# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ca19c11-1a6e-4463-a6a4-2de079701e1d/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 NaNdH2S2O9 / P3_121 (152) / materials id 560799](https://mdr.nims.go.jp/datasets/10396e11-f661-4c5c-a8b0-319daa00e656)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   3</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>   6</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   6</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  27</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Na Nd H S O   1.0     6.9461934799999998    0.0000000000000000    0.0000000000000000    -3.4730967599999998    6.0155800299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8445751500000007 Na Nd H S O   3   3   6   6  27Direct   0.5280589800000000  0.0000000000000000  0.3333333300000000   0.4719410200000000  0.4719410200000000  0.0000000000000000   0.0000000000000000  0.5280589800000000  0.6666666700000000   0.4328321200000000  0.4328321200000000  0.5000000000000000   0.0000000000000000  0.5671678800000000  0.1666666700000000   0.5671678800000000  0.0000000000000000  0.8333333300000000   0.0458295000000000  0.9428289900000000  0.4628577100000000   0.1030005200000000  0.0571710100000000  0.2038089600000000   0.9428289900000000  0.0458295000000000  0.5371422900000000   0.9541705000000000  0.8969994800000000  0.8704756300000001   0.8969994800000000  0.9541705000000000  0.1295243700000000   0.0571710100000000  0.1030005200000000  0.7961910400000000   0.4545207000000000  0.4412630000000000  0.7426524700000000   0.5587370000000000  0.0132577200000000  0.0759858000000000   0.9867422800000000  0.5454793000000000  0.4093191300000000   0.0132577200000000  0.5587370000000000  0.9240142000000000   0.4412630000000000  0.4545207000000000  0.2573475300000000   0.5454793000000000  0.9867422800000000  0.5906808700000000   0.4913578200000000  0.1345018100000000  0.0026943400000000   0.0000000000000000  0.9203528400000001  0.1666666700000000   0.6119954200000000  0.8695932000000000  0.0094742700000000   0.9203528400000001  0.0000000000000000  0.8333333300000000   0.0796471600000000  0.0796471600000000  0.5000000000000000   0.1304068000000000  0.7424022200000000  0.3428076000000000   0.4083362600000000  0.2407146300000000  0.8029898600000001   0.3807967300000000  0.8786055100000000  0.1513442700000000   0.5021912399999999  0.1213944900000000  0.5153224000000001   0.8654981900000001  0.3568560300000000  0.3360276700000000   0.3568560300000000  0.8654981900000001  0.6639723300000000   0.5916637400000000  0.8323783800000000  0.5303434800000000   0.7424022200000000  0.1304068000000000  0.6571924000000000   0.7592853700000000  0.1676216200000000  0.1363231900000000   0.4978087600000000  0.6192032700000000  0.8180109400000000   0.8323783800000000  0.5916637400000000  0.4696565200000000   0.5086421800000001  0.6431439700000000  0.3306390000000000   0.6192032700000000  0.4978087600000000  0.1819890600000000   0.1213944900000000  0.5021912399999999  0.4846776000000000   0.6431439700000000  0.5086421800000001  0.6693610000000000   0.1345018100000000  0.4913578200000000  0.9973056600000000   0.2407146300000000  0.4083362600000000  0.1970101400000000   0.1676216200000000  0.7592853700000000  0.8636768100000000   0.8695932000000000  0.6119954200000000  0.9905257300000000   0.3880045800000000  0.2575977800000000  0.3238590700000000   0.8786055100000000  0.3807967300000000  0.8486557299999999   0.2575977800000000  0.3880045800000000  0.6761409300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     3     2 0.000 0.000 0.000