# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/885c96d4-5454-4f06-856d-a6227aaf7d2d/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 LaTa2NO5 / P2_1 (4) / materials id 776407](https://mdr.nims.go.jp/datasets/2215ff1b-99bb-41c2-898b-40fbe88fbfad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  32</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  80</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 = 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 Ta N O   1.0     5.4647948099999999    0.0000000000000000   -0.0005183300000000     0.0000000000000000   11.1669388400000003    0.0000000000000000     0.0148908600000000    0.0000000000000000    7.6449186999999998 La Ta N O   4   8   4  20Direct   0.2027984500000000  0.0347702700000000  0.0006739200000000   0.7081675000000001  0.4573466700000000  0.5009706100000000   0.7972015500000000  0.5347702700000000  0.9993260800000000   0.2918325000000000  0.9573466700000000  0.4990293900000000   0.7111158000000000  0.1498144400000000  0.7439369499999999   0.7065667799999999  0.1424083500000000  0.2534782800000000   0.2054282200000000  0.3524920800000000  0.7479629999999999   0.2202831400000000  0.3585446800000000  0.2525847200000000   0.2934332200000000  0.6424083500000000  0.7465217200000001   0.2888842000000000  0.6498144400000000  0.2560630500000000   0.7945717800000001  0.8524920800000000  0.2520370000000000   0.7797168600000000  0.8585446800000001  0.7474152800000000   0.8731514600000000  0.2936722600000000  0.6970396400000001   0.3011872900000000  0.3546345300000000  0.4993710100000000   0.1268485400000000  0.7936722600000000  0.3029603600000000   0.6988127100000000  0.8546345300000000  0.5006289900000001   0.9713089000000000  0.0248032500000000  0.7154418400000000   0.9768225300000000  0.0283154700000000  0.2860889100000000   0.5954755600000000  0.1225822400000000  0.4990812300000000   0.7937927800000000  0.1432679000000000  0.0010597400000000   0.3790280500000000  0.2088620200000000  0.1886091200000000   0.3759138800000000  0.2063265800000000  0.8111206600000000   0.8786435500000001  0.2889609900000000  0.3013577600000000   0.1021019400000000  0.3816306700000000  0.0006386700000000   0.4902612500000000  0.4714440200000000  0.2111139600000000   0.4773797600000000  0.4801225700000000  0.7872082499999999   0.0231774700000000  0.5283154700000000  0.7139110900000001   0.0286911000000000  0.5248032500000002  0.2845581600000000   0.4045244400000000  0.6225822400000001  0.5009187700000000   0.2062072200000000  0.6432679000000000  0.9989402600000000   0.6240861200000001  0.7063265800000000  0.1888793400000000   0.6209719499999999  0.7088620200000000  0.8113908800000000   0.1213564500000000  0.7889609900000000  0.6986422400000001   0.8978980599999999  0.8816306700000001  0.9993613300000000   0.5226202400000000  0.9801225700000000  0.2127917500000000   0.5097387500000000  0.9714440200000000  0.7888860400000000vasp-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     4     2     3 0.000 0.000 0.000