# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1579104b-bbe2-47e8-859e-369db3ff5dfa/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 Na3AlP3NO9 / P2_13 (198) / materials id 6860](https://mdr.nims.go.jp/datasets/692c8108-5aa7-4898-89ba-be6278272530)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 N O Na Al P   1.0     9.3107449300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3107449300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3107449300000003 N O Na Al P   4  36  12   4  12Direct   0.9422343399999999  0.5577656600000001  0.4422343400000000   0.5577656600000001  0.4422343400000000  0.9422343399999999   0.4422343400000000  0.9422343399999999  0.5577656600000001   0.0577656600000000  0.0577656600000000  0.0577656600000000   0.3499261100000000  0.7519106100000000  0.3791371400000000   0.5876810700000000  0.6990914800000000  0.0596644100000000   0.9123189300000000  0.3009085200000000  0.5596644100000000   0.6990914800000000  0.0596644100000000  0.5876810700000000   0.5596644100000000  0.9123189300000000  0.3009085200000000   0.0596644100000000  0.5876810700000000  0.6990914800000000   0.8009085200000000  0.9403355900000000  0.0876810700000000   0.9403355900000000  0.0876810700000000  0.8009085200000000   0.2519106100000000  0.1208628600000000  0.6500738900000000   0.6500738900000000  0.2519106100000000  0.1208628600000000   0.1208628600000000  0.6500738900000000  0.2519106100000000   0.3791371400000000  0.3499261100000000  0.7519106100000000   0.1500738900000000  0.2480893900000000  0.8791371400000000   0.3009085200000000  0.5596644100000000  0.9123189300000000   0.8499261100000000  0.7480893900000001  0.6208628600000000   0.0876810700000000  0.8009085200000000  0.9403355900000000   0.6208628600000000  0.8499261100000000  0.7480893900000001   0.7519106100000000  0.3791371400000000  0.3499261100000000   0.7480893900000001  0.6208628600000000  0.8499261100000000   0.2480893900000000  0.8791371400000000  0.1500738900000000   0.2180015300000000  0.0148221000000000  0.4052628600000000   0.4052628600000000  0.2180015300000000  0.0148221000000000   0.0148221000000000  0.4052628600000000  0.2180015300000000   0.4851779000000000  0.5947371400000000  0.7180015300000000   0.9052628600000000  0.2819984700000000  0.9851779000000001   0.9851779000000001  0.9052628600000000  0.2819984700000000   0.0947371400000000  0.7819984700000000  0.5148220999999999   0.5947371400000000  0.7180015300000000  0.4851779000000000   0.5148220999999999  0.0947371400000000  0.7819984700000000   0.7180015300000000  0.4851779000000000  0.5947371400000000   0.7819984700000000  0.5148220999999999  0.0947371400000000   0.2819984700000000  0.9851779000000001  0.9052628600000000   0.4123189300000000  0.1990914800000000  0.4403355900000000   0.4403355900000000  0.4123189300000000  0.1990914800000000   0.1990914800000000  0.4403355900000000  0.4123189300000000   0.8791371400000000  0.1500738900000000  0.2480893900000000   0.9504862200000000  0.0495137800000000  0.5495137800000001   0.7604304000000000  0.7395696000000000  0.2604304000000000   0.7395696000000000  0.2604304000000000  0.7604304000000000   0.2604304000000000  0.7604304000000000  0.7395696000000000   0.2395696000000000  0.2395696000000000  0.2395696000000000   0.1416100600000000  0.3583899400000000  0.6416100600000000   0.3583899400000000  0.6416100600000000  0.1416100600000000   0.6416100600000000  0.1416100600000000  0.3583899400000000   0.4504862200000000  0.4504862200000000  0.4504862200000000   0.8583899400000000  0.8583899400000000  0.8583899400000000   0.0495137800000000  0.5495137800000001  0.9504862200000000   0.5495137800000001  0.9504862200000000  0.0495137800000000   0.3317881500000000  0.1682118500000000  0.8317881499999999   0.1682118500000000  0.8317881499999999  0.3317881500000000   0.8317881499999999  0.3317881500000000  0.1682118500000000   0.6682118500000001  0.6682118500000001  0.6682118500000001   0.1714795500000000  0.9209392000000000  0.0101133000000000   0.0101133000000000  0.1714795500000000  0.9209392000000000   0.9209392000000000  0.0101133000000000  0.1714795500000000   0.9898867000000000  0.6714795499999999  0.5790607999999999   0.4898867000000000  0.8285204500000000  0.4209392000000000   0.5790607999999999  0.9898867000000000  0.6714795499999999   0.8285204500000000  0.4209392000000000  0.4898867000000000   0.6714795499999999  0.5790607999999999  0.9898867000000000   0.4209392000000000  0.4898867000000000  0.8285204500000000   0.0790608000000000  0.5101133000000000  0.3285204500000000   0.5101133000000000  0.3285204500000000  0.0790608000000000   0.3285204500000000  0.0790608000000000  0.5101133000000000vasp-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