# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/187bf7cf-98c5-4b65-ad5a-62f887f099b7/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 Na3Sc2(PO4)3 / Cc (9) / materials id 16956](https://mdr.nims.go.jp/datasets/5114a0f7-5170-4cd7-9dd0-41b7cc7ba981)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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 Na P Sc   1.0    15.4118971699999996    0.0000000000000000    0.0111351000000000     0.0000000000000000    8.9457250699999999    0.0000000000000000    -5.0239992200000003    0.0000000000000000    7.6080592899999999 O Na P Sc  48  12  12   8Direct   0.4173749700000000  0.3602012800000000  0.2618347700000000   0.4173749700000000  0.6397987199999999  0.7618347700000000   0.5748602300000001  0.6517245700000001  0.7440857200000000   0.5748602300000001  0.3482754300000000  0.2440857200000000   0.5578836200000000  0.8170061000000000  0.0623864000000000   0.5578836200000000  0.1829939000000000  0.5623864000000001   0.4444081800000000  0.1841299000000000  0.9375205500000000   0.4444081800000000  0.8158700999999999  0.4375205500000000   0.6160462099999999  0.8662086200000000  0.3793119300000000   0.6160462099999999  0.1337913800000000  0.8793119300000000   0.3872333600000000  0.1277624100000000  0.6243378300000000   0.3872333600000000  0.8722375900000000  0.1243378300000000   0.7475086000000000  0.8209019700000000  0.2957170900000000   0.7475086000000000  0.1790980300000000  0.7957170900000000   0.2560174700000000  0.1861208400000000  0.7023140400000000   0.2560174700000000  0.8138791599999999  0.2023140400000000   0.6465166600000001  0.0607934300000000  0.2176588200000000   0.6465166600000001  0.9392065700000000  0.7176588200000000   0.3531946000000000  0.9393778900000000  0.7835621900000000   0.3531946000000000  0.0606221100000000  0.2835621900000000   0.9374522300000000  0.0533909300000000  0.0855052100000000   0.9374522300000000  0.9466090700000001  0.5855052100000000   0.0617045400000000  0.9492678800000000  0.9181382400000000   0.0617045400000000  0.0507321200000000  0.4181382400000000   0.9173749700000000  0.8602012800000001  0.2618347700000000   0.9173749700000000  0.1397987200000000  0.7618347700000000   0.0748602300000000  0.1517245700000000  0.7440857200000000   0.0748602300000000  0.8482754299999999  0.2440857200000000   0.0578836200000000  0.3170061000000000  0.0623864000000000   0.0578836200000000  0.6829939000000000  0.5623864000000001   0.9444081800000000  0.6841299000000001  0.9375205500000000   0.9444081800000000  0.3158701000000000  0.4375205500000000   0.1160462100000000  0.3662086200000000  0.3793119300000000   0.1160462100000000  0.6337913800000000  0.8793119300000000   0.8872333600000000  0.6277624100000000  0.6243378300000000   0.8872333600000000  0.3722375900000000  0.1243378300000000   0.2475086000000000  0.3209019700000000  0.2957170900000000   0.2475086000000000  0.6790980300000000  0.7957170900000000   0.7560174700000000  0.6861208400000001  0.7023140400000000   0.7560174700000000  0.3138791600000000  0.2023140400000000   0.1465166600000000  0.5607934299999999  0.2176588200000000   0.1465166600000000  0.4392065700000000  0.7176588200000000   0.8531946000000000  0.4393778900000000  0.7835621900000000   0.8531946000000000  0.5606221100000000  0.2835621900000000   0.4374522300000000  0.5533909299999999  0.0855052100000000   0.4374522300000000  0.4466090700000000  0.5855052100000000   0.5617045400000000  0.4492678800000000  0.9181382400000000   0.5617045400000000  0.5507321199999999  0.4181382400000000   0.1887612300000000  0.8530146400000000  0.5615701600000000   0.1887612300000000  0.1469853600000000  0.0615701600000000   0.4944157500000000  0.1100822200000000  0.2380683100000000   0.4944157500000000  0.8899177800000000  0.7380683100000001   0.8284571900000000  0.0747506500000000  0.3217107400000000   0.8284571900000000  0.9252493500000000  0.8217107400000000   0.6887612300000000  0.3530146400000000  0.5615701600000000   0.6887612300000000  0.6469853600000000  0.0615701600000000   0.9944157500000000  0.6100822200000000  0.2380683100000000   0.9944157500000000  0.3899177800000000  0.7380683100000001   0.3284571900000000  0.5747506499999999  0.3217107400000000   0.3284571900000000  0.4252493500000000  0.8217107400000000   0.6417081499999999  0.8898922200000000  0.2403126000000000   0.6417081499999999  0.1101077800000000  0.7403126000000000   0.3599972800000000  0.1098088100000000  0.7626328800000000   0.3599972800000000  0.8901911900000000  0.2626328800000000   0.4976559400000000  0.4549219100000000  0.2504971800000000   0.4976559400000000  0.5450780900000001  0.7504971800000000   0.1417081500000000  0.3898922200000000  0.2403126000000000   0.1417081500000000  0.6101077800000000  0.7403126000000000   0.8599972800000000  0.6098088100000000  0.7626328800000000   0.8599972800000000  0.3901911900000000  0.2626328800000000   0.9976559400000000  0.9549219100000000  0.2504971800000000   0.9976559400000000  0.0450780900000000  0.7504971800000000   0.6011828900000000  0.2530322600000000  0.0561586200000000   0.6011828900000000  0.7469677400000000  0.5561586199999999   0.4022208800000000  0.7527164100000000  0.9514766900000000   0.4022208800000000  0.2472835900000000  0.4514766900000000   0.1011828900000000  0.7530322600000000  0.0561586200000000   0.1011828900000000  0.2469677400000000  0.5561586199999999   0.9022208800000000  0.2527164100000000  0.9514766900000000   0.9022208800000000  0.7472835900000000  0.4514766900000000vasp-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