# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/86d9a912-548d-458b-a78f-c61a9ccb0bfc/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 Na3Li4Th6F31 / P3c1 (158) / materials id 558769](https://mdr.nims.go.jp/datasets/06cd939b-69ba-4fbe-b985-f744b18c95bb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  12</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  62</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li Th F   1.0     9.8188224599999998    0.0000000000000000    0.0000000000000000    -4.9094112399999998    8.5033496900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2453650300000003 Na Li Th F   6   8  12  62Direct   0.0000000000000000  0.0000000000000000  0.2404850500000000   0.6666666700000000  0.3333333300000000  0.8750115400000000   0.0000000000000000  0.0000000000000000  0.7404850500000000   0.3333333300000000  0.6666666700000000  0.0473572300000000   0.3333333300000000  0.6666666700000000  0.5473572300000000   0.6666666700000000  0.3333333300000000  0.3750115400000000   0.9052691400000000  0.6190386700000000  0.6872157600000000   0.3809613300000000  0.0947308600000000  0.1872157600000000   0.6666666700000000  0.3333333300000000  0.6387168500000000   0.6666666700000000  0.3333333300000000  0.1387168500000000   0.7137695500000000  0.0947308600000000  0.6872157600000000   0.7137695500000000  0.6190386700000000  0.1872157600000000   0.3809613300000000  0.2862304500000000  0.6872157600000000   0.9052691400000000  0.2862304500000000  0.1872157600000000   0.5801640299999999  0.9219138400000000  0.2935235900000000   0.2713030300000000  0.0172419200000000  0.4995274700000000   0.0780861600000000  0.6582502000000000  0.2935235900000000   0.3417498000000000  0.9219138400000000  0.7935235899999999   0.7459388800000000  0.7286969700000000  0.4995274700000000   0.5801640299999999  0.6582502000000000  0.7935235899999999   0.9827580800000000  0.7286969700000000  0.9995274700000000   0.3417498000000000  0.4198359700000000  0.2935235900000000   0.7459388800000000  0.0172419200000000  0.9995274700000000   0.9827580800000000  0.2540611200000000  0.4995274700000000   0.0780861600000000  0.4198359700000000  0.7935235899999999   0.2713030300000000  0.2540611200000000  0.9995274700000000   0.4803306500000000  0.4558037600000000  0.9170531200000001   0.8309705600000000  0.8438132200000000  0.0473034100000000   0.1099054000000000  0.6453529900000000  0.1153841300000000   0.9503117400000000  0.1932959900000000  0.6881601800000000   0.5611272199999999  0.1470497100000000  0.7349055400000000   0.1561867800000000  0.9871573400000000  0.0473034100000000   0.1099054000000000  0.4645524000000000  0.6153841300000000   0.8067040100000000  0.0496882600000000  0.1881601800000000   0.8531592800000000  0.6376317400000000  0.3749272000000000   0.0841689600000000  0.2019673100000000  0.3532177500000000   0.9503117400000000  0.7570157600000000  0.1881601800000000   0.7980326900000000  0.8822016500000001  0.3532177500000000   0.3546470100000000  0.4645524000000000  0.1153841300000000   0.3623682600000000  0.2155275400000000  0.3749272000000000   0.7844724600000000  0.6376317400000000  0.8749272000000000   0.4687282100000000  0.2255271800000000  0.0666542200000000   0.5611272199999999  0.4140775100000000  0.2349055400000000   0.9754731100000000  0.5196693500000000  0.9170531200000001   0.5496652000000000  0.7537816700000000  0.9487535000000000   0.2462183300000000  0.7958835300000000  0.9487535000000000   0.0841689600000000  0.8822016500000001  0.8532177500000000   0.3158786700000000  0.4268515700000000  0.7380197200000000   0.7844724600000000  0.1468407200000000  0.3749272000000000   0.2462183300000000  0.4503348000000000  0.4487535000000000   0.1177983500000000  0.2019673100000000  0.8532177500000000   0.4687282100000000  0.2432010400000000  0.5666542200000000   0.2429842400000000  0.0496882600000000  0.6881601800000000   0.5731484300000000  0.8890271000000000  0.7380197200000000   0.7744728200000000  0.5312717900000000  0.5666542200000000   0.7567989600000000  0.2255271800000000  0.5666542200000000   0.8531592800000000  0.2155275400000000  0.8749272000000000   0.9754731100000000  0.4558037600000000  0.4170531200000000   0.3546470100000000  0.8900946000000000  0.6153841300000000   0.5441962400000000  0.5196693500000000  0.4170531200000000   0.7567989600000000  0.5312717900000000  0.0666542200000000   0.5354476000000000  0.8900946000000000  0.1153841300000000   0.0128426600000000  0.1690294400000000  0.0473034100000000   0.3158786700000000  0.8890271000000000  0.2380197200000000   0.1109729000000000  0.6841213300000000  0.7380197200000000   0.5441962400000000  0.0245268900000000  0.9170531200000001   0.4803306500000000  0.0245268900000000  0.4170531200000000   0.2041164700000000  0.4503348000000000  0.9487535000000000   0.0128426600000000  0.8438132200000000  0.5473034100000000   0.8067040100000000  0.7570157600000000  0.6881601800000000   0.1177983500000000  0.9158310400000000  0.3532177500000000   0.2041164700000000  0.7537816700000000  0.4487535000000000   0.7744728200000000  0.2432010400000000  0.0666542200000000   0.1109729000000000  0.4268515700000000  0.2380197200000000   0.3333333300000000  0.6666666700000000  0.3052925000000000   0.5496652000000000  0.7958835300000000  0.4487535000000000   0.7980326900000000  0.9158310400000000  0.8532177500000000   0.5731484300000000  0.6841213300000000  0.2380197200000000   0.2429842400000000  0.1932959900000000  0.1881601800000000   0.8529502900000000  0.4388727800000000  0.2349055400000000   0.5859224900000000  0.1470497100000000  0.2349055400000000   0.5859224900000000  0.4388727800000000  0.7349055400000000   0.5354476000000000  0.6453529900000000  0.6153841300000000   0.8529502900000000  0.4140775100000000  0.7349055400000000   0.3333333300000000  0.6666666700000000  0.8052925000000000   0.8309705600000000  0.9871573400000000  0.5473034100000000   0.3623682600000000  0.1468407200000000  0.8749272000000000   0.1561867800000000  0.1690294400000000  0.5473034100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     1 0.000 0.000 0.000