# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/62d42ce9-551c-4772-a127-767bbeb6156e/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 Ba4Nd2Cd3Se10 / Cmc2_1 (36) / materials id 10409](https://mdr.nims.go.jp/datasets/00fc27af-beb6-42b2-beae-ade9f1dd4fd1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 Se Cd Ba Nd   1.0     4.3368064700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.6995119299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   27.4235108300000014 Se Cd Ba Nd  40  12  16   8Direct   0.0000000000000000  0.0815351100000000  0.3251669700000000   0.5000000000000000  0.4184648900000000  0.8251669699999999   0.0000000000000000  0.0957295700000000  0.1810295900000000   0.5000000000000000  0.4042704300000000  0.6810295900000001   0.0000000000000000  0.1563064900000000  0.4906365400000000   0.5000000000000000  0.3436935100000000  0.9906365400000000   0.0000000000000000  0.1594041800000000  0.0174451100000000   0.5000000000000000  0.3405958200000000  0.5174451099999999   0.0000000000000000  0.2589192100000000  0.7724695100000000   0.5000000000000000  0.2410807900000000  0.2724695100000000   0.0000000000000000  0.2898068700000000  0.3756195800000000   0.5000000000000000  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0.0000000000000000  0.3528691900000000  0.0454841000000000   0.5000000000000000  0.1471308100000000  0.5454841000000000   0.5000000000000000  0.7854061400000000  0.2319525500000000   0.0000000000000000  0.7145938600000000  0.7319525499999999   0.5000000000000000  0.8442566700000000  0.4603882500000000   0.0000000000000000  0.6557433300000000  0.9603882500000001   0.5000000000000000  0.8528691900000001  0.0454841000000000   0.0000000000000000  0.6471308099999999  0.5454841000000000   0.5000000000000000  0.4069118500000000  0.3387449200000000   0.0000000000000000  0.0930881500000000  0.8387449200000000   0.5000000000000000  0.4255935500000000  0.1579164400000000   0.0000000000000000  0.0744064500000000  0.6579164399999999   0.0000000000000000  0.3326350900000000  0.6079691700000001   0.5000000000000000  0.1673649100000000  0.1079691700000000   0.0000000000000000  0.3339533500000000  0.8937990800000000   0.5000000000000000  0.1660466500000000  0.3937990800000000   0.0000000000000000  0.9069118500000000  0.3387449200000000   0.5000000000000000  0.5930881500000000  0.8387449200000000   0.0000000000000000  0.9255935500000000  0.1579164400000000   0.5000000000000000  0.5744064500000000  0.6579164399999999   0.5000000000000000  0.8326350900000000  0.6079691700000001   0.0000000000000000  0.6673649100000000  0.1079691700000000   0.5000000000000000  0.8339533500000000  0.8937990800000000   0.0000000000000000  0.6660466500000000  0.3937990800000000   0.5000000000000000  0.4965456000000000  0.4992545000000000   0.0000000000000000  0.0034544000000000  0.9992545000000000   0.0000000000000000  0.4145912600000000  0.7538915600000000   0.5000000000000000  0.0854087400000000  0.2538915600000000   0.0000000000000000  0.9965456000000000  0.4992545000000000   0.5000000000000000  0.5034544000000001  0.9992545000000000   0.5000000000000000  0.9145912600000000  0.7538915600000000   0.0000000000000000  0.5854087400000000  0.2538915600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     5     1     1 0.000 0.000 0.000