866700000000  0.8969968500000000  0.3517578700000000   0.4021005800000000  0.2910953600000000  0.3727359600000000   0.2089046400000000  0.9021005800000000  0.8727359600000000   0.8969968500000000  0.8061133300000000  0.6482421300000001   0.5000000000000000  0.0000000000000000  0.6366290700000000   0.3061133300000000  0.6030031499999999  0.1482421300000000   0.7089046400000000  0.4021005800000000  0.6272640400000000   0.5000000000000000  0.0000000000000000  0.1366290700000000   0.0978994200000000  0.2089046400000000  0.1272640400000000   0.0000000000000000  0.5000000000000000  0.3633709300000000   0.7910953600000000  0.0978994200000000  0.8727359600000000   0.1030031500000000  0.1938866700000000  0.6482421300000001   0.0000000000000000  0.5000000000000000  0.8633709300000000   0.5978994200000001  0.7089046400000000  0.3727359600000000   0.3969968500000000  0.3061133300000000  0.8517578700000000   0.6030031499999999  0.6938866699999999  0.8517578700000000   0.6938866699999999  0.3969968500000000  0.1482421300000000   0.8061133300000000  0.1030031500000000  0.3517578700000000   0.8974011600000000  0.8027604200000000  0.3124984200000000   0.8027604200000000  0.1025988400000000  0.6875015799999999   0.2006747900000000  0.9016804600000000  0.1739986200000000   0.1692864100000000  0.3587886600000000  0.5001678600000000   0.5000000000000000  0.0000000000000000  0.3174881400000000   0.9449364700000000  0.2801186400000000  0.4986198400000000   0.7198813600000000  0.9449364700000000  0.5013801600000001   0.7801186400000000  0.5550635300000000  0.9986198400000000   0.3587886600000000  0.8307135900000000  0.4998321400000000   0.7006747900000000  0.4016804600000000  0.3260013800000000   0.4016804600000000  0.2993252100000000  0.6739986200000000   0.1025988400000000  0.1972395800000000  0.3124984200000000   0.6412113400000000  0.1692864100000000  0.4998321400000000   0.9016804600000000  0.7993252100000000  0.8260013800000000   0.5000000000000000  0.0000000000000000  0.8174881400000000   0.3307135900000000  0.1412113400000000  0.9998321400000000   0.3027604200000000  0.6025988400000000  0.8124984200000001   0.3974011600000000  0.3027604200000000  0.1875015800000000   0.5550635300000000  0.2198813600000000  0.0013801600000000   0.0550635300000000  0.7198813600000000  0.4986198400000000   0.6692864100000000  0.8587886600000000  0.9998321400000000   0.7993252100000000  0.0983195400000000  0.1739986200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8307135900000000  0.6412113400000000  0.5001678600000000   0.0000000000000000  0.5000000000000000  0.1825118600000000   0.2198813600000000  0.4449364700000000  0.9986198400000000   0.2801186400000000  0.0550635300000000  0.5013801600000001   0.6025988400000000  0.6972395800000000  0.1875015800000000   0.1412113400000000  0.6692864100000000  0.0001678600000000   0.6972395800000000  0.3974011600000000  0.8124984200000001   0.4449364700000000  0.7801186400000000  0.0013801600000000   0.1972395800000000  0.8974011600000000  0.6875015799999999   0.5983195400000000  0.7006747900000000  0.6739986200000000   0.0983195400000000  0.2006747900000000  0.8260013800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.6825118600000000   0.8587886600000000  0.3307135900000000  0.0001678600000000   0.2993252100000000  0.5983195400000000  0.3260013800000000vasp-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     1 0.000 0.000 0.000