# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dca20160-7f4e-437a-8087-047663955dea/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 Ti3Cu2Sn(PO4)6 / R3 (146) / materials id 776125](https://mdr.nims.go.jp/datasets/23abdd83-3891-4620-90ab-6766ca82dd15)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   6</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>   3</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 = 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 Ti Cu Sn P O   1.0     8.6200604199999997    0.0000000700000000    0.0000000000000000    -4.3100302499999996    7.4651912500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.9021178700000014 Ti Cu Sn P O   9   6   3  18  72Direct   0.6666666700000000  0.3333333300000000  0.4731048200000000   0.0000000000000000  0.0000000000000000  0.3580687000000000   0.0000000000000000  0.0000000000000000  0.6399657000000001   0.3333333300000000  0.6666666700000000  0.8064381500000000   0.6666666700000000  0.3333333300000000  0.6914020400000001   0.6666666700000000  0.3333333300000000  0.9732990300000000   0.0000000000000000  0.0000000000000000  0.1397714900000000   0.3333333300000000  0.6666666700000000  0.0247353700000000   0.3333333300000000  0.6666666700000000  0.3066323700000000   0.6666666700000000  0.3333333300000000  0.3397971200000000   0.0000000000000000  0.0000000000000000  0.4987921700000000   0.3333333300000000  0.6666666700000000  0.6731304499999999   0.6666666700000000  0.3333333300000000  0.8321255100000000   0.0000000000000000  0.0000000000000000  0.0064637800000000   0.3333333300000000  0.6666666700000000  0.1654588400000000   0.3333333300000000  0.6666666700000000  0.5263393900000000   0.0000000000000000  0.0000000000000000  0.8596727300000000   0.6666666700000000  0.3333333300000000  0.1930060600000000   0.6261401799999999  0.9579652800000000  0.4158869800000000   0.3765664300000000  0.0462383300000000  0.5829538100000000   0.6696718699999999  0.6234335700000000  0.5829538100000000   0.9537616700000000  0.3303281300000000  0.5829538100000000   0.0420347200000000  0.6681748900000000  0.4158869800000000   0.3318251100000000  0.3738598200000000  0.4158869800000000   0.2928068500000000  0.2912986100000000  0.7492203100000000   0.0432330900000000  0.3795716600000000  0.9162871500000001   0.3363385400000000  0.9567669100000000  0.9162871500000001   0.6204283400000000  0.6636614599999999  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0.4775998500000000  0.1456636500000000  0.5222888700000000   0.8182932100000000  0.9882419600000000  0.4173986200000000   0.3629522900000000  0.8605021900000001  0.5904856400000000   0.6680638000000000  0.5224001500000000  0.5222888700000000   0.3207602100000000  0.4598764300000000  0.4783797800000000   0.6386906500000000  0.1431345900000000  0.4130040300000000   0.1857668000000000  0.0202099000000000  0.5790297700000000   0.5401235700000000  0.8608837800000000  0.4783797800000000   0.8344430899999999  0.8142332000000000  0.5790297700000000   0.4975498800000000  0.6370477100000000  0.5904856400000000   0.9797901000000000  0.1655569100000000  0.5790297700000000   0.8543363500000000  0.3319362000000000  0.5222888700000000   0.3323605300000000  0.4811825200000000  0.3572396400000000   0.1394978100000000  0.5024501200000000  0.5904856400000000   0.5188174800000001  0.8511780000000000  0.3572396400000000   0.1488220000000000  0.6676394700000000  0.3572396400000000   0.5134394799999999  0.6558560700000000  0.9757546800000000   0.1424165900000000  0.4865605200000000  0.9757546800000000   0.5235320800000001  0.8288893900000001  0.7463373700000000   0.3441439300000000  0.8575834099999999  0.9757546800000000   0.8057828900000000  0.0125731200000000  0.8117131100000000   0.6784247000000000  0.1633845800000000  0.7507319500000000   0.1711106100000000  0.6946426900000000  0.7463373700000000   0.8366154200000000  0.5150401200000000  0.7507319500000000   0.1442665100000000  0.4789969800000000  0.8556222099999999   0.4849598800000000  0.3215753000000000  0.7507319500000000   0.0296189600000000  0.1938355200000000  0.9238189700000000   0.3347304700000000  0.8557334900000000  0.8556222099999999   0.9874268800000000  0.7932097600000000  0.8117131100000000   0.3053573100000000  0.4764679200000000  0.7463373700000000   0.8524334700000000  0.3535432300000000  0.9123631100000000   0.2067902400000000  0.1942171100000000  0.8117131100000000   0.5011097600000001  0.1475665300000000  0.9123631100000000   0.1642165400000000  0.9703810400000000  0.9238189700000000   0.6464567700000000  0.4988902400000000  0.9123631100000000   0.5210030200000000  0.6652695300000000  0.8556222099999999   0.9990272000000000  0.8145158500000000  0.6905729700000001   0.8061644800000000  0.8357834600000000  0.9238189700000000   0.1854841500000000  0.1845113300000000  0.6905729700000001   0.8154886700000000  0.0009728000000000  0.6905729700000001   0.1801061500000000  0.9891894000000000  0.3090880100000000   0.8090832600000000  0.8198938500000000  0.3090880100000000   0.1901987500000000  0.1622227300000000  0.0796707000000000   0.0108106000000000  0.1909167400000000  0.3090880100000000   0.4724495600000000  0.3459064500000000  0.1450464400000000   0.3450913700000000  0.4967179200000000  0.0840652900000000   0.8377772700000000  0.0279760200000000  0.0796707000000000   0.5032820800000000  0.8483734500000000  0.0840652900000000   0.8109331800000000  0.8123303100000000  0.1889555400000000   0.1516265500000000  0.6549086300000000  0.0840652900000000   0.6962856300000000  0.5271688600000000  0.2571523000000000   0.0013971300000000  0.1890668200000000  0.1889555400000000   0.6540935500000000  0.1265430900000000  0.1450464400000000   0.9720239800000000  0.8098012500000000  0.0796707000000000   0.5191001300000000  0.6868765700000000  0.2456964400000000   0.8734569100000000  0.5275504400000000  0.1450464400000000   0.1677764200000000  0.4808998700000000  0.2456964400000000   0.8308832100000000  0.3037143700000000  0.2571523000000000   0.3131234300000000  0.8322235800000000  0.2456964400000000   0.1876696900000000  0.9986028700000000  0.1889555400000000   0.6656938700000000  0.1478491800000000  0.0239063000000000   0.4728311400000000  0.1691167900000000  0.2571523000000000   0.8521508200000000  0.5178446700000000  0.0239063000000000   0.4821553300000000  0.3343061300000000  0.0239063000000000vasp-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     3     1 0.000 0.000 0.000