# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f9b4ed4-6387-4a89-9841-0eb396898df1/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 Li2TiSn3(PO4)6 / R3 (146) / materials id 769380](https://mdr.nims.go.jp/datasets/b9618371-1481-4fe9-85b7-4149c29b61c1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   3</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   9</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  18</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 = 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 Li Ti Sn P O   1.0     8.6582291700000003    0.0000000000000000    0.0000000000000000    -4.3291145999999996    7.4982464100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.2519583200000000 Li Ti Sn P O   6   3   9  18  72Direct   0.3333333300000000  0.6666666700000000  0.6733067600000000   0.6666666700000000  0.3333333300000000  0.8324193400000000   0.0000000000000000  0.0000000000000000  0.0066400900000000   0.3333333300000000  0.6666666700000000  0.1657526700000000   0.6666666700000000  0.3333333300000000  0.3399734200000000   0.0000000000000000  0.0000000000000000  0.4990860000000000   0.3333333300000000  0.6666666700000000  0.8091242800000000   0.0000000000000000  0.0000000000000000  0.1424576200000000   0.6666666700000000  0.3333333300000000  0.4757909500000000   0.0000000000000000  0.0000000000000000  0.8582872400000000   0.6666666700000000  0.3333333300000000  0.9740525500000000   0.6666666700000000  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0.0831852000000000   0.3689537500000000  0.0394405000000000  0.0831852000000000   0.9605595000000000  0.3295132600000000  0.0831852000000000   0.3739728500000000  0.3318826800000000  0.5823376600000000   0.9579098100000000  0.6260271500000000  0.5823376600000000   0.6681173200000000  0.0420901900000000  0.5823376600000000   0.3371534100000000  0.9643795900000000  0.4165185300000000   0.0356204100000000  0.3727738300000000  0.4165185300000000   0.6272261700000000  0.6628465900000000  0.4165185300000000   0.1931591200000000  0.9856360800000000  0.6891222500000000   0.0143639200000000  0.2075230600000000  0.6891222500000000   0.0171295100000000  0.8301510300000000  0.9208239800000000   0.7924769400000000  0.8068408800000000  0.6891222500000000   0.8561912000000000  0.4943342700000000  0.9087567400000000   0.1509040300000000  0.6715652900000000  0.8581192200000000   0.8130215100000000  0.9828704900000000  0.9208239800000000   0.6381430900000000  0.1438088000000000  0.9087567400000000   0.5056657300000000  0.3618569100000000  0.9087567400000000   0.0026480400000000  0.1981884000000000  0.8091624800000000   0.1669747400000000  0.4878173900000000  0.7489243900000000   0.8018116000000000  0.8044596400000000  0.8091624800000000   0.5206612800000000  0.8490959700000000  0.8581192200000000   0.1698489700000000  0.1869784900000000  0.9208239800000000   0.3284347100000000  0.4793387200000000  0.8581192200000000   0.8326126899999999  0.3112337900000000  0.7541659400000000   0.6887662100000000  0.5213788800000000  0.7541659400000000   0.5121826100000000  0.6791573500000000  0.7489243900000000   0.1955403600000000  0.9973519600000000  0.8091624800000000   0.4786211200000000  0.1673873100000000  0.7541659400000000   0.5319927500000000  0.8693315600000000  0.9771636500000001   0.3208426500000000  0.8330252600000000  0.7489243900000000   0.3373388300000000  0.4680072500000000  0.9771636500000001   0.1306684400000000  0.6626611700000000  0.9771636500000001   0.8598257900000000  0.3189694200000000  0.0224555800000000   0.6810305800000001  0.5408563900000001  0.0224555800000000   0.6837961800000000  0.1634843600000000  0.2541573200000000   0.4591436100000000  0.1401742100000000  0.0224555800000000   0.5228578699999999  0.8276676100000000  0.2420900800000000   0.8175706899999999  0.0048986200000000  0.1914525600000000   0.4796881800000000  0.3162038200000000  0.2541573200000000   0.3048097600000000  0.4771421300000000  0.2420900800000000   0.1723323900000000  0.6951902400000001  0.2420900800000000   0.6693147100000000  0.5315217300000000  0.1424958100000000   0.8336414100000000  0.8211507200000000  0.0822577300000000   0.4684782700000000  0.1377929800000000  0.1424958100000000   0.1873279500000000  0.1824293100000000  0.1914525600000000   0.8365156400000000  0.5203118200000000  0.2541573200000000   0.9951013800000000  0.8126720500000000  0.1914525600000000   0.4992793500000000  0.6445671300000000  0.0874992800000000   0.3554328700000000  0.8547122200000000  0.0874992800000000   0.1788492800000000  0.0124906800000000  0.0822577300000000   0.8622070200000000  0.3306852900000000  0.1424958100000000   0.1452877800000000  0.5007206500000000  0.0874992800000000   0.1986594100000000  0.2026649000000000  0.3104969900000000   0.9875093200000000  0.1663585900000000  0.0822577300000000   0.0040055000000000  0.8013405900000000  0.3104969900000000   0.7973351000000000  0.9959945000000000  0.3104969900000000   0.5264924600000001  0.6523027500000000  0.3557889200000000   0.3476972500000000  0.8741897300000000  0.3557889200000000   0.3504628500000000  0.4968176900000000  0.5874906500000000   0.1258102700000000  0.4735075400000000  0.3557889200000000   0.1895245300000000  0.1610009400000000  0.5754234100000000   0.4842373600000000  0.3382319500000000  0.5247858900000000   0.1463548500000000  0.6495371500000000  0.5874906500000000   0.9714764299999999  0.8104754700000000  0.5754234100000000   0.8389990600000000  0.0285235700000000  0.5754234100000000   0.3359813700000000  0.8648550600000000  0.4758291500000000   0.5003080700000000  0.1544840500000000  0.4155910600000000   0.1351449400000000  0.4711263100000000  0.4758291500000000   0.8539946100000000  0.5157626399999999  0.5247858900000000   0.5031823100000000  0.8536451500000000  0.5874906500000000   0.6617680500000001  0.1460053900000000  0.5247858900000000   0.1659460200000000  0.9779004600000000  0.4208326100000000   0.0220995400000000  0.1880455500000000  0.4208326100000000   0.8455159500000000  0.3458240100000000  0.4155910600000000   0.5288736900000000  0.6640186299999999  0.4758291500000000   0.8119544500000000  0.8340539800000000  0.4208326100000000   0.8653260800000000  0.5359982300000000  0.6438303200000000   0.6541759899999999  0.4996919300000000  0.4155910600000000   0.6706721700000000  0.1346739200000000  0.6438303200000000   0.4640017700000000  0.3293278300000000  0.6438303200000000vasp-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     3     3     1 0.000 0.000 0.000