# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5f9d02dd-f9e1-4bb2-82d7-adf6c802f7ad/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 Nb(PS4)2 / Cmce (64) / materials id 559923](https://mdr.nims.go.jp/datasets/f3bf8b10-0d87-452f-a553-e4a4f92e0e10)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 S   1.0    20.2280135600000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4581327099999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9280453499999997 Nb P S   8  16  64Direct   0.5710145799999999  0.0000000000000000  0.5000000000000000   0.4289854200000000  0.0000000000000000  0.5000000000000000   0.0710145800000000  0.0000000000000000  0.0000000000000000   0.9289854200000001  0.0000000000000000  0.0000000000000000   0.0710145800000000  0.5000000000000000  0.5000000000000000   0.9289854200000001  0.5000000000000000  0.5000000000000000   0.5710145799999999  0.5000000000000000  0.0000000000000000   0.4289854200000000  0.5000000000000000  0.0000000000000000   0.6888234100000000  0.1866149600000000  0.5155832200000000   0.1888234100000000  0.1866149600000000  0.9844167800000000   0.6888234100000000  0.8133850400000000  0.4844167800000000   0.1888234100000000  0.8133850400000000  0.0155832200000000   0.3111765900000000  0.1866149600000000  0.5155832200000000   0.8111765900000000  0.1866149600000000  0.9844167800000000   0.8111765900000000  0.8133850400000000  0.0155832200000000   0.3111765900000000  0.8133850400000000  0.4844167800000000   0.1888234100000000  0.6866149600000000  0.5155832200000000   0.6888234100000000  0.6866149600000000  0.9844167800000000   0.1888234100000000  0.3133850400000000  0.4844167800000000   0.6888234100000000  0.3133850400000000  0.0155832200000000   0.8111765900000000  0.6866149600000000  0.5155832200000000   0.3111765900000000  0.6866149600000000  0.9844167800000000   0.3111765900000000  0.3133850400000000  0.0155832200000000   0.8111765900000000  0.3133850400000000  0.4844167800000000   0.7808821500000001  0.8530052000000000  0.5798760000000001   0.3874880100000000  0.1915199000000000  0.3871883100000000   0.6125119900000000  0.8084801000000000  0.6128116900000000   0.6661354100000000  0.9267167400000000  0.3391960500000000   0.6661354100000000  0.0732832600000000  0.6608039500000000   0.8338645900000000  0.9267167400000000  0.1608039500000000   0.8338645900000000  0.0732832600000000  0.8391960500000000   0.5000000000000000  0.0167998200000000  0.2942202600000000   0.2191178500000000  0.8530052000000000  0.5798760000000001   0.6125119900000000  0.3084801000000000  0.8871883100000000   0.5000000000000000  0.8567217800000000  0.3779233900000000   0.7808821500000001  0.1469948000000000  0.4201240000000000   0.2808821500000000  0.8530052000000000  0.9201239999999999   0.5000000000000000  0.9832001800000000  0.7057797400000000   0.3874880100000000  0.3084801000000000  0.8871883100000000   0.3874880100000000  0.8084801000000000  0.6128116900000000   0.5000000000000000  0.6432782200000000  0.8779233900000000   0.1661354100000000  0.9267167400000000  0.1608039500000000   0.5000000000000000  0.5167998200000000  0.2057797400000000   0.5000000000000000  0.1432782200000000  0.6220766099999999   0.2191178500000000  0.1469948000000000  0.4201240000000000   0.3874880100000000  0.6915199000000001  0.1128116900000000   0.6125119900000000  0.1915199000000000  0.3871883100000000   0.5000000000000000  0.4832001800000000  0.7942202600000000   0.6125119900000000  0.6915199000000001  0.1128116900000000   0.7191178499999999  0.1469948000000000  0.0798760000000000   0.5000000000000000  0.3567217800000000  0.1220766100000000   0.3338645900000000  0.9267167400000000  0.3391960500000000   0.1661354100000000  0.0732832600000000  0.8391960500000000   0.3338645900000000  0.0732832600000000  0.6608039500000000   0.7191178499999999  0.8530052000000000  0.9201239999999999   0.2808821500000000  0.1469948000000000  0.0798760000000000   0.2808821500000000  0.3530052000000000  0.5798760000000001   0.8874880100000000  0.6915199000000001  0.3871883100000000   0.1125119900000000  0.3084801000000000  0.6128116900000000   0.1661354100000000  0.4267167400000000  0.3391960500000000   0.1661354100000000  0.5732832600000000  0.6608039500000000   0.3338645900000000  0.4267167400000000  0.1608039500000000   0.3338645900000000  0.5732832600000000  0.8391960500000000   0.0000000000000000  0.5167998200000000  0.2942202600000000   0.7191178499999999  0.3530052000000000  0.5798760000000001   0.1125119900000000  0.8084801000000000  0.8871883100000000   0.0000000000000000  0.3567217800000000  0.3779233900000000   0.2808821500000000  0.6469948000000000  0.4201240000000000   0.7808821500000001  0.3530052000000000  0.9201239999999999   0.0000000000000000  0.4832001800000000  0.7057797400000000   0.8874880100000000  0.8084801000000000  0.8871883100000000   0.8874880100000000  0.3084801000000000  0.6128116900000000   0.0000000000000000  0.1432782200000000  0.8779233900000000   0.6661354100000000  0.4267167400000000  0.1608039500000000   0.0000000000000000  0.0167998200000000  0.2057797400000000   0.0000000000000000  0.6432782200000000  0.6220766099999999   0.7191178499999999  0.6469948000000000  0.4201240000000000   0.8874880100000000  0.1915199000000000  0.1128116900000000   0.1125119900000000  0.6915199000000001  0.3871883100000000   0.0000000000000000  0.9832001800000000  0.7942202600000000   0.1125119900000000  0.1915199000000000  0.1128116900000000   0.2191178500000000  0.6469948000000000  0.0798760000000000   0.0000000000000000  0.8567217800000000  0.1220766100000000   0.8338645900000000  0.4267167400000000  0.3391960500000000   0.6661354100000000  0.5732832600000000  0.8391960500000000   0.8338645900000000  0.5732832600000000  0.6608039500000000   0.2191178500000000  0.3530052000000000  0.9201239999999999   0.7808821500000001  0.6469948000000000  0.0798760000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     2 0.000 0.000 0.000