# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/27b466a0-09f7-4310-afd9-091a40d53a88/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 Na3VS4 / P-42_1c (114) / materials id 29143](https://mdr.nims.go.jp/datasets/fd110c98-f02a-401a-94c8-375b118fa266)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>V </c><c>     50.94100000</c><c>     11.00000000</c><c>  PAW_PBE V_pv 07Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 342.774900     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 Na S V   1.0    13.3665523999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3665523999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8505884200000002 Na S V  24  32   8Direct   0.5000000000000000  0.0000000000000000  0.0747651100000000   0.0000000000000000  0.5000000000000000  0.9252348900000000   0.0000000000000000  0.5000000000000000  0.4252348900000000   0.5000000000000000  0.0000000000000000  0.5747651100000000   0.5000000000000000  0.5000000000000000  0.2144568200000000   0.5000000000000000  0.5000000000000000  0.7855431800000000   0.0000000000000000  0.0000000000000000  0.2855431800000000   0.0000000000000000  0.0000000000000000  0.7144568200000000   0.4550109200000000  0.7555100000000000  0.3504205800000000   0.7555100000000000  0.5449890800000000  0.6495794200000000   0.2444900000000000  0.4550109200000000  0.6495794200000000   0.5449890800000000  0.2444900000000000  0.3504205800000000   0.0449890800000000  0.2555100000000000  0.1495794200000000   0.9550109200000000  0.7444900000000000  0.1495794200000000   0.2555100000000000  0.9550109200000000  0.8504205800000000   0.7444900000000000  0.0449890800000000  0.8504205800000000   0.1991159000000000  0.7552272799999999  0.4334864000000000   0.7552272799999999  0.8008841000000000  0.5665136000000000   0.2447727200000000  0.1991159000000000  0.5665136000000000   0.8008841000000000  0.2447727200000000  0.4334864000000000   0.3008841000000000  0.2552272800000000  0.0665136000000000   0.6991159000000000  0.7447727200000001  0.0665136000000000   0.2552272800000000  0.6991159000000000  0.9334864000000000   0.7447727200000001  0.3008841000000000  0.9334864000000000   0.1132065800000000  0.6092063599999999  0.1800488900000000   0.9194795400000000  0.1612825300000000  0.9014274900000000   0.0805204600000000  0.8387174700000000  0.9014274900000000   0.8387174700000000  0.9194795400000000  0.0985725100000000   0.1612825300000000  0.0805204600000000  0.0985725100000000   0.6612825300000000  0.4194795400000000  0.4014274900000000   0.4194795400000000  0.3387174700000000  0.5985725100000000   0.5805204600000000  0.6612825300000000  0.5985725100000000   0.4892276300000000  0.6844190100000000  0.0110979500000000   0.6844190100000000  0.5107723700000000  0.9889020500000000   0.3155809900000000  0.4892276300000000  0.9889020500000000   0.5107723700000000  0.3155809900000000  0.0110979500000000   0.0107723700000000  0.1844190100000000  0.4889020500000000   0.9892276300000000  0.8155809900000000  0.4889020500000000   0.1844190100000000  0.9892276300000000  0.5110979500000000   0.8155809900000000  0.0107723700000000  0.5110979500000000   0.3111615900000000  0.8704013900000001  0.1727675000000000   0.8704013900000001  0.6888384100000000  0.8272325000000000   0.1295986100000000  0.3111615900000000  0.8272325000000000   0.6888384100000000  0.1295986100000000  0.1727675000000000   0.8907936400000001  0.3867934200000000  0.6800488900000000   0.8111615900000000  0.6295986099999999  0.3272325000000000   0.3704013900000000  0.8111615900000000  0.6727675000000000   0.6295986099999999  0.1888384100000000  0.6727675000000000   0.3387174700000000  0.5805204600000000  0.4014274900000000   0.6092063599999999  0.8867934200000001  0.8199511100000000   0.3907936400000000  0.1132065800000000  0.8199511100000000   0.8867934200000001  0.3907936400000000  0.1800488900000000   0.3867934200000000  0.1092063600000000  0.3199511100000000   0.6132065799999999  0.8907936400000001  0.3199511100000000   0.1092063600000000  0.6132065799999999  0.6800488900000000   0.1888384100000000  0.3704013900000000  0.3272325000000000   0.2614295500000000  0.0112214300000000  0.2764862100000000   0.4887785700000000  0.2385704500000000  0.7764862100000001   0.5112214300000000  0.7614295500000000  0.7764862100000001   0.7614295500000000  0.4887785700000000  0.2235137900000000   0.2385704500000000  0.5112214300000000  0.2235137900000000   0.7385704500000000  0.9887785700000000  0.2764862100000000   0.9887785700000000  0.2614295500000000  0.7235137899999999   0.0112214300000000  0.7385704500000000  0.7235137899999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 342.774900     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     2 0.000 0.000 0.000