# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e7272770-cd9b-4b84-b0ec-6eb45dbe840b/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 Y(AlCl4)3 / P3_112 (151) / materials id 570857](https://mdr.nims.go.jp/datasets/00f6dcd2-6457-4896-af46-6b20aa814744)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   3</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>   9</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Y Al Cl   1.0    10.6213408600000001    0.0000000000000000    0.0000000000000000    -5.3106704400000000    9.1983510200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.7909340399999998 Y Al Cl   3   9  36Direct   0.5078155400000000  0.4921844600000000  0.3333333300000000   0.9843689100000000  0.4921844600000000  0.0000000000000000   0.5078155400000000  0.0156310900000000  0.6666666700000000   0.6354558600000000  0.7671290600000000  0.7310895200000000   0.7286429200000000  0.2713570800000000  0.8333333300000000   0.6354558600000000  0.8683267700000000  0.2689104800000000   0.2328709400000000  0.3645441400000000  0.9355771500000000   0.2328709400000000  0.8683267700000000  0.0644228500000000   0.1316732300000000  0.3645441400000000  0.3977561800000000   0.5427141200000001  0.2713570800000000  0.5000000000000000   0.1316732300000000  0.7671290600000000  0.6022438200000000   0.7286429200000000  0.4572858800000000  0.1666666700000000   0.6585145900000000  0.8860921700000000  0.6116246900000000   0.4130720800000000  0.2060125000000000  0.6136139800000000   0.8364652900000000  0.8430789100000000  0.7908124100000000   0.8323289100000000  0.3304406600000000  0.1475034300000000   0.5067245000000000  0.8502273700000000  0.7969905100000000   0.0066136000000000  0.8430789100000000  0.5425209200000001   0.1569210900000000  0.9933864000000000  0.1241457400000000   0.6695593399999999  0.1676710900000000  0.5191632300000000   0.0370685400000000  0.5427631900000001  0.6236581000000000   0.5056946099999999  0.5427631900000001  0.7096752300000000   0.1497726300000000  0.4932755000000000  0.8696761600000000   0.8364652900000000  0.9933864000000000  0.2091875900000000   0.4981117300000000  0.1676710900000000  0.8141701000000000   0.6585145900000000  0.7724224200000001  0.3883753100000000   0.6695593399999999  0.5018882700000000  0.4808367700000000   0.0066136000000000  0.1635347100000000  0.4574790800000000   0.7929403699999999  0.2060125000000000  0.7197193600000000   0.8323289100000000  0.5018882700000000  0.8524965700000000   0.3435028800000000  0.8502273700000000  0.5363428299999999   0.2275775800000000  0.8860921700000000  0.7217086400000000   0.4572368100000000  0.9629314600000000  0.0430085700000000   0.1139078300000000  0.3414854100000000  0.0550419700000000   0.7939875000000001  0.5869279199999999  0.0530526900000000   0.2275775800000000  0.3414854100000000  0.2782913600000000   0.1569210900000000  0.1635347100000000  0.8758542600000000   0.4981117300000000  0.3304406600000000  0.1858299000000000   0.1497726300000000  0.6564971200000000  0.1303238400000000   0.1139078300000000  0.7724224200000001  0.9449580300000000   0.7939875000000001  0.2070596300000000  0.9469473100000000   0.7929403699999999  0.5869279199999999  0.2802806400000000   0.4572368100000000  0.4943053900000000  0.9569914300000000   0.5056946099999999  0.9629314600000000  0.2903247700000000   0.4130720800000000  0.2070596300000000  0.3863860200000000   0.3435028800000000  0.4932755000000000  0.4636571700000000   0.0370685400000000  0.4943053900000000  0.3763419000000000   0.5067245000000000  0.6564971200000000  0.2030094900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2     1 0.000 0.000 0.000