# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/72e77393-6276-4de7-ac62-a6dff17863ab/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 NaPO3 / Pnma (62) / materials id 555118](https://mdr.nims.go.jp/datasets/c9d94c74-c4d6-41a2-b499-c3a17c69804e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  72</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 Na P O   1.0     7.7111443599999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9392949200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2590743100000008 Na P O  12  12  36Direct   0.8164642000000000  0.0042893900000000  0.4266559800000000   0.0358198100000000  0.7500000000000000  0.2218692900000000   0.4641801900000000  0.2500000000000000  0.7218692900000000   0.3164642000000000  0.4957106100000000  0.0733440200000000   0.1835358000000000  0.5042893899999998  0.5733440200000000   0.6835358000000000  0.5042893899999998  0.9266559800000000   0.9641801900000000  0.2500000000000000  0.7781307100000000   0.3164642000000000  0.0042893900000000  0.0733440200000000   0.1835358000000000  0.9957106100000001  0.5733440200000000   0.6835358000000000  0.9957106100000001  0.9266559800000000   0.5358198100000000  0.7500000000000000  0.2781307100000000   0.8164642000000000  0.4957106100000000  0.4266559800000000   0.7530148900000000  0.9328293100000000  0.6711970000000000   0.0216701200000000  0.7500000000000000  0.9616518100000000   0.5216701200000000  0.7500000000000000  0.5383481900000000   0.2530148900000000  0.5671706900000000  0.8288030000000000   0.4783298800000000  0.2500000000000000  0.4616518100000000   0.2469851100000000  0.4328293100000000  0.3288030000000000   0.2469851100000000  0.0671706900000000  0.3288030000000000   0.7469851100000000  0.0671706900000000  0.1711970000000000   0.7530148900000000  0.5671706900000000  0.6711970000000000   0.7469851100000000  0.4328293100000000  0.1711970000000000   0.9783298800000000  0.2500000000000000  0.0383481900000000   0.2530148900000000  0.9328293100000000  0.8288030000000000   0.1383511600000000  0.7500000000000000  0.0524402000000000   0.3616488400000000  0.2500000000000000  0.5524401999999999   0.5706298000000001  0.5916210300000000  0.6107088300000000   0.5706298000000001  0.9083789700000000  0.6107088300000000   0.7809864100000000  0.9409176400000000  0.2527251400000000   0.0706298000000000  0.9083789700000000  0.8892911700000000   0.7809864100000000  0.5590823600000000  0.2527251400000000   0.6383511600000000  0.7500000000000000  0.4475598000000000   0.4293702000000000  0.0916210300000000  0.3892911700000000   0.7190135900000000  0.0590823600000000  0.7527251400000000   0.9293702000000000  0.4083789700000000  0.1107088300000000   0.8297571800000000  0.7500000000000000  0.9735120500000000   0.6042176500000001  0.0378897500000000  0.0975517400000000   0.7278182399999999  0.2500000000000000  0.2250762700000000   0.4293702000000000  0.4083789700000000  0.3892911700000000   0.1702428200000000  0.2500000000000000  0.0264879500000000   0.2190135900000000  0.4409176400000000  0.7472748600000000   0.6702428200000000  0.2500000000000000  0.4735120500000000   0.2809864100000000  0.5590823600000000  0.2472748600000000   0.8616488400000000  0.2500000000000000  0.9475598000000000   0.7190135900000000  0.4409176400000000  0.7527251400000000   0.1042176500000000  0.0378897500000000  0.4024482600000000   0.7721817600000001  0.7500000000000000  0.7250762700000000   0.8957823499999999  0.9621102499999999  0.5975517400000000   0.2190135900000000  0.0590823600000000  0.7472748600000000   0.2809864100000000  0.9409176400000000  0.2472748600000000   0.9293702000000000  0.0916210300000000  0.1107088300000000   0.2721817600000000  0.7500000000000000  0.7749237300000000   0.6042176500000001  0.4621102500000000  0.0975517400000000   0.3297571800000000  0.7500000000000000  0.5264879499999999   0.8957823499999999  0.5378897500000002  0.5975517400000000   0.1042176500000000  0.4621102500000000  0.4024482600000000   0.0706298000000000  0.5916210300000000  0.8892911700000000   0.3957823500000000  0.9621102499999999  0.9024482600000000   0.2278182400000000  0.2500000000000000  0.2749237300000000   0.3957823500000000  0.5378897500000002  0.9024482600000000vasp-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     1 0.000 0.000 0.000