# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da3632a1-b02e-40ff-b58f-6a5aa1c2a0fb/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 NdSeClO3 / Pnma (62) / materials id 555650](https://mdr.nims.go.jp/datasets/2eaf5506-613f-434b-8ef6-9c96566821f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  72</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 Nd Se Cl O   1.0    11.1111521599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3352328399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.4359281199999998 Nd Se Cl O   8   8   8  24Direct   0.9272906700000000  0.7500000000000000  0.6444773900000000   0.4298561800000000  0.2500000000000000  0.3995445000000000   0.5701438200000000  0.7500000000000000  0.6004555000000000   0.4272906700000000  0.7500000000000000  0.8555226100000000   0.0701438200000000  0.7500000000000000  0.8995445000000000   0.9298561800000000  0.2500000000000000  0.1004555000000000   0.5727093300000000  0.2500000000000000  0.1444773900000000   0.0727093300000000  0.2500000000000000  0.3555226100000000   0.7399793100000001  0.2500000000000000  0.5300349900000000   0.7600206899999999  0.7500000000000000  0.0300349900000000   0.2399793100000000  0.2500000000000000  0.9699650100000000   0.6564771200000000  0.7500000000000000  0.3156280900000000   0.3435228800000000  0.2500000000000000  0.6843719100000001   0.2600206900000000  0.7500000000000000  0.4699650100000000   0.8435228800000000  0.2500000000000000  0.8156280900000000   0.1564771200000000  0.7500000000000000  0.1843719100000000   0.6681391600000000  0.7500000000000000  0.8016545500000000   0.8318608400000000  0.2500000000000000  0.3016545500000000   0.3318608400000000  0.2500000000000000  0.1983454500000000   0.9870387100000000  0.7500000000000000  0.4317720000000000   0.5129612900000000  0.2500000000000000  0.9317720000000000   0.4870387100000000  0.7500000000000000  0.0682280000000000   0.0129612900000000  0.2500000000000000  0.5682280000000000   0.1681391600000000  0.7500000000000000  0.6983454499999999   0.1630745900000000  0.7500000000000000  0.0588110800000000   0.0828691500000000  0.2500000000000000  0.9722259800000000   0.5583423700000000  0.5010221800000000  0.2922109900000000   0.6630745900000000  0.7500000000000000  0.4411889200000000   0.5583423700000000  0.9989778200000000  0.2922109900000000   0.9171308499999999  0.7500000000000000  0.0277740200000000   0.5828691500000001  0.2500000000000000  0.5277740200000001   0.2446215900000000  0.5033853200000000  0.3876225800000000   0.7553784100000001  0.4966146800000000  0.6123774200000001   0.9416576300000000  0.4989778200000000  0.7922109900000001   0.9416576300000000  0.0010221800000000  0.7922109900000001   0.7553784100000001  0.0033853200000000  0.6123774200000001   0.3369254100000000  0.2500000000000000  0.5588110800000000   0.4171308500000000  0.7500000000000000  0.4722259800000000   0.2553784100000000  0.0033853200000000  0.8876225799999999   0.2553784100000000  0.4966146800000000  0.8876225799999999   0.0583423700000000  0.9989778200000000  0.2077890100000000   0.4416576300000000  0.4989778200000000  0.7077890099999999   0.7446215899999999  0.9966146800000000  0.1123774200000000   0.0583423700000000  0.5010221800000000  0.2077890100000000   0.8369254100000000  0.2500000000000000  0.9411889200000000   0.7446215899999999  0.5033853200000000  0.1123774200000000   0.4416576300000000  0.0010221800000000  0.7077890099999999   0.2446215900000000  0.9966146800000000  0.3876225800000000vasp-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     4     1 0.000 0.000 0.000