# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cdb318e3-f8b6-4284-95d9-317b4f62acdf/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 K2ErTi(PO4)3 / P2_13 (198) / materials id 677014](https://mdr.nims.go.jp/datasets/8c41148d-1ad8-40a4-9bdc-99935348d834)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>   4</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>   4</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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 Er Ti P O   1.0    10.1581693800000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1581693800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1581693800000004 K Er Ti P O   8   4   4  12  48Direct   0.0483066600000000  0.5483066599999999  0.9516933400000001   0.1766898800000000  0.8233101200000000  0.3233101200000000   0.3233101200000000  0.1766898800000000  0.8233101200000000   0.4516933400000000  0.4516933400000000  0.4516933400000000   0.5483066599999999  0.9516933400000001  0.0483066600000000   0.6766898800000001  0.6766898800000001  0.6766898800000001   0.8233101200000000  0.3233101200000000  0.1766898800000000   0.9516933400000001  0.0483066600000000  0.5483066599999999   0.1704874000000000  0.1704874000000000  0.1704874000000000   0.3295126000000000  0.8295125999999999  0.6704874000000001   0.6704874000000001  0.3295126000000000  0.8295125999999999   0.8295125999999999  0.6704874000000001  0.3295126000000000   0.1078000400000000  0.3921999600000000  0.6078000400000000   0.3921999600000000  0.6078000400000000  0.1078000400000000   0.6078000400000000  0.1078000400000000  0.3921999600000000   0.8921999600000000  0.8921999600000000  0.8921999600000000   0.0049521300000000  0.6999569400000001  0.6343468200000000   0.1343468200000000  0.4950478700000000  0.3000430600000000   0.1999569400000000  0.8656531800000000  0.9950478699999999   0.3000430600000000  0.1343468200000000  0.4950478700000000   0.3656531800000000  0.5049521300000002  0.8000430600000000   0.4950478700000000  0.3000430600000000  0.1343468200000000   0.5049521300000002  0.8000430600000000  0.3656531800000000   0.6343468200000000  0.0049521300000000  0.6999569400000001   0.6999569400000001  0.6343468200000000  0.0049521300000000   0.8000430600000000  0.3656531800000000  0.5049521300000002   0.8656531800000000  0.9950478699999999  0.1999569400000000   0.9950478699999999  0.1999569400000000  0.8656531800000000   0.0240803100000000  0.5942431900000000  0.2734944800000000   0.0119426700000000  0.5499941100000000  0.6654025700000000   0.0475615400000000  0.2669490200000000  0.7384140400000000   0.0942431900000000  0.2265055200000000  0.9759196900000000   0.0499941100000000  0.8345974300000000  0.9880573300000000   0.0995465100000000  0.3607051200000000  0.2423456800000000   0.1392948800000000  0.7576543200000000  0.5995465099999999   0.1654025700000000  0.4880573300000000  0.4500058900000000   0.2330509800000000  0.2615859600000000  0.5475615400000000   0.2265055200000000  0.9759196900000000  0.0942431900000000   0.2615859600000000  0.5475615400000000  0.2330509800000000   0.2423456800000000  0.0995465100000000  0.3607051200000000   0.2576543200000000  0.9004534900000000  0.8607051200000000   0.2384140400000000  0.4524384600000000  0.7330509800000000   0.2734944800000000  0.0240803100000000  0.5942431900000000   0.2669490200000000  0.7384140400000000  0.0475615400000000   0.3345974300000000  0.5119426700000000  0.9500058900000000   0.3607051200000000  0.2423456800000000  0.0995465100000000   0.4004534900000000  0.6392948800000000  0.7423456800000000   0.4500058900000000  0.1654025700000000  0.4880573300000000   0.4057568100000000  0.7734944800000000  0.4759196900000000   0.4524384600000000  0.7330509800000000  0.2384140400000000   0.4880573300000000  0.4500058900000000  0.1654025700000000   0.4759196900000000  0.4057568100000000  0.7734944800000000   0.5240803100000000  0.9057568100000000  0.7265055200000000   0.5119426700000000  0.9500058900000000  0.3345974300000000   0.5475615400000000  0.2330509800000000  0.2615859600000000   0.5942431900000000  0.2734944800000000  0.0240803100000000   0.5499941100000000  0.6654025700000000  0.0119426700000000   0.5995465099999999  0.1392948800000000  0.7576543200000000   0.6392948800000000  0.7423456800000000  0.4004534900000000   0.6654025700000000  0.0119426700000000  0.5499941100000000   0.7330509800000000  0.2384140400000000  0.4524384600000000   0.7265055200000000  0.5240803100000000  0.9057568100000000   0.7615859600000000  0.9524384600000000  0.7669490200000000   0.7423456800000000  0.4004534900000000  0.6392948800000000   0.7576543200000000  0.5995465099999999  0.1392948800000000   0.7384140400000000  0.0475615400000000  0.2669490200000000   0.7734944800000000  0.4759196900000000  0.4057568100000000   0.7669490200000000  0.7615859600000000  0.9524384600000000   0.8345974300000000  0.9880573300000000  0.0499941100000000   0.8607051200000000  0.2576543200000000  0.9004534900000000   0.9004534900000000  0.8607051200000000  0.2576543200000000   0.9500058900000000  0.3345974300000000  0.5119426700000000   0.9057568100000000  0.7265055200000000  0.5240803100000000   0.9524384600000000  0.7669490200000000  0.7615859600000000   0.9880573300000000  0.0499941100000000  0.8345974300000000   0.9759196900000000  0.0942431900000000  0.2265055200000000vasp-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