# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7098739d-43e7-439c-b50c-4fbe864da87b/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 P2PtO7 / P2_1/c (14) / materials id 29282](https://mdr.nims.go.jp/datasets/5b297c19-b432-40c4-be30-26db5bc6a734)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</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>   8</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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 Pt   1.0     7.1240930899999997    0.0000000000000000   -0.0000707500000000     0.0000000000000000    7.9294034000000000    0.0000000000000000    -3.6747209500000002    0.0000000000000000    8.6539991300000008 O P Pt  28   8   4Direct   0.8501641700000000  0.6309876900000000  0.8201847900000000   0.1498358300000000  0.1309876900000000  0.6798152100000000   0.1498358300000000  0.3690123100000000  0.1798152100000000   0.8501641700000000  0.8690123100000000  0.3201847900000000   0.1224285600000000  0.8605814100000000  0.8812732200000000   0.8775714400000000  0.3605814100000000  0.6187267800000000   0.8775714400000000  0.1394185900000000  0.1187267800000000   0.1224285600000000  0.6394185900000000  0.3812732200000000   0.0571347800000000  0.6867112300000000  0.6534839700000000   0.9428652199999999  0.1867112300000000  0.8465160300000000   0.9428652199999999  0.3132887700000000  0.3465160300000000   0.0571347800000000  0.8132887700000000  0.1534839700000000   0.7224599600000000  0.5994244700000000  0.4009669500000000   0.2775400400000000  0.0994244700000000  0.0990330500000000   0.2775400400000000  0.4005755300000000  0.5990330500000001   0.7224599600000000  0.9005755300000000  0.9009669500000000   0.5565738900000000  0.7128534799999999  0.1200424200000000   0.4434261100000000  0.2128534800000000  0.3799575800000000   0.4434261100000000  0.2871465200000000  0.8799575800000000   0.5565738900000000  0.7871465200000000  0.6200424200000000   0.4996573100000000  0.8623998100000000  0.3238027600000000   0.5003426900000000  0.3623998100000000  0.1761972400000000   0.5003426900000000  0.1376001900000000  0.6761972400000000   0.4996573100000000  0.6376001900000000  0.8238027600000000   0.2000348000000000  0.9619910699999999  0.4217869300000000   0.7999651999999999  0.4619910700000000  0.0782130700000000   0.7999651999999999  0.0380089300000000  0.5782130700000000   0.2000348000000000  0.5380089300000002  0.9217869300000000   0.6556740400000001  0.7478594800000000  0.7932450600000001   0.3443259600000000  0.2478594800000000  0.7067549399999999   0.3443259600000000  0.2521405200000000  0.2067549400000000   0.6556740400000001  0.7521405200000000  0.2932450600000000   0.0680061300000000  0.6797131400000000  0.8198412300000000   0.9319938700000000  0.1797131400000000  0.6801587700000000   0.9319938700000000  0.3202868600000000  0.1801587700000000   0.0680061300000000  0.8202868600000000  0.3198412300000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     2 0.000 0.000 0.000