# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ef2bf79-7d84-4edb-9796-a25f40b6b761/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 KGePO5 / Pna2_1 (33) / materials id 14383](https://mdr.nims.go.jp/datasets/8968dd68-0c88-4186-94a8-ed3a9dea7f92)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 P K Ge   1.0    12.6816392800000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3370019600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0930739700000007 O P K Ge  40   8   8   8Direct   0.2427099700000000  0.9600467100000000  0.8885657100000000   0.7572900300000001  0.0399532900000000  0.3885657100000000   0.7427099699999999  0.5399532899999999  0.8885657100000000   0.2572900300000000  0.4600467100000000  0.3885657100000000   0.2457730200000000  0.0404876900000000  0.1229491700000000   0.7542269800000000  0.9595123100000000  0.6229491700000001   0.7457730200000000  0.4595123100000000  0.1229491700000000   0.2542269800000000  0.5404876900000000  0.6229491700000001   0.3905820500000000  0.1958115800000000  0.9720452300000000   0.6094179500000000  0.8041884200000000  0.4720452300000000   0.8905820500000000  0.3041884200000000  0.9720452300000000   0.1094179500000000  0.6958115800000000  0.4720452300000000   0.3915944900000000  0.8113553700000000  0.0332097500000000   0.6084055100000000  0.1886446300000000  0.5332097499999999   0.8915944900000000  0.6886446300000000  0.0332097500000000   0.9011941200000000  0.6876655600000000  0.7281960900000000   0.1084055100000000  0.3113553700000000  0.5332097499999999   0.7236348699999999  0.5325102200000000  0.6359623599999999   0.7763651300000000  0.0325102200000000  0.1359623600000000   0.2236348700000000  0.9674897800000000  0.6359623599999999   0.2690817400000000  0.5464138300000000  0.8781993900000000   0.7309182599999999  0.4535861700000000  0.3781993900000000   0.7690817400000001  0.9535861700000000  0.8781993900000000   0.2309182600000000  0.0464138300000000  0.3781993900000000   0.4859320200000000  0.4832501500000000  0.1314597900000000   0.5140679800000000  0.5167498500000001  0.6314597900000001   0.9859320200000000  0.0167498500000000  0.1314597900000000   0.0140679800000000  0.9832501500000000  0.6314597900000001   0.5179292900000000  0.4753210300000000  0.3752022300000000   0.4820707100000000  0.5246789700000001  0.8752022300000000   0.0179292900000000  0.0246789700000000  0.3752022300000000   0.9820707100000000  0.9753210300000000  0.8752022300000000   0.4047429400000000  0.1931277000000000  0.2748650800000000   0.5952570600000000  0.8068723000000000  0.7748650800000000   0.9047429400000000  0.3068723000000000  0.2748650800000000   0.0952570600000000  0.6931277000000000  0.7748650800000000   0.5988058800000000  0.1876655600000000  0.2281960900000000   0.4011941200000000  0.8123344400000000  0.7281960900000000   0.0988058800000000  0.3123344400000000  0.2281960900000000   0.2763651300000000  0.4674897800000000  0.1359623600000000   0.9973010900000000  0.8331772700000000  0.7509503800000000   0.5026989100000000  0.3331772700000000  0.2509503800000000   0.4973010900000000  0.6668227300000000  0.7509503800000000   0.0026989100000000  0.1668227300000000  0.2509503800000000   0.1795628900000000  0.5034772400000000  0.5034810700000000   0.8204371100000000  0.4965227600000000  0.0034810700000000   0.6795628899999999  0.9965227600000000  0.5034810700000000   0.3204371100000000  0.0034772400000000  0.0034810700000000   0.3911813400000000  0.1893452600000000  0.5662260200000000   0.6191777600000000  0.2216329900000000  0.8125310500000000   0.8808222400000000  0.7216329900000000  0.3125310500000000   0.1191777600000000  0.2783670100000000  0.8125310500000000   0.3808222400000000  0.7783670100000000  0.3125310500000000   0.1088186600000000  0.6893452600000001  0.0662260200000000   0.8911813400000000  0.3106547400000000  0.5662260200000000   0.6088186600000001  0.8106547400000000  0.0662260200000000   0.2508510100000000  0.7538758100000000  0.7527617300000000   0.7491489900000000  0.2461241900000000  0.2527617300000000   0.7508510100000000  0.7461241900000000  0.7527617300000000   0.2491489900000000  0.2538758100000000  0.2527617300000000   0.1297868000000000  0.9975878300000000  0.5013849699999999   0.8702132000000000  0.0024121700000000  0.0013849700000000   0.6297868000000000  0.5024121699999999  0.5013849699999999   0.3702132000000000  0.4975878300000000  0.0013849700000000vasp-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     3     2 0.000 0.000 0.000