# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b87d601e-4216-4b94-a457-2b87cad083fd/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 Cu3SbS3 / P2_1/c (14) / materials id 554272](https://mdr.nims.go.jp/datasets/fa7dcbf0-e6b8-4a74-a6ec-ea2e5b3d2390)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</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 = 479.242400     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 Cu Sb S   1.0     7.4855150799999999    0.0000000000000000    0.0233202300000000     0.0000000000000000    9.9621566000000001    0.0000000000000000    -0.0191848000000000    0.0000000000000000   13.2993702900000006 Cu Sb S  24   8  24Direct   0.7566034800000000  0.6145535500000000  0.0636785700000000   0.2265082900000000  0.8760666900000000  0.1796293000000000   0.4429543400000000  0.0453268500000000  0.8546234699999999   0.3289379300000000  0.8984466900000000  0.7016167600000001   0.4429543400000000  0.4546731500000000  0.3546234700000000   0.5570456600000000  0.9546731500000000  0.1453765300000000   0.7566034800000000  0.8854464500000000  0.5636785700000000   0.9285541100000000  0.4807656200000000  0.9103139500000000   0.7734917100000001  0.3760666900000000  0.3203707000000000   0.5570456600000000  0.5453268499999999  0.6453765300000001   0.6710620700000001  0.1015533100000000  0.2983832400000000   0.8353153900000000  0.6097142500000000  0.5477813000000000   0.0714458900000000  0.9807656200000000  0.5896860500000001   0.1646846100000000  0.3902857500000000  0.4522187000000000   0.6710620700000001  0.3984466900000000  0.7983832399999999   0.0714458900000000  0.5192343800000000  0.0896860500000000   0.1646846100000000  0.1097142500000000  0.9522187000000000   0.2433965200000000  0.1145535500000000  0.4363214300000000   0.9285541100000000  0.0192343800000000  0.4103139500000000   0.2433965200000000  0.3854464500000000  0.9363214300000000   0.2265082900000000  0.6239333100000000  0.6796293000000000   0.3289379300000000  0.6015533100000000  0.2016167600000000   0.7734917100000001  0.1239333100000000  0.8203707000000000   0.8353153900000000  0.8902857500000000  0.0477813000000000   0.3022397400000000  0.7487849900000000  0.4495509200000000   0.8002921300000000  0.7434200300000000  0.2970285700000000   0.6977602600000000  0.2487849900000000  0.0504490800000000   0.1997078700000000  0.2565799700000000  0.7029714300000001   0.3022397400000000  0.7512150100000000  0.9495509200000000   0.1997078700000000  0.2434200300000000  0.2029714300000000   0.8002921300000000  0.7565799700000000  0.7970285699999999   0.6977602600000000  0.2512150100000000  0.5504490799999999   0.5586475399999999  0.7666166900000000  0.6644243400000001   0.6884907900000000  0.5626044000000000  0.4075401200000000   0.1756319000000000  0.9324511100000000  0.8430939000000000   0.9460891500000000  0.2535467200000000  0.9202885500000000   0.9460891500000000  0.2464532800000000  0.4202885500000000   0.6586101400000000  0.5798930200000000  0.9050243200000000   0.3115092100000000  0.4373956000000000  0.5924598800000000   0.6884907900000000  0.9373956000000000  0.9075401200000000   0.3413898600000000  0.4201069800000000  0.0949756800000000   0.8238866200000000  0.0733357000000000  0.6593969399999999   0.3413898600000000  0.0798930200000000  0.5949756800000000   0.1761133800000000  0.5733357000000000  0.8406030600000001   0.8238866200000000  0.4266643000000000  0.1593969400000000   0.8243681000000000  0.4324511100000000  0.6569061000000000   0.3115092100000000  0.0626044000000000  0.0924598800000000   0.6586101400000000  0.9201069800000000  0.4050243200000000   0.4413524600000000  0.2666166900000000  0.8355756599999999   0.0539108500000000  0.7464532800000000  0.0797114500000000   0.0539108500000000  0.7535467200000000  0.5797114500000000   0.4413524600000000  0.2333833100000000  0.3355756600000000   0.1756319000000000  0.5675488900000000  0.3430939000000000   0.1761133800000000  0.9266643000000000  0.3406030600000000   0.5586475399999999  0.7333833100000000  0.1644243400000000   0.8243681000000000  0.0675488900000000  0.1569061000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1 0.000 0.000 0.000