# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b85bc358-93c7-4e3e-9c29-4fadaa60b0de/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 KThP3O10 / P2_12_12_1 (19) / materials id 559645](https://mdr.nims.go.jp/datasets/c1e16337-5e2f-44ce-bdee-493c0be87e8a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 K Th P O   1.0     8.2491105600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0561550600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2525899299999992 K Th P O   4   4  12  40Direct   0.8430862900000000  0.0153167800000000  0.4202174800000000   0.6569137100000000  0.9846832200000000  0.9202174800000000   0.1569137100000000  0.5153167800000000  0.0797825200000000   0.3430862900000000  0.4846832200000000  0.5797825200000000   0.3881680100000000  0.0031339400000000  0.5980823600000000   0.1118319900000000  0.9968660600000000  0.0980823600000000   0.6118319900000000  0.5031339400000000  0.9019176400000000   0.8881680100000000  0.4968660600000000  0.4019176400000000   0.7282283100000000  0.2520645600000000  0.6354628500000000   0.2717716900000000  0.7520645600000000  0.8645371500000000   0.7717716900000000  0.7479354400000000  0.1354628500000000   0.3018487200000000  0.2310956000000000  0.8746281499999999   0.8018487200000000  0.2689044000000000  0.1253718500000000   0.6981512800000000  0.7310956000000000  0.6253718500000001   0.9741121900000000  0.6213715000000000  0.7392544300000000   0.0258878100000000  0.1213715000000000  0.7607455700000000   0.1981512800000000  0.7689044000000000  0.3746281500000000   0.4741121900000000  0.8786285000000000  0.2607455700000000   0.2282283100000000  0.2479354400000000  0.3645371500000000   0.5258878100000000  0.3786285000000000  0.2392544300000000   0.1297191700000000  0.2515665700000000  0.7975013800000000   0.6011707900000001  0.6325138800000000  0.7070791900000000   0.1213033800000000  0.3629853000000000  0.4067514600000000   0.1011707900000000  0.8674861200000000  0.2929208100000000   0.9034082600000000  0.5585941200000000  0.8603302700000000   0.1463959800000000  0.1402011100000000  0.2851703700000000   0.3536040200000000  0.8597988900000000  0.7851703700000000   0.2585965700000000  0.1763904500000000  0.0089482800000000   0.9881213900000000  0.5331669100000000  0.6206443800000000   0.3717022200000000  0.3704362400000000  0.8788897600000000   0.8988292100000000  0.3674861200000000  0.2070791900000000   0.6725087199999999  0.6979942000000000  0.0205802900000000   0.6282977800000000  0.8704362400000000  0.6211102399999999   0.8717022200000000  0.1295637600000000  0.1211102400000000   0.7414034300000000  0.6763904500000000  0.4910517200000000   0.3786966200000000  0.6370146999999999  0.9067514600000000   0.0965917400000000  0.0585941200000000  0.6396697300000000   0.8702808300000000  0.7515665700000000  0.7024986200000001   0.5965917400000000  0.4414058800000000  0.3603302700000000   0.6463959800000000  0.3597988900000000  0.7148296300000000   0.3518731900000000  0.3197482600000000  0.2614857400000000   0.6213033800000001  0.1370147000000000  0.5932485400000000   0.6297191700000000  0.2484334300000000  0.2024986200000000   0.6481268099999999  0.8197482600000000  0.2385142600000000   0.1282977800000000  0.6295637599999999  0.3788897600000000   0.2414034300000000  0.8236095500000000  0.5089482800000000   0.8786966200000000  0.8629853000000001  0.0932485400000000   0.3988292100000000  0.1325138800000000  0.7929208100000000   0.0118786100000000  0.0331669100000000  0.8793556200000000   0.4034082600000000  0.9414058800000000  0.1396697300000000   0.7585965700000000  0.3236095500000000  0.9910517200000000   0.8274912800000001  0.3020058000000000  0.5205802899999998   0.5118786100000000  0.4668330900000000  0.1206443800000000   0.1725087200000000  0.8020058000000000  0.9794197100000001   0.3274912800000000  0.1979942000000000  0.4794197100000000   0.4881213900000000  0.9668330900000000  0.3793556200000000   0.8518731900000001  0.1802517400000000  0.7385142600000000   0.3702808300000000  0.7484334300000000  0.2975013800000000   0.1481268100000000  0.6802517400000000  0.7614857400000000   0.8536040200000000  0.6402011100000000  0.2148296300000000vasp-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     2     2     2 0.000 0.000 0.000