# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/962aaab9-152a-4ff6-b016-4b879f94aa50/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 Nd3PO7 / C2/m (12) / materials id 29094](https://mdr.nims.go.jp/datasets/f29650b4-39e7-4901-adbc-b3e1ca3d3ccf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  84</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  36</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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.      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0.5000000000000000  0.1804086900000000   0.3325474400000000  0.5000000000000000  0.2341519100000000   0.0039496900000000  0.5000000000000000  0.8195913100000000   0.3217720100000000  0.8456871000000000  0.2717222200000000   0.3217720100000000  0.1543129000000000  0.2717222200000000   0.0067282600000000  0.1733554400000000  0.8118519399999999   0.0067282600000000  0.8266445600000000  0.8118519399999999   0.0000000000000000  0.1908560300000000  0.5000000000000000   0.0000000000000000  0.8091439700000000  0.5000000000000000   0.1811010900000000  0.3429126100000000  0.3875569800000000   0.1811010900000000  0.6570873900000000  0.3875569800000000   0.3188989100000000  0.1570873900000000  0.6124430199999999   0.3188989100000000  0.8429126100000000  0.6124430199999999   0.3491178600000000  0.1729302000000000  0.9461387100000000   0.3491178600000000  0.8270698000000000  0.9461387100000000   0.1508821400000000  0.3270698000000000  0.0538612900000000   0.1508821400000000  0.6729301999999999  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0.6508821400000000  0.8270698000000000  0.0538612900000000   0.6508821400000000  0.1729302000000000  0.0538612900000000   0.4932717400000000  0.6733554400000000  0.1881480600000000   0.4932717400000000  0.3266445600000000  0.1881480600000000   0.6782279900000000  0.8456871000000000  0.7282777800000000   0.6782279900000000  0.1543129000000000  0.7282777800000000vasp-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     1     2 0.000 0.000 0.000