# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a11c4c80-2216-4edf-8106-86af6593d8bf/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 Rb5Th(PS4)3 / P2_1/c (14) / materials id 572864](https://mdr.nims.go.jp/datasets/cad3b582-3562-458b-bc0a-45fb36219654)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 = 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 Rb Th P S   1.0    13.3109839999999995    0.0000000000000000   -0.0607307900000000     0.0000000000000000    9.9354580099999996    0.0000000000000000    -3.7609243100000000    0.0000000000000000   17.9501361000000017 Rb Th P S  20   4  12  48Direct   0.3104236700000000  0.3339524400000000  0.2169478800000000   0.0180002700000000  0.8184182600000001  0.6300540600000000   0.9819997300000000  0.1815817400000000  0.3699459400000000   0.3442620200000000  0.6175894600000000  0.6917755200000000   0.6895763300000000  0.8339524400000000  0.2830521200000000   0.3442620200000000  0.8824105400000000  0.1917755200000000   0.3529182400000000  0.8564046900000000  0.9527309600000000   0.6557379800000001  0.3824105400000000  0.3082244800000000   0.0127525000000000  0.8764151500000000  0.8751426900000000   0.6557379800000001  0.1175894600000000  0.8082244800000000   0.9872474999999999  0.3764151500000000  0.6248573100000000   0.6470817600000001  0.3564046900000000  0.5472690400000000   0.9872474999999999  0.1235848500000000  0.1248573100000000   0.3529182400000000  0.6435953100000000  0.4527309600000000   0.6470817600000001  0.1435953100000000  0.0472690400000000   0.6895763300000000  0.6660475600000000  0.7830521200000000   0.3104236700000000  0.1660475600000000  0.7169478800000000   0.9819997300000000  0.3184182600000000  0.8699459400000000   0.0180002700000000  0.6815817399999999  0.1300540600000000   0.0127525000000000  0.6235848500000001  0.3751426900000000   0.3186632400000000  0.3986659700000000  0.9656749099999999   0.3186632400000000  0.1013340300000000  0.4656749100000000   0.6813367600000000  0.8986659700000000  0.5343250899999998   0.6813367600000000  0.6013340300000001  0.0343250900000000   0.4705440900000000  0.9076943900000000  0.6320713200000000   0.1471762700000000  0.8992584800000000  0.3193233100000000   0.1471762700000000  0.6007415199999999  0.8193233100000000   0.2159756600000000  0.3680374000000000  0.5186877000000000   0.8528237300000000  0.3992584800000000  0.1806766900000000   0.7840243400000000  0.8680374000000000  0.9813123000000000   0.5294559100000000  0.0923056100000000  0.3679286800000000   0.7840243400000000  0.6319626000000000  0.4813123000000000   0.2159756600000000  0.1319626000000000  0.0186877000000000   0.8528237300000000  0.1007415200000000  0.6806766900000000   0.4705440900000000  0.5923056099999999  0.1320713200000000   0.5294559100000000  0.4076943900000000  0.8679286800000000   0.8515293800000000  0.6928106100000000  0.9567300399999999   0.1579425000000000  0.9577655300000000  0.0468174100000000   0.4805967100000000  0.9067925200000000  0.7422106300000000   0.1484706200000000  0.3071893900000000  0.0432699600000000   0.8417111900000001  0.0974139900000000  0.5662316700000001   0.8420575000000000  0.0422344700000000  0.9531825900000001   0.3685559700000000  0.3380501000000000  0.5671810600000000   0.3196344800000000  0.6013677500000000  0.0770187900000000   0.8417111900000001  0.4025860100000000  0.0662316700000000   0.9989036000000000  0.5847292100000000  0.7656161100000000   0.8515293800000000  0.8071893900000000  0.4567300400000000   0.8420575000000000  0.4577655300000000  0.4531825900000000   0.1579425000000000  0.5422344700000000  0.5468174099999998   0.2099475000000000  0.1477143600000000  0.9061089500000000   0.2336657000000000  0.0682072900000000  0.3067237700000000   0.5463171700000000  0.7423523400000001  0.6023209000000000   0.6314440299999999  0.8380501000000000  0.9328189400000000   0.0010964000000000  0.0847292100000000  0.7343838899999999   0.7900525000000000  0.6477143599999999  0.5938910500000000   0.3685559700000000  0.1619499000000000  0.0671810600000000   0.1582888100000000  0.9025860100000000  0.4337683300000000   0.5463171700000000  0.7576476599999999  0.1023209000000000   0.7927225300000000  0.2740862300000000  0.7105660000000000   0.5273848200000000  0.4253731900000000  0.0860552300000000   0.2099475000000000  0.3522856400000000  0.4061089500000000   0.6803655200000001  0.1013677500000000  0.4229812100000000   0.4805967100000000  0.5932074800000000  0.2422106300000000   0.7663343000000000  0.9317927100000000  0.6932762299999999   0.4726151800000000  0.5746268100000000  0.9139447700000000   0.3196344800000000  0.8986322500000000  0.5770187900000000   0.5194032900000001  0.0932074800000000  0.2577893700000000   0.9989036000000000  0.9152707900000000  0.2656161100000000   0.6314440299999999  0.6619499000000000  0.4328189400000000   0.5273848200000000  0.0746268100000000  0.5860552299999999   0.5194032900000001  0.4067925200000000  0.7577893700000000   0.4536828300000000  0.2423523400000000  0.8976791000000000   0.6803655200000001  0.3986322500000000  0.9229812100000000   0.4726151800000000  0.9253731900000000  0.4139447700000000   0.1582888100000000  0.5974139900000000  0.9337683300000000   0.4536828300000000  0.2576476600000000  0.3976791000000000   0.7663343000000000  0.5682072899999999  0.1932762300000000   0.2072774700000000  0.7740862300000000  0.7894340000000000   0.7927225300000000  0.2259137700000000  0.2105660000000000   0.7900525000000000  0.8522856400000001  0.0938910500000000   0.2336657000000000  0.4317927100000000  0.8067237700000001   0.1484706200000000  0.1928106100000000  0.5432699600000002   0.0010964000000000  0.4152707900000000  0.2343838900000000   0.2072774700000000  0.7259137700000000  0.2894340000000000vasp-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     2     1 0.000 0.000 0.000