# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/198a3ad8-051b-4a2f-a89e-c0448197055b/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 Th2P2O9 / Cmce (64) / materials id 556017](https://mdr.nims.go.jp/datasets/3d0c2b7c-9263-43f4-bbb7-146c8d7a4a5f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 Th P O   1.0     7.1936950000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2528968599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8585852999999997 Th P O   8   8  36Direct   0.5000000000000000  0.7921116300000000  0.9284067000000000   0.5000000000000000  0.2078883700000000  0.0715933000000000   0.5000000000000000  0.7078883700000000  0.4284067000000000   0.5000000000000000  0.2921116300000000  0.5715933000000000   0.0000000000000000  0.2921116300000000  0.9284067000000000   0.0000000000000000  0.7078883700000000  0.0715933000000000   0.0000000000000000  0.2078883700000000  0.4284067000000000   0.0000000000000000  0.7921116300000000  0.5715933000000000   0.5000000000000000  0.8898168900000000  0.6407984500000000   0.5000000000000000  0.6101831099999999  0.1407984500000000   0.5000000000000000  0.1101831100000000  0.3592015500000000   0.5000000000000000  0.3898168900000000  0.8592015500000000   0.0000000000000000  0.3898168900000000  0.6407984500000000   0.0000000000000000  0.1101831100000000  0.1407984500000000   0.0000000000000000  0.6101831099999999  0.3592015500000000   0.0000000000000000  0.8898168900000000  0.8592015500000000   0.5000000000000000  0.5531126399999999  0.8764355900000000   0.6681373100000000  0.3172012900000000  0.9163702300000000   0.5000000000000000  0.6463362100000001  0.2564552500000000   0.6681373100000000  0.8172012900000000  0.5836297699999999   0.3318626900000000  0.3172012900000000  0.9163702300000000   0.5000000000000000  0.9468873600000000  0.3764355900000000   0.6681373100000000  0.1827987100000000  0.4163702300000000   0.5000000000000000  0.1463362100000000  0.2435447500000000   0.5000000000000000  0.4468873600000000  0.1235644100000000   0.6681373100000000  0.6827987099999999  0.0836297700000000   0.5000000000000000  0.8536637900000000  0.7564552500000000   0.3318626900000000  0.1827987100000000  0.4163702300000000   0.5000000000000000  0.0531126400000000  0.6235644100000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.3536637900000000  0.7435447500000000   0.3318626900000000  0.8172012900000000  0.5836297699999999   0.3318626900000000  0.6827987099999999  0.0836297700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0531126400000000  0.8764355900000000   0.1681373100000000  0.8172012900000000  0.9163702300000000   0.0000000000000000  0.1463362100000000  0.2564552500000000   0.1681373100000000  0.3172012900000000  0.5836297699999999   0.8318626900000000  0.8172012900000000  0.9163702300000000   0.0000000000000000  0.4468873600000000  0.3764355900000000   0.1681373100000000  0.6827987099999999  0.4163702300000000   0.0000000000000000  0.6463362100000001  0.2435447500000000   0.0000000000000000  0.9468873600000000  0.1235644100000000   0.1681373100000000  0.1827987100000000  0.0836297700000000   0.0000000000000000  0.3536637900000000  0.7564552500000000   0.8318626900000000  0.6827987099999999  0.4163702300000000   0.0000000000000000  0.5531126399999999  0.6235644100000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.8536637900000000  0.7435447500000000   0.8318626900000000  0.3172012900000000  0.5836297699999999   0.8318626900000000  0.1827987100000000  0.0836297700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     2 0.000 0.000 0.000