# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8774d6be-3b55-4f19-ab62-3eda77d548b5/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 K6Sn2Se7 / P2_1/c (14) / materials id 29386](https://mdr.nims.go.jp/datasets/802d66d1-c357-4d8a-8f7f-c6c5319f2bc5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  56</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 313.407900     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 K Se Sn   1.0    17.0319711100000006    0.0000000000000000   -0.0003365000000000     0.0000000000000000   12.3191715899999998    0.0000000000000000    -4.3353950399999999    0.0000000000000000   19.2094751300000013 K Se Sn  48  56  16Direct   0.8503013699999999  0.0497431000000000  0.6849593800000000   0.1496986300000000  0.5497430999999999  0.8150406200000000   0.1496986300000000  0.9502569000000000  0.3150406200000000   0.8503013699999999  0.4502569000000000  0.1849593800000000   0.3766580400000000  0.1147554800000000  0.9468106700000000   0.6233419600000000  0.6147554800000000  0.5531893299999999   0.6233419600000000  0.8852445200000000  0.0531893300000000   0.3766580400000000  0.3852445200000000  0.4468106700000000   0.7559954600000001  0.8399064199999999  0.2586252100000000   0.2440045400000000  0.3399064200000000  0.2413747900000000   0.2440045400000000  0.1600935800000000  0.7413747900000001   0.7559954600000001  0.6600935800000001  0.7586252099999999   0.6915344800000001  0.3267743700000000  0.5212232500000000   0.3084655200000000  0.8267743700000000  0.9787767500000000   0.3084655200000000  0.6732256300000000  0.4787767500000000   0.6915344800000001  0.1732256300000000  0.0212232500000000   0.8745862900000000  0.0774986900000000  0.1691005300000000   0.1254137100000000  0.5774986900000000  0.3308994700000000   0.1254137100000000  0.9225013100000000  0.8308994700000000   0.8745862900000000  0.4225013100000000  0.6691005300000000   0.8585366000000000  0.0592672700000000  0.4208690800000000   0.1414634000000000  0.5592672700000000  0.0791309200000000   0.1414634000000000  0.9407327300000000  0.5791309200000000   0.8585366000000000  0.4407327300000000  0.9208690800000000   0.5099385000000001  0.2211114700000000  0.1279404000000000   0.4900615000000000  0.7211114700000000  0.3720596000000000   0.4900615000000000  0.7788885300000000  0.8720596000000000   0.5099385000000001  0.2788885300000000  0.6279404000000000   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0.4898417400000000   0.9400699000000000  0.6657516400000000  0.0101582600000000   0.9400699000000000  0.8342483600000000  0.5101582600000000   0.0599301000000000  0.3342483600000000  0.9898417400000000   0.4293386700000000  0.2404723400000000  0.2617537200000000   0.5706613300000001  0.7404723400000000  0.2382462800000000   0.5706613300000001  0.7595276600000000  0.7382462800000000   0.4293386700000000  0.2595276600000000  0.7617537200000000   0.6796683299999999  0.0717425200000000  0.1776452200000000   0.3203316700000000  0.5717425199999999  0.3223547800000000   0.3203316700000000  0.9282574800000000  0.8223547800000000   0.6796683299999999  0.4282574800000000  0.6776452200000000   0.6526728900000001  0.4066557300000000  0.1988135100000000   0.3473271100000000  0.9066557300000000  0.3011864900000000   0.3473271100000000  0.5933442700000000  0.8011864900000000   0.6526728900000001  0.0933442700000000  0.6988135100000000   0.0534510900000000  0.0633197700000000  0.6921139300000000   0.9465489100000000  0.5633197700000000  0.8078860700000000   0.9465489100000000  0.9366802300000000  0.3078860700000000   0.0534510900000000  0.4366802300000000  0.1921139300000000   0.5595315199999999  0.4698879600000000  0.4018682700000000   0.4404684800000000  0.9698879600000000  0.0981317300000000   0.4404684800000000  0.5301120400000000  0.5981317300000000   0.5595315199999999  0.0301120400000000  0.9018682700000000   0.8629981500000000  0.2574899800000000  0.3018226400000000   0.1370018500000000  0.7574899800000000  0.1981773600000000   0.1370018500000000  0.7425100200000000  0.6981773600000001   0.8629981500000000  0.2425100200000000  0.8018226400000000   0.0733782500000000  0.3923815000000000  0.6594171000000000   0.9266217500000000  0.8923814999999999  0.8405829000000000   0.9266217500000000  0.6076185000000001  0.3405829000000000   0.0733782500000000  0.1076185000000000  0.1594171000000000   0.7685321500000000  0.8108700600000001  0.6204179400000001   0.2314678500000000  0.3108700600000000  0.8795820599999999   0.2314678500000000  0.1891299400000000  0.3795820600000000   0.7685321500000000  0.6891299399999999  0.1204179400000000   0.8176467400000000  0.5407750700000000  0.5166461900000000   0.1823532600000000  0.0407750700000000  0.9833538100000000   0.1823532600000000  0.4592249300000000  0.4833538100000000   0.8176467400000000  0.9592249300000000  0.0166461900000000   0.6957937800000000  0.8075090700000001  0.4061713700000000   0.3042062200000000  0.3075090700000000  0.0938286300000000   0.3042062200000000  0.1924909300000000  0.5938286300000000   0.6957937800000000  0.6924909299999999  0.9061713700000000   0.7142406800000001  0.2357675700000000  0.2552598800000000   0.2857593200000000  0.7357675699999999  0.2447401200000000   0.2857593200000000  0.7642324300000000  0.7447401200000000   0.7142406800000001  0.2642324300000000  0.7552598800000000   0.5338657300000000  0.2729526500000000  0.3702206200000000   0.4661342700000000  0.7729526500000000  0.1297793800000000   0.4661342700000000  0.7270473500000000  0.6297793800000000   0.5338657300000000  0.2270473500000000  0.8702206200000000   0.0171239400000000  0.2155775100000000  0.6061429700000001   0.9828760600000001  0.7155775100000000  0.8938570299999999   0.9828760600000001  0.7844224900000000  0.3938570300000000   0.0171239400000000  0.2844224900000000  0.1061429700000000   0.1990322600000000  0.2566986000000000  0.4914264400000000   0.8009677400000000  0.7566986000000000  0.0085735600000000   0.8009677400000000  0.7433014000000000  0.5085735600000000   0.1990322600000000  0.2433014000000000  0.9914264400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     1     2     1 0.000 0.000 0.000