# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0ba46bab-e8d0-40a3-8705-22f2cc157dc8/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 Dy(AlCl4)3 / P3_112 (151) / materials id 28714](https://mdr.nims.go.jp/datasets/aa5f0193-ed05-43f9-90e3-9690e3396176)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>   3</c><c>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 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 Al Cl Dy   1.0    10.6185628699999999    0.0000000000000000    0.0000000000000000    -5.3092814400000004    9.1959452099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.7751442500000003 Al Cl Dy   9  36   3Direct   0.7286145800000000  0.2713854200000000  0.8333333300000000   0.1320389400000000  0.7673584200000000  0.6023049200000000   0.2326415800000000  0.3646804900000000  0.9356382500000000   0.6353195100000000  0.8679610600000001  0.2689715900000000   0.7286145800000000  0.4572292000000000  0.1666666700000000   0.5427708000000000  0.2713854200000000  0.5000000000000000   0.1320389400000000  0.3646804900000000  0.3976950800000000   0.6353195100000000  0.7673584200000000  0.7310284100000000   0.2326415800000000  0.8679610600000001  0.0643617500000000   0.0069380500000000  0.8432151800000001  0.5424140600000000   0.8362771300000000  0.9930619500000000  0.2090807300000000   0.1567848200000000  0.1637228700000000  0.8757474000000000   0.7927263500000000  0.5868174800000000  0.2804112100000000   0.4131825200000000  0.2059088700000000  0.6137445500000001   0.7940911300000000  0.2072736500000000  0.9470778800000000   0.4131825200000000  0.2072736500000000  0.3862554500000000   0.7940911300000000  0.5868174800000000  0.0529221200000000   0.7927263500000000  0.2059088700000000  0.7195887900000000   0.2280676800000000  0.3415133600000000  0.2782181500000000   0.6584866400000000  0.8865543400000000  0.6115514799999999   0.1134456600000000  0.7719323200000000  0.9448848200000000   0.6584866400000000  0.7719323200000000  0.3884485200000000   0.1134456600000000  0.3415133600000000  0.0551151800000000   0.2280676800000000  0.8865543400000000  0.7217818499999999   0.5064480700000000  0.6559548900000001  0.2031413400000000   0.3440451100000000  0.8504931800000000  0.5364746700000000   0.1495068200000000  0.4935519300000000  0.8698080100000000   0.3440451100000000  0.4935519300000000  0.4635253300000000   0.1495068200000000  0.6559548900000001  0.1301919900000000   0.5064480700000000  0.8504931800000000  0.7968586600000001   0.6695305000000000  0.5019386300000002  0.4807087800000000   0.4980613700000000  0.1675918500000000  0.8140421200000000   0.8324081500000000  0.3304695000000000  0.1473754500000000   0.4980613700000000  0.3304695000000000  0.1859578800000000   0.8324081500000000  0.5019386300000002  0.8526245500000000   0.6695305000000000  0.1675918500000000  0.5192912200000002   0.0374324600000000  0.4944781500000000  0.3761973000000000   0.5055218500000001  0.5429543299999999  0.7095306400000000   0.4570456700000000  0.9625675400000000  0.0428639700000000   0.5055218500000001  0.9625675400000000  0.2904693600000000   0.4570456700000000  0.4944781500000000  0.9571360300000000   0.0374324600000000  0.5429543299999999  0.6238026999999999   0.0069380500000000  0.1637228700000000  0.4575859400000000   0.8362771300000000  0.8432151800000001  0.7909192700000001   0.1567848200000000  0.9930619500000000  0.1242526000000000   0.9840125800000000  0.4920062900000000  0.0000000000000000   0.5079937100000000  0.0159874200000000  0.6666666700000000   0.5079937100000000  0.4920062900000000  0.3333333300000000vasp-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