# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2b13185e-aaee-4d77-9aa8-fc98482619a7/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 Pr10S19 / P4_2/n (86) / materials id 561375](https://mdr.nims.go.jp/datasets/9ebe6a60-e14d-4bd8-94ab-12d1b2e1101f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 Pr S   1.0     8.8941128000000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8941128000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.1143852999999986 Pr S  20  38Direct   0.5000000000000000  0.0000000000000000  0.6354283600000000   0.1037800300000000  0.1941734300000000  0.6470051200000000   0.6037800300000000  0.6941734300000000  0.8529948800000000   0.0979425700000000  0.2092707900000000  0.1274732000000000   0.5979425700000001  0.7092707899999999  0.3725268000000000   0.1941734300000000  0.8962199700000000  0.3529948800000000   0.5000000000000000  0.0000000000000000  0.1354283600000000   0.0000000000000000  0.5000000000000000  0.8645716400000000   0.8058265700000000  0.1037800300000000  0.3529948800000000   0.2907292100000000  0.5979425700000001  0.6274732000000001   0.3962199700000000  0.3058265700000000  0.8529948800000000   0.4020574300000000  0.2907292100000000  0.3725268000000000   0.9020574299999999  0.7907292100000000  0.1274732000000000   0.8962199700000000  0.8058265700000000  0.6470051200000000   0.6941734300000000  0.3962199700000000  0.1470051200000000   0.2092707900000000  0.9020574299999999  0.8725267999999999   0.7092707899999999  0.4020574300000000  0.6274732000000001   0.0000000000000000  0.5000000000000000  0.3645716400000000   0.3058265700000000  0.6037800300000000  0.1470051200000000   0.7907292100000000  0.0979425700000000  0.8725267999999999   0.0000000000000000  0.5000000000000000  0.6839252400000000   0.7197906600000000  0.9435293100000000  0.5012537500000001   0.6395462100000000  0.1724730100000000  0.4998697400000000   0.5975871600000000  0.7000708200000000  0.6757009100000000   0.5564706900000000  0.2197906600000000  0.0012537500000000   0.7000708200000000  0.4024128400000000  0.3242990900000000   0.0564706900000000  0.7197906600000000  0.4987462500000000   0.9024128400000000  0.7999291800000000  0.8242990900000000   0.6724730100000000  0.8604537900000000  0.9998697400000000   0.7802093400000000  0.5564706900000000  0.9987462499999999   0.1395462100000000  0.6724730100000000  0.0001302600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8975584900000000  0.8020926300000000  0.3121782600000000   0.2000708200000000  0.9024128400000000  0.1757009100000000   0.3020926300000000  0.6024415100000000  0.8121782600000000   0.2197906600000000  0.4435293100000000  0.9987462499999999   0.1024415100000000  0.1979073700000000  0.3121782600000000   0.2999291800000000  0.5975871600000000  0.3242990900000000   0.2802093400000000  0.0564706900000000  0.5012537500000001   0.8604537900000000  0.3275269900000000  0.0001302600000000   0.9435293100000000  0.2802093400000000  0.4987462500000000   0.0975871600000000  0.2000708200000000  0.8242990900000000   0.3275269900000000  0.1395462100000000  0.9998697400000000   0.5000000000000000  0.0000000000000000  0.3160747600000000   0.1724730100000000  0.3604537900000000  0.5001302599999999   0.0000000000000000  0.5000000000000000  0.1839252400000000   0.8275269900000000  0.6395462100000000  0.5001302599999999   0.3975584900000000  0.3020926300000000  0.1878217400000000   0.3604537900000000  0.8275269900000000  0.4998697400000000   0.6024415100000000  0.6979073700000000  0.1878217400000000   0.4435293100000000  0.7802093400000000  0.0012537500000000   0.7999291800000000  0.0975871600000000  0.1757009100000000   0.1979073700000000  0.8975584900000000  0.6878217400000000   0.6979073700000000  0.3975584900000000  0.8121782600000000   0.4024128400000000  0.2999291800000000  0.6757009100000000   0.5000000000000000  0.0000000000000000  0.8160747600000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8020926300000000  0.1024415100000000  0.6878217400000000vasp-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