# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b146da8-0564-40d8-b9fe-b0b66381ce9c/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 P4S3I2 / Pnma (62) / materials id 608106](https://mdr.nims.go.jp/datasets/c6136003-51df-4bc7-a51d-e3999b7f3a30)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 I   1.0     9.0571843699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.2728457400000011    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5769225499999999 P S I  16  12   8Direct   0.4922738700000000  0.3538699800000000  0.4702818500000000   0.9922738700000000  0.3538699800000000  0.0297181500000000   0.1223232500000000  0.7500000000000000  0.8125945500000000   0.3776767500000000  0.2500000000000000  0.3125945500000000   0.0077261300000000  0.6461300200000000  0.9702818500000000   0.2592619100000000  0.7500000000000000  0.2610047200000000   0.5077261300000000  0.6461300200000000  0.5297181500000000   0.5077261300000000  0.8538699800000000  0.5297181500000000   0.2407380900000000  0.2500000000000000  0.7610047200000000   0.7592619100000000  0.7500000000000000  0.2389952800000000   0.0077261300000000  0.8538699800000000  0.9702818500000000   0.4922738700000000  0.1461300200000000  0.4702818500000000   0.7407380900000000  0.2500000000000000  0.7389952799999999   0.6223232500000000  0.7500000000000000  0.6874054500000000   0.8776767500000000  0.2500000000000000  0.1874054500000000   0.9922738700000000  0.1461300200000000  0.0297181500000000   0.8866548700000000  0.1473271000000000  0.7402193300000000   0.3866548700000000  0.1473271000000000  0.7597806700000000   0.1133451300000000  0.8526729000000000  0.2597806700000000   0.8290012000000000  0.7500000000000000  0.5433940400000000   0.6133451300000000  0.8526729000000000  0.2402193300000000   0.8866548700000000  0.3526729000000000  0.7402193300000000   0.6709988000000000  0.2500000000000000  0.0433940400000000   0.6133451300000000  0.6473271000000000  0.2402193300000000   0.3866548700000000  0.3526729000000000  0.7597806700000000   0.3290012000000000  0.7500000000000000  0.9566059600000000   0.1709988000000000  0.2500000000000000  0.4566059600000000   0.1133451300000000  0.6473271000000000  0.2597806700000000   0.6508259000000001  0.9605332100000000  0.7177967400000000   0.3491741000000000  0.0394667900000000  0.2822032600000000   0.3491741000000000  0.4605332100000000  0.2822032600000000   0.1508259000000000  0.9605332100000000  0.7822032600000000   0.1508259000000000  0.5394667900000000  0.7822032600000000   0.8491740999999999  0.0394667900000000  0.2177967400000000   0.8491740999999999  0.4605332100000000  0.2177967400000000   0.6508259000000001  0.5394667900000000  0.7177967400000000vasp-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     1     3 0.000 0.000 0.000