# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/50a11be5-3e18-44ee-bbf6-f0205a2d43f0/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 LaCrN3 / C2/c (15) / materials id 989612](https://mdr.nims.go.jp/datasets/afed3bda-c1c2-4dc6-8cef-eb0c43c211ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Cr</c><c>     51.99600000</c><c>     12.00000000</c><c>  PAW_PBE Cr_pv 02Aug2007               </c></rc>    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 La Cr N   1.0    10.0386925900000001    0.0000000000000000    0.0155452300000000     0.0000000000000000   10.0993394100000007    0.0000000000000000    -1.6911133599999999    0.0000000000000000    5.7056561600000002 La Cr N   8   8  24Direct   0.0000000000000000  0.6650382100000001  0.7500000000000000   0.0000000000000000  0.3349617900000000  0.2500000000000000   0.0000000000000000  0.9045049100000000  0.2500000000000000   0.0000000000000000  0.0954950900000000  0.7500000000000000   0.5000000000000000  0.1650382100000000  0.7500000000000000   0.5000000000000000  0.8349617900000000  0.2500000000000000   0.5000000000000000  0.4045049100000000  0.2500000000000000   0.5000000000000000  0.5954950900000000  0.7500000000000000   0.2136319800000000  0.4128520900000000  0.7591588900000000   0.7863680200000001  0.5871479100000000  0.2408411100000000   0.7863680200000001  0.4128520900000000  0.7408411100000001   0.2136319800000000  0.5871479100000000  0.2591588900000000   0.7136319799999999  0.9128520900000000  0.7591588900000000   0.2863680200000000  0.0871479100000000  0.2408411100000000   0.2863680200000000  0.9128520900000000  0.7408411100000001   0.7136319799999999  0.0871479100000000  0.2591588900000000   0.6143796100000001  0.3842971400000000  0.6601358300000000   0.8679389700000000  0.2755962900000000  0.8437901500000000   0.6143796100000001  0.6157028600000001  0.1601358300000000   0.1320610300000000  0.7244037100000000  0.1562098500000000   0.3856203900000000  0.6157028600000001  0.3398641700000000   0.3856203900000000  0.3842971400000000  0.8398641700000000   0.1320610300000000  0.2755962900000000  0.6562098500000000   0.8377973900000000  0.5225934300000000  0.9868338100000000   0.1622026100000000  0.4774065700000000  0.0131661900000000   0.8679389700000000  0.7244037100000000  0.3437901500000000   0.8377973900000000  0.4774065700000000  0.4868338100000000   0.1622026100000000  0.5225934300000000  0.5131661900000000   0.1143796100000000  0.8842971400000000  0.6601358300000000   0.3679389700000000  0.7755962900000000  0.8437901500000000   0.1143796100000000  0.1157028600000000  0.1601358300000000   0.6320610300000000  0.2244037100000000  0.1562098500000000   0.8856203900000000  0.1157028600000000  0.3398641700000000   0.8856203900000000  0.8842971400000000  0.8398641700000000   0.6320610300000000  0.7755962900000000  0.6562098500000000   0.3377973900000000  0.0225934300000000  0.9868338100000000   0.6622026100000000  0.9774065700000000  0.0131661900000000   0.3679389700000000  0.2244037100000000  0.3437901500000000   0.3377973900000000  0.9774065700000000  0.4868338100000000   0.6622026100000000  0.0225934300000000  0.5131661900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3 0.000 0.000 0.000