# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e77dc7c8-392d-47c3-8d06-0128b9d331b5/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 Sr4TiP4 / P-43n (218) / materials id 15500](https://mdr.nims.go.jp/datasets/014170f8-ddc1-4076-aaf9-f2ca554d3259)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 Ti Sr   1.0    12.4895113700000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4895113700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4895113700000007 P Ti Sr  32   8  32Direct   0.8909045900000000  0.8909045900000000  0.8909045900000000   0.6090954100000000  0.3909045900000000  0.6090954100000000   0.3909045900000000  0.6090954100000000  0.6090954100000000   0.6090954100000000  0.6090954100000000  0.3909045900000000   0.8909045900000000  0.1090954100000000  0.1090954100000000   0.1090954100000000  0.1090954100000000  0.8909045900000000   0.1090954100000000  0.8909045900000000  0.1090954100000000   0.3909045900000000  0.3909045900000000  0.3909045900000000   0.6453588200000000  0.8920084600000000  0.6148989600000000   0.6453588200000000  0.1079915400000000  0.3851010400000000   0.8920084600000000  0.6148989600000000  0.6453588200000000   0.1079915400000000  0.6148989600000000  0.3546411800000000   0.6148989600000000  0.6453588200000000  0.8920084600000000   0.3851010400000000  0.3546411800000000  0.8920084600000000   0.8546411800000000  0.8851010400000000  0.3920084600000000   0.8546411800000000  0.1148989600000000  0.6079915400000000   0.1453588200000000  0.8851010400000000  0.6079915400000000   0.1148989600000000  0.6079915400000000  0.8546411800000000   0.6079915400000000  0.1453588200000000  0.8851010400000000   0.6079915400000000  0.8546411800000000  0.1148989600000000   0.8851010400000000  0.3920084600000000  0.8546411800000000   0.3920084600000000  0.8546411800000000  0.8851010400000000   0.8851010400000000  0.6079915400000000  0.1453588200000000   0.1148989600000000  0.3920084600000000  0.1453588200000000   0.3920084600000000  0.1453588200000000  0.1148989600000000   0.3851010400000000  0.6453588200000000  0.1079915400000000   0.6148989600000000  0.3546411800000000  0.1079915400000000   0.8920084600000000  0.3851010400000000  0.3546411800000000   0.1079915400000000  0.3851010400000000  0.6453588200000000   0.3546411800000000  0.1079915400000000  0.6148989600000000   0.3546411800000000  0.8920084600000000  0.3851010400000000   0.1453588200000000  0.1148989600000000  0.3920084600000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.1480523800000000  0.1480523800000000  0.1480523800000000   0.3519476200000000  0.6480523800000000  0.3519476200000000   0.6480523800000000  0.3519476200000000  0.3519476200000000   0.3519476200000000  0.3519476200000000  0.6480523800000000   0.1480523800000000  0.8519476200000000  0.8519476200000000   0.8519476200000000  0.8519476200000000  0.1480523800000000   0.8519476200000000  0.1480523800000000  0.8519476200000000   0.6480523800000000  0.6480523800000000  0.6480523800000000   0.9058675300000000  0.8624861600000000  0.6479230100000000   0.9058675300000000  0.1375138400000000  0.3520769900000000   0.8624861600000000  0.6479230100000000  0.9058675300000000   0.1375138400000000  0.6479230100000000  0.0941324700000000   0.6479230100000000  0.9058675300000000  0.8624861600000000   0.3520769900000000  0.0941324700000000  0.8624861600000000   0.5941324700000000  0.8520769900000000  0.3624861600000000   0.5941324700000000  0.1479230100000000  0.6375138400000000   0.4058675300000000  0.8520769900000000  0.6375138400000000   0.1479230100000000  0.6375138400000000  0.5941324700000000   0.6375138400000000  0.4058675300000000  0.8520769900000000   0.6375138400000000  0.5941324700000000  0.1479230100000000   0.8520769900000000  0.3624861600000000  0.5941324700000000   0.3624861600000000  0.5941324700000000  0.8520769900000000   0.8520769900000000  0.6375138400000000  0.4058675300000000   0.1479230100000000  0.3624861600000000  0.4058675300000000   0.3624861600000000  0.4058675300000000  0.1479230100000000   0.3520769900000000  0.9058675300000000  0.1375138400000000   0.6479230100000000  0.0941324700000000  0.1375138400000000   0.8624861600000000  0.3520769900000000  0.0941324700000000   0.1375138400000000  0.3520769900000000  0.9058675300000000   0.0941324700000000  0.1375138400000000  0.6479230100000000   0.0941324700000000  0.8624861600000000  0.3520769900000000   0.4058675300000000  0.1479230100000000  0.3624861600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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