# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a571350b-94f6-49d4-a07f-3ec72f4bbe6d/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 YHSO5 / P2_1/c (14) / materials id 707095](https://mdr.nims.go.jp/datasets/7b8b6c0f-3bc8-4e57-8895-4873a1dba4f5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Y H S O   1.0     7.9261167500000003    0.0000000000000000    0.0006327300000000     0.0000000000000000   10.8986204600000001    0.0000000000000000    -7.3858084499999999    0.0000000000000000    8.0614132699999992 Y H S O   8   8   8  40Direct   0.7877555700000000  0.5614845399999999  0.1278533800000000   0.7877555700000000  0.9385154600000000  0.6278533800000000   0.2122444300000000  0.4385154600000000  0.8721466200000000   0.2122444300000000  0.0614845400000000  0.3721466200000000   0.2769297300000000  0.5756106500000000  0.5901858600000001   0.2769297300000000  0.9243893500000000  0.0901858600000000   0.7230702700000000  0.4243893500000000  0.4098141400000000   0.7230702700000000  0.0756106500000000  0.9098141399999999   0.5538322600000001  0.4110052500000000  0.8573878200000000   0.5538322600000001  0.0889947500000000  0.3573878200000000   0.4461677400000000  0.5889947500000000  0.1426121800000000   0.4461677400000000  0.9110052500000000  0.6426121800000000   0.0539382500000000  0.3807539200000000  0.3856040600000000   0.0539382500000000  0.1192460800000000  0.8856040600000000   0.9460617500000000  0.6192460799999999  0.6143959400000000   0.9460617500000000  0.8807539200000000  0.1143959400000000   0.8663000199999999  0.6704777100000000  0.8657764300000000   0.8663000199999999  0.8295222900000000  0.3657764300000000   0.1336999800000000  0.3295222900000000  0.1342235700000000   0.1336999800000000  0.1704777100000000  0.6342235700000001   0.5881999000000000  0.3092084000000000  0.6326429700000000   0.5881999000000000  0.1907916000000000  0.1326429700000000   0.4118001000000000  0.6907916000000001  0.3673570300000000   0.4118001000000000  0.8092083999999999  0.8673570300000000   0.8764969499999999  0.6716349900000000  0.0055025700000000   0.8764969499999999  0.8283650100000000  0.5055025700000000   0.1235030500000000  0.3283650100000000  0.9944974300000000   0.1235030500000000  0.1716349900000000  0.4944974300000000   0.6798162800000001  0.2629028400000000  0.7953086500000000   0.6798162800000001  0.2370971600000000  0.2953086500000000   0.3201837200000000  0.7370971600000000  0.2046913500000000   0.3201837200000000  0.7629028400000000  0.7046913500000000   0.5039101600000000  0.2049556500000000  0.5181177200000000   0.5039101600000000  0.2950443500000000  0.0181177200000000   0.4960898400000000  0.7950443500000000  0.4818822800000000   0.4960898400000000  0.7049556500000000  0.9818822800000000   0.6429124399999999  0.6251009300000000  0.7156710900000001   0.6429124399999999  0.8748990700000000  0.2156710900000000   0.3570875600000000  0.3748990700000000  0.2843289100000000   0.3570875600000000  0.1251009300000000  0.7843289099999999   0.4011966400000000  0.3958019400000000  0.5688063900000000   0.4011966400000000  0.1041980600000000  0.0688063900000000   0.5988033600000000  0.6041980600000000  0.4311936100000000   0.5988033600000000  0.8958019400000000  0.9311936100000000   0.9700006400000000  0.4546349800000000  0.3697263600000000   0.9700006400000000  0.0453650200000000  0.8697263600000000   0.0299993600000000  0.5453650200000000  0.6302736400000000   0.0299993600000000  0.9546349800000000  0.1302736400000000   0.4858471000000000  0.4871384200000000  0.8567004800000000   0.4858471000000000  0.0128615800000000  0.3567004800000000   0.5141529000000000  0.5128615800000000  0.1432995200000000   0.5141529000000000  0.9871384200000000  0.6432995200000000   0.2315052600000000  0.6268546300000000  0.3515969200000000   0.2315052600000000  0.8731453700000000  0.8515969200000000   0.7684947400000000  0.3731453700000000  0.6484030800000000   0.7684947400000000  0.1268546300000000  0.1484030800000000   0.9507522700000000  0.4062312900000000  0.0973823900000000   0.9507522700000000  0.0937687100000000  0.5973823899999999   0.0492477300000000  0.5937687100000000  0.9026176100000000   0.0492477300000000  0.9062312900000000  0.4026176100000000   0.9041308600000000  0.6994903299999999  0.3433745400000000   0.9041308600000000  0.8005096700000001  0.8433745400000000   0.0958691400000000  0.3005096700000000  0.6566254600000000   0.0958691400000000  0.1994903300000000  0.1566254600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2 0.000 0.000 0.000