# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e0f08e47-4eab-4225-bca9-2d4e81c0b479/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 NdInO3 / Pnma (62) / materials id 755138](https://mdr.nims.go.jp/datasets/cde76374-5e58-45f3-bfd9-645560bc80eb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Nd In O   1.0     5.9295043600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1537868000000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6113542900000004 Nd In O   4   4  12Direct   0.0643685700000000  0.2500000000000000  0.9785679700000000   0.4356314300000000  0.7500000000000000  0.4785679700000000   0.5643685700000001  0.2500000000000000  0.5214320299999999   0.9356314300000000  0.7500000000000000  0.0214320300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0538783400000000  0.7500000000000000  0.6274099900000000   0.1950342700000000  0.5662264000000000  0.1915640800000000   0.1950342700000000  0.9337736000000000  0.1915640800000000   0.3049657300000000  0.0662264000000000  0.6915640800000000   0.3049657300000000  0.4337736000000000  0.6915640800000000   0.4461216600000000  0.2500000000000000  0.1274099900000000   0.5538783400000000  0.7500000000000000  0.8725900100000000   0.6950342700000001  0.9337736000000000  0.3084359200000000   0.6950342700000001  0.5662264000000000  0.3084359200000000   0.8049657299999999  0.0662264000000000  0.8084359200000000   0.8049657299999999  0.4337736000000000  0.8084359200000000   0.9461216600000000  0.2500000000000000  0.3725900100000000vasp-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     3     2     4 0.000 0.000 0.000