# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/128489d2-07d9-4105-9b41-06a36c7338c4/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 KEr(PO3)4 / P2_1 (4) / materials id 18572](https://mdr.nims.go.jp/datasets/6f85b120-2479-4a1a-b2f8-dea2123cdd2d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <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>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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 Er   1.0     7.2463982700000003    0.0000000000000000   -0.0006920300000000     0.0000000000000000    8.2576607299999996    0.0000000000000000    -0.1988871100000000    0.0000000000000000    7.8265680499999997 O P K Er  24   8   2   2Direct   0.5900777500000001  0.2479598800000000  0.6715355400000000   0.4099222500000000  0.7479598800000000  0.3284644600000000   0.5168972300000000  0.4422997900000000  0.4191328700000000   0.4831027700000000  0.9422997900000000  0.5808671300000000   0.5379692899999999  0.0515147000000000  0.9627800500000000   0.4620307100000000  0.5515147000000000  0.0372199500000000   0.3357066200000000  0.2549220900000000  0.1172384600000000   0.6642933799999999  0.7549220900000000  0.8827615400000000   0.5109372300000000  0.0367778000000000  0.2840962600000000   0.4890627700000000  0.5367778000000001  0.7159037400000000   0.9811414800000000  0.4045366900000000  0.1455266200000000   0.0188585200000000  0.9045366900000000  0.8544733799999999   0.0334725700000000  0.6059628000000000  0.7786511600000000   0.9665274300000000  0.1059628000000000  0.2213488400000000   0.1909381100000000  0.9661598300000001  0.3996785600000000   0.8090618900000000  0.4661598300000000  0.6003214400000000   0.0763904800000000  0.5965360500000000  0.4577420200000000   0.9236095200000000  0.0965360500000000  0.5422579800000000   0.8219007500000000  0.7738139900000001  0.5723682900000000   0.1780992500000000  0.2738139900000000  0.4276317100000000   0.1111147800000000  0.6912747800000000  0.0818600600000000   0.8888852200000000  0.1912747800000000  0.9181399400000000   0.3203108500000000  0.7639121700000000  0.8389495800000000   0.6796891500000000  0.2639121700000000  0.1610504200000000   0.5968069499999999  0.4130556500000000  0.5946572200000000   0.4031930500000000  0.9130556500000000  0.4053427800000000   0.5048551400000000  0.1506547500000000  0.1194341100000000   0.4951448600000000  0.6506547499999999  0.8805658900000000   0.8879175500000001  0.2487697100000000  0.0988285900000000   0.1120824500000000  0.7487697099999999  0.9011714100000000   0.0633647200000000  0.1241674400000000  0.4077604900000000   0.9366352800000000  0.6241674400000000  0.5922395100000000   0.2338123800000000  0.1841644400000000  0.7812724500000000   0.7661876200000000  0.6841644400000000  0.2187275500000000   0.2617573300000000  0.4982174400000000  0.2569817400000000   0.7382426700000000  0.9982174400000000  0.7430182599999999vasp-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     3 0.000 0.000 0.000