# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aaca74f2-1662-4760-b669-e37524893cd6/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 LaP7 / P2_1/c (14) / materials id 200](https://mdr.nims.go.jp/datasets/d2510098-fe5b-48f3-bf54-63194fca6a3c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 112</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 P La   1.0     6.9350275600000000    0.0000000000000000   -0.0109155200000000     0.0000000000000000   11.5013398599999999    0.0000000000000000    -6.5176856900000004    0.0000000000000000    7.8351718500000000 P La  28   4Direct   0.2174536500000000  0.2186998500000000  0.2519057100000000   0.7825463500000001  0.7186998499999999  0.2480942900000000   0.7825463500000001  0.7813001500000000  0.7480942900000001   0.2174536500000000  0.2813001500000000  0.7519057099999999   0.8069977699999999  0.4676297700000000  0.4064529800000000   0.1930022300000000  0.9676297699999999  0.0935470200000000   0.1930022300000000  0.5323702300000002  0.5935470199999999   0.8069977699999999  0.0323702300000000  0.9064529800000000   0.8634466600000000  0.1161392300000000  0.7377825800000000   0.1365533400000000  0.6161392299999999  0.7622174200000000   0.1365533400000000  0.8838607700000000  0.2622174200000000   0.8634466600000000  0.3838607700000000  0.2377825800000000   0.2039200600000000  0.3357477400000000  0.9551453900000000   0.7960799400000000  0.8357477400000000  0.5448546100000000   0.7960799400000000  0.6642522600000000  0.0448546100000000   0.2039200600000000  0.1642522600000000  0.4551453900000000   0.2417573900000000  0.0967823800000000  0.8246552100000000   0.7582426100000000  0.5967823800000001  0.6753447900000000   0.7582426100000000  0.9032176199999999  0.1753447900000000   0.2417573900000000  0.4032176200000000  0.3246552100000000   0.3399653500000000  0.5129617100000000  0.9965621000000000   0.6600346500000001  0.0129617100000000  0.5034379000000000   0.6600346500000001  0.4870382900000000  0.0034379000000000   0.3399653500000000  0.9870382900000000  0.4965621000000000   0.8093434200000000  0.3095300500000000  0.5275456700000001   0.1906565800000000  0.8095300500000000  0.9724543300000000   0.1906565800000000  0.6904699500000000  0.4724543300000000   0.8093434200000000  0.1904699500000000  0.0275456700000000   0.6150568000000001  0.3491595500000000  0.7179092000000000   0.3849432000000000  0.8491595500000000  0.7820908000000000   0.3849432000000000  0.6508404500000000  0.2820908000000000   0.6150568000000001  0.1508404500000000  0.2179092000000000vasp-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     4     2     3 0.000 0.000 0.000