# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/88ad8761-5dc2-42f9-add6-e15915ea3c87/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 La(PO3)3 / C222_1 (20) / materials id 9646](https://mdr.nims.go.jp/datasets/ecc20d3c-0cb9-45ba-acd4-2c29a81e9307)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 La   1.0     8.6367721500000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3049942199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4097991900000002 O P La  36  12   4Direct   0.3614780500000000  0.8911678500000000  0.0414346800000000   0.6385219500000000  0.1088321500000000  0.5414346799999998   0.3614780500000000  0.1088321500000000  0.9585653200000001   0.6385219500000000  0.8911678500000000  0.4585653200000000   0.6529286800000000  0.1268279600000000  0.9641421500000000   0.3470713200000000  0.8731720400000000  0.4641421500000000   0.6529286800000000  0.8731720400000000  0.0358578500000000   0.3470713200000000  0.1268279600000000  0.5358578500000000   0.5000000000000000  0.8758038600000000  0.7500000000000000   0.5000000000000000  0.1241961400000000  0.2500000000000000   0.8456094800000000  0.9807999900000000  0.6671319600000001   0.1543905200000000  0.0192000100000000  0.1671319600000000   0.8456094800000000  0.0192000100000000  0.3328680400000000   0.1543905200000000  0.9807999900000000  0.8328680400000000   0.5217669800000000  0.6960831000000001  0.5409734899999998   0.4782330200000000  0.3039169000000000  0.0409734900000000   0.5217669800000000  0.3039169000000000  0.4590265100000000   0.4782330200000000  0.6960831000000001  0.9590265100000001   0.8614780500000000  0.3911678500000000  0.0414346800000000   0.1385219500000000  0.6088321500000000  0.5414346799999998   0.8614780500000000  0.6088321500000000  0.9585653200000001   0.1385219500000000  0.3911678500000000  0.4585653200000000   0.1529286800000000  0.6268279600000000  0.9641421500000000   0.8470713200000000  0.3731720400000000  0.4641421500000000   0.1529286800000000  0.3731720400000000  0.0358578500000000   0.8470713200000000  0.6268279600000000  0.5358578500000000   0.0000000000000000  0.3758038600000000  0.7500000000000000   0.0000000000000000  0.6241961400000000  0.2500000000000000   0.3456094800000000  0.4807999900000000  0.6671319600000001   0.6543905200000000  0.5192000100000000  0.1671319600000000   0.3456094800000000  0.5192000100000000  0.3328680400000000   0.6543905200000000  0.4807999900000000  0.8328680400000000   0.0217669800000000  0.1960831000000000  0.5409734899999998   0.9782330200000000  0.8039168999999999  0.0409734900000000   0.0217669800000000  0.8039168999999999  0.4590265100000000   0.9782330200000000  0.1960831000000000  0.9590265100000001   0.5088513500000000  0.8255249500000000  0.9521358300000000   0.4911486500000000  0.1744750500000000  0.4521358300000000   0.5088513500000000  0.1744750500000000  0.0478641700000000   0.4911486500000000  0.8255249500000000  0.5478641700000000   0.2516579300000000  0.0000000000000000  0.0000000000000000   0.7483420700000001  0.0000000000000000  0.5000000000000000   0.0088513500000000  0.3255249500000000  0.9521358300000000   0.9911486500000000  0.6744750500000001  0.4521358300000000   0.0088513500000000  0.6744750500000001  0.0478641700000000   0.9911486500000000  0.3255249500000000  0.5478641700000000   0.7516579300000000  0.5000000000000000  0.0000000000000000   0.2483420700000000  0.5000000000000000  0.5000000000000000   0.8747344900000000  0.0000000000000000  0.0000000000000000   0.1252655100000000  0.0000000000000000  0.5000000000000000   0.3747344900000000  0.5000000000000000  0.0000000000000000   0.6252655100000000  0.5000000000000000  0.5000000000000000vasp-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     3 0.000 0.000 0.000