# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6e30732-1dcd-4258-87d8-4a28aa89645e/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 Pr2Te4O11 / C2/c (15) / materials id 2980](https://mdr.nims.go.jp/datasets/a6bfbb22-7659-47da-a45e-ce5088bf1fb6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 O Te Pr   1.0    12.5941961800000009    0.0000000000000000   -0.1374228300000000     0.0000000000000000    5.2290960399999999    0.0000000000000000    -4.2894784599999998    0.0000000000000000   15.7129857499999996 O Te Pr  44  16   8Direct   0.0000000000000000  0.1369944900000000  0.7500000000000000   0.0000000000000000  0.8630055100000000  0.2500000000000000   0.3487145500000000  0.4428922600000000  0.8261562099999999   0.1512854500000000  0.9428922600000000  0.6738437900000001   0.6512854500000000  0.5571077400000000  0.1738437900000000   0.8487145500000000  0.0571077400000000  0.3261562100000000   0.9751249300000000  0.4097214500000000  0.8980323600000000   0.0248750700000000  0.4097214500000000  0.6019676400000000   0.0248750700000000  0.5902785500000001  0.1019676400000000   0.9751249300000000  0.5902785500000001  0.3980323600000000   0.0711231500000000  0.8795915300000000  0.9523200000000001   0.9288768500000000  0.8795915300000000  0.5476799999999999   0.7511063099999999  0.5696660700000000  0.3688582600000000   0.7488936900000001  0.0696660700000000  0.1311417400000000   0.2488936900000000  0.4303339300000000  0.6311417400000000   0.2511063100000000  0.9303339300000000  0.8688582600000000   0.2074291400000000  0.5404800400000001  0.4423262800000000   0.7925708600000000  0.5404800400000001  0.0576737200000000   0.7925708600000000  0.4595199600000000  0.5576737199999999   0.2074291400000000  0.4595199600000000  0.9423262800000000   0.0711231500000000  0.1204084700000000  0.4523200000000000   0.9288768500000000  0.1204084700000000  0.0476800000000000   0.5000000000000000  0.6369944900000000  0.7500000000000000   0.5000000000000000  0.3630055100000000  0.2500000000000000   0.8487145500000000  0.9428922600000000  0.8261562099999999   0.6512854500000000  0.4428922600000000  0.6738437900000001   0.1512854500000000  0.0571077400000000  0.1738437900000000   0.3487145500000000  0.5571077400000000  0.3261562100000000   0.4751249300000000  0.9097214500000000  0.8980323600000000   0.5248750700000000  0.9097214500000000  0.6019676400000000   0.5248750700000000  0.0902785500000000  0.1019676400000000   0.4751249300000000  0.0902785500000000  0.3980323600000000   0.5711231500000000  0.3795915300000000  0.9523200000000001   0.4288768500000000  0.3795915300000000  0.5476799999999999   0.2511063100000000  0.0696660700000000  0.3688582600000000   0.2488936900000000  0.5696660700000000  0.1311417400000000   0.7488936900000001  0.9303339300000000  0.6311417400000000   0.7511063099999999  0.4303339300000000  0.8688582600000000   0.7074291400000000  0.0404800400000000  0.4423262800000000   0.2925708600000000  0.0404800400000000  0.0576737200000000   0.2925708600000000  0.9595199599999999  0.5576737199999999   0.7074291400000000  0.9595199599999999  0.9423262800000000   0.5711231500000000  0.6204084700000000  0.4523200000000000   0.4288768500000000  0.6204084700000000  0.0476800000000000   0.1228379000000000  0.2730498000000000  0.7039314800000001   0.3771621000000000  0.7730498000000000  0.7960685199999999   0.8771621000000001  0.7269502000000000  0.2960685200000000   0.6228378999999999  0.2269502000000000  0.2039314800000000   0.1274016500000000  0.7168329200000000  0.8696484300000000   0.8725983500000000  0.7168329200000000  0.6303515700000000   0.8725983500000000  0.2831670800000000  0.1303515700000000   0.1274016500000000  0.2831670800000000  0.3696484300000000   0.6228378999999999  0.7730498000000000  0.7039314800000001   0.8771621000000001  0.2730498000000000  0.7960685199999999   0.3771621000000000  0.2269502000000000  0.2960685200000000   0.1228379000000000  0.7269502000000000  0.2039314800000000   0.6274016499999999  0.2168329200000000  0.8696484300000000   0.3725983500000000  0.2168329200000000  0.6303515700000000   0.3725983500000000  0.7831670800000000  0.1303515700000000   0.6274016499999999  0.7831670800000000  0.3696484300000000   0.1181152700000000  0.7439409400000000  0.5376673199999999   0.3818847300000000  0.2439409400000000  0.9623326800000001   0.8818847300000000  0.2560590600000000  0.4623326800000000   0.6181152700000000  0.7560590600000000  0.0376673200000000   0.6181152700000000  0.2439409400000000  0.5376673199999999   0.8818847300000000  0.7439409400000000  0.9623326800000001   0.3818847300000000  0.7560590600000000  0.4623326800000000   0.1181152700000000  0.2560590600000000  0.0376673200000000vasp-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     4     1 0.000 0.000 0.000