# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8eb2cf4e-8fd2-4330-9277-24ec1d6d6823/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 Na2CuSbS3 / P2_1/c (14) / materials id 555871](https://mdr.nims.go.jp/datasets/d6bf808c-fe42-434b-bd16-88a96440398d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na Cu Sb S   1.0     5.7875705999999996    0.0000000000000000   -0.0314240900000000     0.0000000000000000   16.8662315700000001    0.0000000000000000    -3.1836550099999998    0.0000000000000000    6.2276505699999998 Na Cu Sb S   8   4   4  12Direct   0.1575023900000000  0.9610726400000000  0.3101111600000000   0.8424976100000000  0.4610726400000000  0.1898888400000000   0.4257312500000000  0.8840963300000000  0.8830743599999999   0.5742687500000000  0.3840963300000000  0.6169256400000001   0.5742687500000000  0.1159036700000000  0.1169256400000000   0.4257312500000000  0.6159036700000000  0.3830743600000000   0.8424976100000000  0.0389273600000000  0.6898888400000001   0.1575023900000000  0.5389273600000000  0.8101111599999999   0.1069771700000000  0.7858679500000000  0.0932374600000000   0.1069771700000000  0.7141320500000000  0.5932374600000000   0.8930228300000000  0.2141320500000000  0.9067625400000000   0.8930228300000000  0.2858679500000000  0.4067625400000000   0.7454410300000001  0.8252514700000000  0.5177773400000000   0.2545589700000000  0.1747485300000000  0.4822226600000000   0.7454410300000001  0.6747485300000000  0.0177773400000000   0.2545589700000000  0.3252514700000000  0.9822226600000000   0.2861474200000000  0.8016461800000000  0.4503070300000000   0.3414220100000000  0.0561722200000000  0.6963087400000000   0.0861373300000000  0.3876215800000000  0.6277263399999999   0.3414220100000000  0.4438277800000000  0.1963087400000000   0.2861474200000000  0.6983538200000000  0.9503070300000001   0.7138525800000000  0.3016461800000000  0.0496929700000000   0.9138626700000000  0.8876215800000000  0.8722736600000001   0.6585779899999999  0.9438277800000000  0.3036912600000000   0.6585779899999999  0.5561722200000000  0.8036912600000000   0.7138525800000000  0.1983538200000000  0.5496929699999999   0.0861373300000000  0.1123784200000000  0.1277263400000000   0.9138626700000000  0.6123784200000000  0.3722736600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1     3 0.000 0.000 0.000