# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f499a28d-1025-4736-9cf5-b40282ecd091/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 Sr3P14 / P2_1/c (14) / materials id 1853](https://mdr.nims.go.jp/datasets/dc3cc8a0-3490-41ad-8562-b9035896bcaf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 112</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</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 Sr   1.0     6.2677915300000002    0.0000000000000000   -0.0081028600000000     0.0000000000000000   12.6089374900000006    0.0000000000000000    -6.2886279700000003    0.0000000000000000    9.5000107699999994 P Sr  28   6Direct   0.2924954300000000  0.6845156100000001  0.9633367800000000   0.7075045700000000  0.1845156100000000  0.5366632200000000   0.7075045700000000  0.3154843900000000  0.0366632200000000   0.2924954300000000  0.8154843899999999  0.4633367800000000   0.4339307900000000  0.5817642199999999  0.8697159500000000   0.5660692100000000  0.0817642200000000  0.6302840500000000   0.5660692100000000  0.4182357800000000  0.1302840500000000   0.4339307900000000  0.9182357800000001  0.3697159500000000   0.9082562199999999  0.7134888200000000  0.7738784200000000   0.0917437800000000  0.2134888200000000  0.7261215800000000   0.0917437800000000  0.2865111800000000  0.2261215800000000   0.9082562199999999  0.7865111800000000  0.2738784200000000   0.7599992000000000  0.5563700600000000  0.6775281600000000   0.2400008000000000  0.0563700600000000  0.8224718400000000   0.2400008000000000  0.4436299400000000  0.3224718400000000   0.7599992000000000  0.9436299400000000  0.1775281600000000   0.0178432800000000  0.7760858100000000  0.6351607900000000   0.9821567200000000  0.2760858100000000  0.8648392100000000   0.9821567200000000  0.2239141900000000  0.3648392100000000   0.0178432800000000  0.7239141900000000  0.1351607900000000   0.9027330000000000  0.0009545200000000  0.8128443900000000   0.0972670000000000  0.5009545200000001  0.6871556100000000   0.0972670000000000  0.9990454800000000  0.1871556100000000   0.9027330000000000  0.4990454800000000  0.3128443900000000   0.2544033400000000  0.6457365300000000  0.6448002100000000   0.7455966600000000  0.1457365300000000  0.8551997900000000   0.7455966600000000  0.3542634700000000  0.3551997900000000   0.2544033400000000  0.8542634700000000  0.1448002100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5774988599999999  0.8422959800000001  0.8766244300000000   0.4225011400000000  0.3422959800000000  0.6233755700000000   0.4225011400000000  0.1577040200000000  0.1233755700000000   0.5774988599999999  0.6577040199999999  0.3766244300000000vasp-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     4     2     2 0.000 0.000 0.000