# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fe3822e-e0fc-4c9f-a0f5-0404718f9cd5/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 Cs3AlP2 / P2_1/c (14) / materials id 619651](https://mdr.nims.go.jp/datasets/86dcedca-b31e-46c7-8223-eada6815e48c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 Cs Al P   1.0    11.1298856500000003    0.0000000000000000    0.0411796100000000     0.0000000000000000    8.5592175499999996    0.0000000000000000    -3.3010093700000001    0.0000000000000000   18.5841894299999986 Cs Al P  24   8  16Direct   0.8760482600000000  0.0679090600000000  0.6104993800000000   0.1372687000000000  0.7432949600000001  0.2118454200000000   0.2342548200000000  0.0862598700000000  0.5786144100000000   0.8760482600000000  0.4320909400000000  0.1104993800000000   0.2068357400000000  0.1158446100000000  0.8386331200000000   0.2342548200000000  0.4137401300000000  0.0786144100000000   0.6490389999999999  0.4766273100000000  0.4669094800000000   0.5845973400000000  0.5635392299999999  0.2424369900000000   0.1239517400000000  0.9320909400000000  0.3895006200000000   0.3509610000000000  0.5233726900000000  0.5330905200000000   0.2068357400000000  0.3841553900000000  0.3386331200000000   0.7931642600000000  0.8841553900000000  0.1613668800000000   0.8627313000000000  0.2432949600000000  0.2881545800000000   0.1372687000000000  0.7567050399999999  0.7118454200000000   0.7657451800000000  0.5862598700000000  0.9213855900000000   0.5845973400000000  0.9364607700000001  0.7424369900000001   0.7931642600000000  0.6158446100000000  0.6613668800000000   0.3509610000000000  0.9766273100000000  0.0330905200000000   0.4154026600000000  0.0635392300000000  0.2575630100000000   0.7657451800000000  0.9137401300000000  0.4213855900000000   0.4154026600000000  0.4364607700000000  0.7575630100000000   0.6490389999999999  0.0233726900000000  0.9669094800000000   0.8627313000000000  0.2567050400000000  0.7881545800000000   0.1239517400000000  0.5679090600000001  0.8895006200000000   0.0366453700000000  0.0538154700000000  0.0727028900000000   0.5434948500000000  0.1125015000000000  0.5548589500000001   0.0366453700000000  0.4461845300000000  0.5727028900000000   0.4565051500000000  0.8874985000000000  0.4451410500000000   0.5434948500000000  0.3874985000000000  0.0548589500000000   0.4565051500000000  0.6125015000000000  0.9451410500000000   0.9633546300000000  0.5538154700000000  0.4272971100000000   0.9633546300000000  0.9461845300000000  0.9272971100000000   0.4374316700000000  0.3396716200000000  0.9387204400000000   0.0084641200000000  0.7934020300000000  0.0320375500000000   0.6045099400000000  0.2102334100000000  0.1416869600000000   0.9037311299999999  0.6413277700000000  0.3130554700000000   0.4374316700000000  0.1603283800000000  0.4387204400000000   0.9915358800000000  0.2065979700000000  0.9679624500000000   0.6045099400000000  0.2897665900000000  0.6416869599999999   0.0962688700000000  0.1413277700000000  0.1869445300000000   0.9915358800000000  0.2934020300000000  0.4679624500000000   0.9037311299999999  0.8586722300000000  0.8130554700000000   0.5625683299999999  0.6603283799999999  0.0612795600000000   0.5625683299999999  0.8396716200000001  0.5612795600000000   0.0084641200000000  0.7065979700000000  0.5320375500000001   0.3954900600000000  0.7102334100000001  0.3583130400000000   0.3954900600000000  0.7897665899999999  0.8583130400000000   0.0962688700000000  0.3586722300000000  0.6869445300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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