# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eabbf2b4-0477-49bc-8503-aa62311e0ce7/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 LiEr(PO3)4 / C2/c (15) / materials id 555065](https://mdr.nims.go.jp/datasets/3167ffd8-0785-49a4-82a8-8375f91d7449)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li Er P O   1.0    16.1640871299999986    0.0000000000000000   -0.0051525500000000     0.0000000000000000    7.0030786799999998    0.0000000000000000    -5.5801378699999997    0.0000000000000000    7.6982109200000002 Li Er P O   4   4  16  48Direct   0.0000000000000000  0.2916707200000000  0.7500000000000000   0.0000000000000000  0.7083292800000001  0.2500000000000000   0.5000000000000000  0.7916707199999999  0.7500000000000000   0.5000000000000000  0.2083292800000000  0.2500000000000000   0.0000000000000000  0.7943234900000000  0.7500000000000000   0.0000000000000000  0.2056765100000000  0.2500000000000000   0.5000000000000000  0.2943234900000000  0.7500000000000000   0.5000000000000000  0.7056765100000000  0.2500000000000000   0.1446540300000000  0.8545433800000000  0.1924652400000000   0.8637736600000000  0.5493496400000000  0.8842636200000000   0.3553459700000000  0.3545433800000000  0.3075347600000000   0.1362263400000000  0.4506503600000000  0.1157363800000000   0.8553459700000000  0.1454566200000000  0.8075347600000000   0.3637736600000000  0.9506503600000000  0.3842636200000000   0.6362263400000000  0.0493496400000000  0.6157363800000000   0.6446540300000000  0.6454566200000000  0.6924652400000000   0.6446540300000000  0.3545433800000000  0.1924652400000000   0.3637736600000000  0.0493496400000000  0.8842636200000000   0.8553459700000000  0.8545433800000000  0.3075347600000000   0.6362263400000000  0.9506503600000000  0.1157363800000000   0.3553459700000000  0.6454566200000000  0.8075347600000000   0.8637736600000000  0.4506503600000000  0.3842636200000000   0.1362263400000000  0.5493496400000000  0.6157363800000000   0.1446540300000000  0.1454566200000000  0.6924652400000000   0.9317271000000000  0.9233458700000000  0.2781143900000000   0.9360204200000000  0.5004112800000000  0.0744661900000000   0.2546645400000000  0.9265478400000000  0.3498769200000000   0.0639795800000000  0.4995887200000000  0.9255338100000000   0.6117684900000000  0.2154773300000000  0.6842153600000001   0.6265873700000000  0.6162797900000000  0.5209188200000000   0.0639795800000000  0.5004112800000000  0.4255338100000000   0.2453354600000000  0.4265478400000000  0.1501230800000000   0.1265873700000000  0.8837202100000000  0.0209188200000000   0.6544977599999999  0.8707727199999999  0.7351798100000000   0.3455022400000000  0.1292272800000000  0.2648201900000000   0.9317271000000000  0.0766541300000000  0.7781143900000000   0.7546645400000001  0.5734521600000000  0.8498769200000000   0.8455022400000000  0.3707727200000000  0.7648201900000000   0.3734126300000000  0.3837202100000000  0.4790811800000000   0.9360204200000000  0.4995887200000000  0.5744661900000000   0.1544977600000000  0.6292272800000001  0.2351798100000000   0.7453354599999999  0.0734521600000000  0.6501230800000000   0.3882315100000000  0.7845226700000000  0.3157846400000000   0.0682729000000000  0.0766541300000000  0.7218856100000000   0.8734126300000000  0.1162797900000000  0.9790811800000000   0.0682729000000000  0.9233458700000000  0.2218856100000000   0.1117684900000000  0.2845226700000000  0.1842153600000000   0.8882315100000000  0.7154773300000000  0.8157846399999999   0.4317271000000000  0.4233458700000000  0.2781143900000000   0.4360204200000000  0.0004112800000000  0.0744661900000000   0.7546645400000001  0.4265478400000000  0.3498769200000000   0.5639795800000000  0.9995887200000000  0.9255338100000000   0.1117684900000000  0.7154773300000000  0.6842153600000001   0.1265873700000000  0.1162797900000000  0.5209188200000000   0.5639795800000000  0.0004112800000000  0.4255338100000000   0.7453354599999999  0.9265478400000000  0.1501230800000000   0.6265873700000000  0.3837202100000000  0.0209188200000000   0.1544977600000000  0.3707727200000000  0.7351798100000000   0.8455022400000000  0.6292272800000001  0.2648201900000000   0.4317271000000000  0.5766541300000000  0.7781143900000000   0.2546645400000000  0.0734521600000000  0.8498769200000000   0.3455022400000000  0.8707727199999999  0.7648201900000000   0.8734126300000000  0.8837202100000000  0.4790811800000000   0.4360204200000000  0.9995887200000000  0.5744661900000000   0.6544977599999999  0.1292272800000000  0.2351798100000000   0.2453354600000000  0.5734521600000000  0.6501230800000000   0.8882315100000000  0.2845226700000000  0.3157846400000000   0.5682729000000000  0.5766541300000000  0.7218856100000000   0.3734126300000000  0.6162797900000000  0.9790811800000000   0.5682729000000000  0.4233458700000000  0.2218856100000000   0.6117684900000000  0.7845226700000000  0.1842153600000000   0.3882315100000000  0.2154773300000000  0.8157846399999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     3 0.000 0.000 0.000