# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a8499e43-ec3e-4e8f-ad85-d46016d42d94/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 K3Na2SnAs3 / Cmce (64) / materials id 18447](https://mdr.nims.go.jp/datasets/aa10f5a7-eff3-4b4a-9afe-17cc10d76dd1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 K As Sn   1.0    20.2954451400000018    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7516716800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.3749131699999992 Na K As Sn  16  24  24   8Direct   0.9186958100000000  0.0000000000000000  0.5000000000000000   0.9186958100000000  0.5000000000000000  0.0000000000000000   0.5813041900000000  0.5000000000000000  0.5000000000000000   0.7449625100000000  0.5000000000000000  0.5000000000000000   0.7550374900000000  0.5000000000000000  0.0000000000000000   0.7550374900000000  0.0000000000000000  0.5000000000000000   0.7449625100000000  0.0000000000000000  0.0000000000000000   0.5813041900000000  0.0000000000000000  0.0000000000000000   0.4186958100000000  0.5000000000000000  0.5000000000000000   0.4186958100000000  0.0000000000000000  0.0000000000000000   0.0813041900000000  0.0000000000000000  0.5000000000000000   0.2449625100000000  0.0000000000000000  0.5000000000000000   0.2550374900000000  0.0000000000000000  0.0000000000000000   0.2550374900000000  0.5000000000000000  0.5000000000000000   0.2449625100000000  0.5000000000000000  0.0000000000000000   0.0813041900000000  0.5000000000000000  0.0000000000000000   0.6669339300000000  0.2679899000000000  0.3245538900000000   0.5000000000000000  0.7625711100000000  0.8218081900000000   0.5000000000000000  0.7374288900000000  0.3218081900000000   0.5000000000000000  0.2374288900000000  0.1781918100000000   0.8330660700000000  0.2679899000000000  0.1754461100000000   0.8330660700000000  0.7320101000000000  0.8245538900000000   0.6669339300000000  0.7320101000000000  0.6754461100000000   0.8330660700000000  0.2320101000000000  0.6754461100000000   0.6669339300000000  0.2320101000000000  0.8245538900000000   0.6669339300000000  0.7679899000000000  0.1754461100000000   0.8330660700000000  0.7679899000000000  0.3245538900000000   0.5000000000000000  0.2625711100000000  0.6781918100000000   0.1669339300000000  0.7679899000000000  0.3245538900000000   0.0000000000000000  0.2625711100000000  0.8218081900000000   0.0000000000000000  0.2374288900000000  0.3218081900000000   0.0000000000000000  0.7374288900000000  0.1781918100000000   0.3330660700000000  0.7679899000000000  0.1754461100000000   0.3330660700000000  0.2320101000000000  0.8245538900000000   0.1669339300000000  0.2320101000000000  0.6754461100000000   0.3330660700000000  0.7320101000000000  0.6754461100000000   0.1669339300000000  0.7320101000000000  0.8245538900000000   0.1669339300000000  0.2679899000000000  0.1754461100000000   0.3330660700000000  0.2679899000000000  0.3245538900000000   0.0000000000000000  0.7625711100000000  0.6781918100000000   0.6591366599999999  0.7227471300000000  0.8936107500000000   0.8408633400000000  0.7227471300000000  0.6063892500000000   0.8408633400000000  0.2772528700000000  0.3936107500000000   0.6591366599999999  0.2772528700000000  0.1063892500000000   0.8408633400000000  0.7772528700000000  0.1063892500000000   0.6591366599999999  0.7772528700000000  0.3936107500000000   0.6591366599999999  0.2227471300000000  0.6063892500000000   0.8408633400000000  0.2227471300000000  0.8936107500000000   0.5000000000000000  0.7057904699999999  0.0955645100000000   0.5000000000000000  0.2057904700000000  0.4044354900000000   0.5000000000000000  0.7942095300000001  0.5955645100000000   0.5000000000000000  0.2942095300000000  0.9044354900000000   0.1591366600000000  0.2227471300000000  0.8936107500000000   0.3408633400000000  0.2227471300000000  0.6063892500000000   0.3408633400000000  0.7772528700000000  0.3936107500000000   0.1591366600000000  0.7772528700000000  0.1063892500000000   0.3408633400000000  0.2772528700000000  0.1063892500000000   0.1591366600000000  0.2772528700000000  0.3936107500000000   0.1591366600000000  0.7227471300000000  0.6063892500000000   0.3408633400000000  0.7227471300000000  0.8936107500000000   0.0000000000000000  0.2057904700000000  0.0955645100000000   0.0000000000000000  0.7057904699999999  0.4044354900000000   0.0000000000000000  0.2942095300000000  0.5955645100000000   0.0000000000000000  0.7942095300000001  0.9044354900000000   0.9112046800000000  0.0000000000000000  0.0000000000000000   0.5887953200000000  0.0000000000000000  0.5000000000000000   0.5887953200000000  0.5000000000000000  0.0000000000000000   0.9112046800000000  0.5000000000000000  0.5000000000000000   0.4112046800000000  0.5000000000000000  0.0000000000000000   0.0887953200000000  0.5000000000000000  0.5000000000000000   0.0887953200000000  0.0000000000000000  0.0000000000000000   0.4112046800000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     3     1 0.000 0.000 0.000