# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c47fed4-06dd-4c04-9b74-ce75537562ed/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 K2Cd2Te3 / P2_1/c (14) / materials id 571637](https://mdr.nims.go.jp/datasets/8bca03b0-2701-477c-8127-fa96c285b5f4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  36</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 Cd Te   1.0    13.1560144900000004    0.0000000000000000    0.0358119100000000     0.0000000000000000   15.6239378200000001    0.0000000000000000    -1.0752301600000000    0.0000000000000000   14.2641632600000001 K Cd Te  24  24  36Direct   0.8566274899999999  0.0402848700000000  0.0578011600000000   0.2668774900000000  0.2290659200000000  0.7687152300000000   0.3565965900000000  0.9741987000000000  0.5478258600000000   0.0174016400000000  0.9442860300000000  0.6221612999999999   0.5234344600000000  0.4728873800000000  0.6465113499999999   0.9825983600000000  0.4442860300000000  0.8778387000000000   0.4765655400000000  0.5271126200000000  0.3534886500000000   0.4765655400000000  0.9728873800000000  0.8534886500000000   0.6434034100000000  0.4741987000000000  0.9521741400000000   0.7518047100000000  0.4654192300000000  0.2667267200000000   0.7331225100000001  0.7709340800000000  0.2312847700000000   0.8566274899999999  0.4597151300000000  0.5578011600000000   0.3565965900000000  0.5258013000000000  0.0478258600000000   0.2481952900000000  0.9654192300000000  0.2332732800000000   0.9825983600000000  0.0557139700000000  0.3778387000000000   0.7331225100000001  0.7290659200000000  0.7312847700000000   0.7518047100000000  0.0345807700000000  0.7667267200000000   0.6434034100000000  0.0258013000000000  0.4521741400000000   0.2668774900000000  0.2709340800000000  0.2687152300000000   0.2481952900000000  0.5345807700000000  0.7332732800000000   0.5234344600000000  0.0271126200000000  0.1465113500000000   0.1433725100000000  0.5402848700000000  0.4421988400000000   0.0174016400000000  0.5557139700000000  0.1221613000000000   0.1433725100000000  0.9597151300000000  0.9421988400000000   0.3199544600000000  0.7541378100000000  0.3858397900000000   0.3675767900000000  0.2082198100000000  0.5210519700000000   0.6324232100000000  0.7082198100000000  0.9789480300000000   0.3199544600000000  0.7458621900000000  0.8858397900000000   0.8211003100000001  0.2491601300000000  0.4047766000000000   0.5560918600000000  0.2745328100000000  0.8186754300000000   0.8616426699999999  0.6902187600000000  0.4917392000000000   0.4439081400000000  0.7254671900000000  0.1813245700000000   0.5560918600000000  0.2254671900000000  0.3186754300000000   0.9901304600000000  0.7094826800000000  0.8226468000000000   0.4439081400000000  0.7745328100000000  0.6813245700000000   0.9901304600000000  0.7905173200000000  0.3226468000000000   0.1788996900000000  0.7508398700000000  0.5952234000000001   0.8211003100000001  0.2508398700000000  0.9047766000000000   0.1383573300000000  0.1902187600000000  0.0082608000000000   0.8616426699999999  0.8097812400000000  0.9917392000000000   0.0098695400000000  0.2905173200000000  0.1773532000000000   0.0098695400000000  0.2094826800000000  0.6773532000000000   0.6800455400000001  0.2541378100000000  0.1141602100000000   0.1788996900000000  0.7491601299999999  0.0952234000000000   0.3675767900000000  0.2917801900000000  0.0210519700000000   0.6324232100000000  0.7917801900000000  0.4789480300000000   0.6800455400000001  0.2458621900000000  0.6141602100000000   0.1383573300000000  0.3097812400000000  0.5082608000000000   0.4922501100000000  0.8447754700000000  0.3291119100000000   0.9310164300000000  0.8793004799999999  0.8258370400000000   0.7397849400000001  0.1368175000000000  0.2603554100000000   0.4110430500000000  0.1075412400000000  0.3642288200000000   0.3322006800000000  0.1191245300000000  0.9825349600000000   0.1551977800000000  0.8603761700000000  0.4325817400000000   0.3322006800000000  0.3808754700000000  0.4825349600000000   0.5889569500000000  0.8924587600000000  0.6357711800000000   0.8448022200000000  0.1396238300000000  0.5674182600000000   0.1646040400000000  0.3671233600000000  0.0605741600000000   0.4922501100000000  0.6552245300000000  0.8291119100000000   0.7397849400000001  0.3631825000000000  0.7603554100000001   0.4110430500000000  0.3924587600000000  0.8642288200000000   0.3566057700000000  0.6542094700000001  0.5504965800000000   0.5077498899999999  0.1552245300000000  0.6708880900000000   0.8353959600000000  0.6328766400000000  0.9394258400000000   0.9867510600000000  0.3513416300000000  0.3623252500000000   0.5077498899999999  0.3447754700000000  0.1708880900000000   0.1646040400000000  0.1328766400000000  0.5605741600000000   0.2602150600000000  0.6368175000000000  0.2396445900000000   0.5889569500000000  0.6075412400000000  0.1357711800000000   0.3566057700000000  0.8457905300000000  0.0504965800000000   0.0689835700000000  0.1206995200000000  0.1741629600000000   0.0689835700000000  0.3793004800000000  0.6741629600000000   0.9310164300000000  0.6206995200000001  0.3258370400000000   0.1551977800000000  0.6396238300000000  0.9325817400000000   0.6677993200000000  0.6191245300000000  0.5174650400000000   0.6677993200000000  0.8808754700000000  0.0174650400000000   0.6433942300000000  0.3457905300000000  0.4495034200000000   0.0132489400000000  0.6486583699999999  0.6376747500000000   0.6433942300000000  0.1542094700000000  0.9495034200000000   0.8448022200000000  0.3603761700000000  0.0674182600000000   0.0132489400000000  0.8513416300000000  0.1376747500000000   0.8353959600000000  0.8671233600000000  0.4394258400000000   0.2602150600000000  0.8631825000000000  0.7396445899999999   0.9867510600000000  0.1486583700000000  0.8623252500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     1     1     1 0.000 0.000 0.000