# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ba36a39-dc57-4a55-9234-8d8a1a5a9e4a/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 Nb9PO25 / P4/n (85) / materials id 758233](https://mdr.nims.go.jp/datasets/0f193ab0-afe0-4fcb-905c-2dfe4da14d2c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   4</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c> 100</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 Nb P O   1.0    15.7461351799999996   -0.0000000100000000    0.0000000000000000     0.0000000100000000   15.7461351799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.8612449999999998 Nb P O  18   2  50Direct   0.6089481200000000  0.7810462499999999  0.7499645400000000   0.6138403500000000  0.3297632800000000  0.7419979600000000   0.6702367200000000  0.6138403500000000  0.2580020400000000   0.7189537500000001  0.1089481200000000  0.7499645400000000   0.7810462499999999  0.3910518800000000  0.2500354600000000   0.8297632800000000  0.8861596500000000  0.7419979600000000   0.8861596500000000  0.1702367200000000  0.2580020400000000   0.8910518800000000  0.7189537500000001  0.2500354600000000   0.0000000000000000  0.5000000000000000  0.2930693900000000   0.1089481200000000  0.2810462500000000  0.2500354600000000   0.1138403500000000  0.8297632800000000  0.2580020400000000   0.1702367200000000  0.1138403500000000  0.7419979600000000   0.2189537500000000  0.6089481200000000  0.2500354600000000   0.2810462500000000  0.8910518800000000  0.7499645400000000   0.3297632800000000  0.3861596500000000  0.2580020400000000   0.3861596500000000  0.6702367200000000  0.7419979600000000   0.3910518800000000  0.2189537500000000  0.7499645400000000   0.5000000000000000  0.0000000000000000  0.7069306100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5103913000000000  0.2799696400000000  0.7467221300000000   0.5531429299999999  0.8841770000000000  0.7437035200000000   0.5506503300000001  0.5644539700000000  0.2200354200000000   0.5644539700000000  0.4493496700000000  0.7799645800000000   0.6127601000000000  0.7473009600000000  0.2499118900000000   0.6158230000000000  0.0531429300000000  0.7437035200000000   0.6448684800000000  0.3451102900000000  0.2533686700000000   0.6548897100000000  0.6448684800000000  0.7466313300000000   0.6755850000000000  0.2205038500000000  0.7594584500000000   0.7200303600000000  0.5103913000000000  0.2532778700000000   0.7205038500000001  0.8244150000000000  0.7594584500000000   0.7473009600000000  0.3872399000000000  0.7500881100000000   0.7526990400000000  0.1127601000000000  0.2499118900000000   0.7794961499999999  0.6755850000000000  0.2405415500000000   0.7799696400000000  0.9896087000000000  0.7467221300000000   0.8244150000000000  0.2794961500000000  0.2405415500000000   0.8451102900000000  0.8551315200000000  0.2533686700000000   0.8551315200000000  0.1548897100000000  0.7466313300000000   0.8841770000000000  0.4468570700000000  0.2562964800000000   0.8872399000000000  0.7526990400000000  0.7500881100000000   0.9355460300000000  0.0506503300000000  0.2200354200000000   0.9493496700000000  0.9355460300000000  0.7799645800000000   0.9468570700000000  0.6158230000000000  0.2562964800000000   0.9896087000000000  0.2200303600000000  0.2532778700000000   0.0000000000000000  0.5000000000000000  0.7671000000000000   0.0103913000000000  0.7799696400000000  0.2532778700000000   0.0531429300000000  0.3841770000000000  0.2562964800000000   0.0506503300000000  0.0644539700000000  0.7799645800000000   0.0644539700000000  0.9493496700000000  0.2200354200000000   0.1127601000000000  0.2473009600000000  0.7500881100000000   0.1158230000000000  0.5531429299999999  0.2562964800000000   0.1448684800000000  0.8451102900000000  0.7466313300000000   0.1548897100000000  0.1448684800000000  0.2533686700000000   0.1755850000000000  0.7205038500000001  0.2405415500000000   0.2200303600000000  0.0103913000000000  0.7467221300000000   0.2205038500000000  0.3244150000000000  0.2405415500000000   0.2473009600000000  0.8872399000000000  0.2499118900000000   0.2526990400000000  0.6127601000000000  0.7500881100000000   0.2794961500000000  0.1755850000000000  0.7594584500000000   0.2799696400000000  0.4896087000000000  0.2532778700000000   0.3244150000000000  0.7794961499999999  0.7594584500000000   0.3451102900000000  0.3551315200000000  0.7466313300000000   0.3551315200000000  0.6548897100000000  0.2533686700000000   0.3841770000000000  0.9468570700000000  0.7437035200000000   0.3872399000000000  0.2526990400000000  0.2499118900000000   0.4355460300000000  0.5506503300000001  0.7799645800000000   0.4493496700000000  0.4355460300000000  0.2200354200000000   0.4468570700000000  0.1158230000000000  0.7437035200000000   0.4896087000000000  0.7200303600000000  0.7467221300000000   0.5000000000000000  0.0000000000000000  0.2329000000000000vasp-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     1     1     5 0.000 0.000 0.000