# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e46b60c3-44cf-4679-9dd3-adefdde8fef4/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 Nd(PO3)3 / C222_1 (20) / materials id 7264](https://mdr.nims.go.jp/datasets/5d29de84-526b-4edb-ad36-65a65eb1f2b9)

## 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>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_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 Nd   1.0     8.5243926200000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2095594100000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3102561100000001 O P Nd  36  12   4Direct   0.3615795800000000  0.8906785699999999  0.0448484000000000   0.6384204200000000  0.1093214300000000  0.5448484000000000   0.3615795800000000  0.1093214300000000  0.9551516000000000   0.6384204200000000  0.8906785699999999  0.4551516000000000   0.6573437200000001  0.1262367500000000  0.9625444100000000   0.3426562800000000  0.8737632500000000  0.4625444100000000   0.6573437200000001  0.8737632500000000  0.0374555900000000   0.3426562800000000  0.1262367500000000  0.5374555900000000   0.5000000000000000  0.8755466900000000  0.7500000000000000   0.5000000000000000  0.1244533100000000  0.2500000000000000   0.8485957600000000  0.9802773200000000  0.6688932100000000   0.1514042400000000  0.0197226800000000  0.1688932100000000   0.8485957600000000  0.0197226800000000  0.3311067900000000   0.1514042400000000  0.9802773200000000  0.8311067900000000   0.5188679500000000  0.6943861099999999  0.5380312500000000   0.4811320500000000  0.3056138900000000  0.0380312500000000   0.5188679500000000  0.3056138900000000  0.4619687500000000   0.4811320500000000  0.6943861099999999  0.9619687500000000   0.8615795800000000  0.3906785700000000  0.0448484000000000   0.1384204200000000  0.6093214300000001  0.5448484000000000   0.8615795800000000  0.6093214300000001  0.9551516000000000   0.1384204200000000  0.3906785700000000  0.4551516000000000   0.1573437200000000  0.6262367500000000  0.9625444100000000   0.8426562800000000  0.3737632500000000  0.4625444100000000   0.1573437200000000  0.3737632500000000  0.0374555900000000   0.8426562800000000  0.6262367500000000  0.5374555900000000   0.0000000000000000  0.3755466900000000  0.7500000000000000   0.0000000000000000  0.6244533100000000  0.2500000000000000   0.3485957600000000  0.4802773200000000  0.6688932100000000   0.6514042400000000  0.5197226800000000  0.1688932100000000   0.3485957600000000  0.5197226800000000  0.3311067900000000   0.6514042400000000  0.4802773200000000  0.8311067900000000   0.0188679500000000  0.1943861100000000  0.5380312500000000   0.9811320500000000  0.8056138900000001  0.0380312500000000   0.0188679500000000  0.8056138900000001  0.4619687500000000   0.9811320500000000  0.1943861100000000  0.9619687500000000   0.5113107900000000  0.8248721100000000  0.9543649600000000   0.4886892100000000  0.1751278900000000  0.4543649600000000   0.5113107900000000  0.1751278900000000  0.0456350400000000   0.4886892100000000  0.8248721100000000  0.5456350400000001   0.2507858700000000  0.0000000000000000  0.0000000000000000   0.7492141299999999  0.0000000000000000  0.5000000000000000   0.0113107900000000  0.3248721100000000  0.9543649600000000   0.9886892100000000  0.6751278900000000  0.4543649600000000   0.0113107900000000  0.6751278900000000  0.0456350400000000   0.9886892100000000  0.3248721100000000  0.5456350400000001   0.7507858700000000  0.5000000000000000  0.0000000000000000   0.2492141300000000  0.5000000000000000  0.5000000000000000   0.8779296700000000  0.0000000000000000  0.0000000000000000   0.1220703300000000  0.0000000000000000  0.5000000000000000   0.3779296700000000  0.5000000000000000  0.0000000000000000   0.6220703300000000  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