# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/70dfa357-e9de-4eb8-8b8f-80ad8af0e83d/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 Sr2SnSe5 / P2_12_12 (18) / materials id 568525](https://mdr.nims.go.jp/datasets/5fa5edea-c0f4-452f-8910-5805d01de309)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>    <rc><c>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Sr Sn Se   1.0    12.0405268900000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.3758909499999987    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5384726200000003 Sr Sn Se  16   8  40Direct   0.2527267800000000  0.4303574200000000  0.2412695000000000   0.6163791900000000  0.8218316999999999  0.2565398400000000   0.3813341300000000  0.1789132900000000  0.7593885900000000   0.1163791900000000  0.6781683000000001  0.7434601599999999   0.1186658700000000  0.6789132900000000  0.2406114100000000   0.6186658700000001  0.8210867100000000  0.7593885900000000   0.8836208100000000  0.3218317000000000  0.7434601599999999   0.7482784800000000  0.5699199500000001  0.7375718000000000   0.7527267800000000  0.0696425800000000  0.7587305000000000   0.7472732200000001  0.5696425800000000  0.2412695000000000   0.2472732200000000  0.9303574200000000  0.7587305000000000   0.7517215200000000  0.0699199500000000  0.2624282000000000   0.2517215200000000  0.4300800500000000  0.7375718000000000   0.3836208100000000  0.1781683000000000  0.2565398400000000   0.2482784800000000  0.9300800500000000  0.2624282000000000   0.8813341299999999  0.3210867100000000  0.2406114100000000   0.0888828100000000  0.1723236600000000  0.0166490600000000   0.4111171900000000  0.6723236600000000  0.9833509400000000   0.0527948000000000  0.1060475000000000  0.4967301700000000   0.5527948000000000  0.3939525000000000  0.5032698300000000   0.5888828100000000  0.3276763400000000  0.9833509400000000   0.9472052000000000  0.8939525000000000  0.4967301700000000   0.4472052000000000  0.6060475000000001  0.5032698300000000   0.9111171900000000  0.8276763400000000  0.0166490600000000   0.8734135400000000  0.7613046500000000  0.2869620100000000   0.9382027600000000  0.6100707599999999  0.9843291400000000   0.5617972400000000  0.1100707600000000  0.0156708600000000   0.7398013999999999  0.9276487900000000  0.5145781699999998   0.3657279800000000  0.3177987100000000  0.4944059800000000   0.2482410200000000  0.0698685400000000  0.0137315700000000   0.2517589800000000  0.5698685400000000  0.9862684300000000   0.1265864600000000  0.2386953500000000  0.2869620100000000   0.6298969700000000  0.2494153300000000  0.2342794100000000   0.7601986000000001  0.4276487900000000  0.4854218300000000   0.0000000000000000  0.5000000000000000  0.6592520500000000   0.0574262500000000  0.3888801700000000  0.4850671100000000   0.0000000000000000  0.5000000000000000  0.1629079600000000   0.0617972400000000  0.3899292400000000  0.9843291400000000   0.6235502900000001  0.6748725700000000  0.9938361100000001   0.5000000000000000  0.0000000000000000  0.8370920400000000   0.5000000000000000  0.5000000000000000  0.2730073300000000   0.1235502900000000  0.8251274300000000  0.0061638900000000   0.4425737500000000  0.8888801700000000  0.5149328900000000   0.3764497100000000  0.3251274300000000  0.9938361100000001   0.6342720200000000  0.6822012900000001  0.4944059800000000   0.5000000000000000  0.5000000000000000  0.7275723800000000   0.5574262500000000  0.1111198300000000  0.5149328900000000   0.8657279800000000  0.1822012900000000  0.5055940200000000   0.1342720200000000  0.8177987100000000  0.5055940200000000   0.2398014000000000  0.5723512100000000  0.4854218300000000   0.9425737500000000  0.6111198300000000  0.4850671100000000   0.4382027600000000  0.8899292400000000  0.0156708600000000   0.7517589800000000  0.9301314600000000  0.0137315700000000   0.8764497100000000  0.1748725700000000  0.0061638900000000   0.5000000000000000  0.0000000000000000  0.3407479500000000   0.1298969700000000  0.2505846700000000  0.7657205900000000   0.2601986000000000  0.0723512100000000  0.5145781699999998   0.0000000000000000  0.0000000000000000  0.7269926700000000   0.3734135400000000  0.7386953500000000  0.7130379900000000   0.8701030300000000  0.7494153299999999  0.7657205900000000   0.6265864600000000  0.2613046500000000  0.7130379900000000   0.7482410200000000  0.4301314600000000  0.9862684300000000   0.3701030300000000  0.7505846700000001  0.2342794100000000   0.0000000000000000  0.0000000000000000  0.2724276200000000vasp-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     2     1     2 0.000 0.000 0.000