# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5fec47bf-2a4b-429b-be11-be325f2a2679/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 Nb2PS10 / P2_12_12 (18) / materials id 648932](https://mdr.nims.go.jp/datasets/7a2e58c2-409f-4bb7-94be-1266a2a26026)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  80</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    12.8854066799999991    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.0968628400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2246781499999999 Nb P S   8   4  40Direct   0.9175624400000000  0.2518664300000000  0.9391977600000000   0.2081656000000000  0.2483551300000000  0.9266085900000000   0.5824375600000000  0.7518664300000000  0.0608022400000000   0.4175624400000000  0.2481335700000000  0.0608022400000000   0.2918344000000000  0.7483551300000000  0.0733914100000000   0.7918343999999999  0.7516448700000000  0.9266085900000000   0.0824375600000000  0.7481335700000000  0.9391977600000000   0.7081656000000001  0.2516448700000000  0.0733914100000000   0.0562516200000000  0.1508305900000000  0.6269146200000000   0.4437483800000000  0.6508305900000000  0.3730853800000000   0.5562516200000001  0.3491694100000000  0.3730853800000000   0.9437483800000001  0.8491694100000000  0.6269146200000000   0.3513382100000000  0.3517733000000000  0.8081427999999999   0.5665025900000000  0.1856008600000000  0.8621553300000000   0.5636655600000000  0.1270529600000000  0.1199196900000000   0.0636655600000000  0.3729470400000000  0.8800803100000000   0.4277920300000000  0.5314239700000001  0.5482881800000000   0.2238787600000000  0.6408139200000000  0.8281562800000000   0.7761212399999999  0.3591860800000000  0.8281562800000000   0.0665025900000000  0.3143991400000000  0.1378446700000000   0.8097591900000000  0.7800770400000000  0.5728367400000001   0.0777501300000000  0.7788262100000000  0.5862801399999999   0.4334974100000000  0.8143991400000000  0.8621553300000000   0.0606424400000000  0.1201439800000000  0.9053980100000000   0.9393575600000000  0.8798560200000000  0.9053980100000000   0.4393575600000000  0.6201439799999999  0.0946019900000000   0.5606424400000001  0.3798560200000000  0.0946019900000000   0.9277920300000000  0.9685760300000000  0.4517118200000000   0.6486617900000000  0.6482266999999999  0.8081427999999999   0.2761212400000000  0.1408139200000000  0.1718437200000000   0.9363344400000000  0.6270529600000000  0.8800803100000000   0.6902408099999999  0.2800770400000000  0.4271632600000000   0.2994090200000000  0.3877907200000000  0.0642246900000000   0.7994090200000000  0.1122092800000000  0.9357753100000000   0.3097591900000000  0.7199229600000000  0.4271632600000000   0.3292382900000000  0.1094211900000000  0.9144358400000000   0.9222498700000000  0.2211737900000000  0.5862801399999999   0.5777501300000000  0.7211737899999999  0.4137198600000000   0.0722079700000000  0.0314239700000000  0.4517118200000000   0.4363344400000000  0.8729470400000000  0.1199196900000000   0.6707617100000001  0.8905788100000001  0.9144358400000000   0.7238787600000001  0.8591860800000000  0.1718437200000000   0.1707617100000000  0.6094211899999999  0.0855641600000000   0.4222498700000000  0.2788262100000000  0.4137198600000000   0.7005909800000000  0.6122092800000001  0.0642246900000000   0.5722079700000000  0.4685760300000000  0.5482881800000000   0.9334974100000000  0.6856008600000000  0.1378446700000000   0.8513382100000000  0.1482267000000000  0.1918572000000000   0.8292382899999999  0.3905788100000000  0.0855641600000000   0.1902408100000000  0.2199229600000000  0.5728367400000001   0.1486617900000000  0.8517733000000001  0.1918572000000000   0.2005909800000000  0.8877907200000000  0.9357753100000000vasp-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     2     1     3 0.000 0.000 0.000