# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ca9aa43-3131-440c-a856-515a58169873/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 CaSi2(NO)2 / P2_1 (4) / materials id 556884](https://mdr.nims.go.jp/datasets/ba438187-538f-4efa-a4a6-4edeade30c6a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</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 Ca Si N O   1.0     7.3269034399999997    0.0000000000000000   -0.0023427900000000     0.0000000000000000   13.6218351099999992    0.0000000000000000    -2.1657425199999998    0.0000000000000000   10.2414223500000006 Ca Si N O  12  24  24  24Direct   0.2547510500000000  0.1297219700000000  0.6433955400000000   0.7452489500000000  0.6297219700000001  0.3566044600000000   0.0817374600000000  0.0640214900000000  0.9465326400000000   0.5887414399999999  0.5749245599999999  0.6998854999999999   0.5888954800000000  0.1217826100000000  0.9490086400000000   0.9182625400000000  0.5640214900000000  0.0534673600000000   0.9190849600000000  0.1327014900000000  0.3069293700000000   0.4112585600000000  0.0749245600000000  0.3001145000000000   0.7430626000000000  0.0668907900000000  0.6159551400000001   0.4111045200000000  0.6217826100000000  0.0509913600000000   0.2569374000000000  0.5668907900000000  0.3840448600000000   0.0809150400000000  0.6327014900000000  0.6930706300000000   0.3748184300000000  0.9045789000000000  0.0781834800000000   0.3804710400000000  0.9007512700000000  0.5815221300000000   0.9532634700000000  0.2930054500000000  0.5624771100000000   0.2906804000000000  0.4061318500000000  0.6994373899999999   0.9541867600000000  0.4023729300000000  0.3091416200000000   0.3784386400000000  0.7952784100000000  0.3274489900000000   0.9549093000000000  0.2886658600000000  0.0559581700000000   0.6215613600000001  0.2952784100000000  0.6725510100000001   0.7109599200000001  0.8962345500000000  0.8028908200000000   0.9544051300000000  0.4085498100000000  0.8097183900000000   0.2892448100000000  0.2948182200000000  0.9438461500000001   0.0458132400000000  0.9023729300000000  0.6908583800000000   0.0467365300000000  0.7930054500000000  0.4375228900000000   0.7107551900000000  0.7948182200000000  0.0561538500000000   0.2890400800000000  0.3962345500000000  0.1971091800000000   0.0455948700000000  0.9085498100000000  0.1902816100000000   0.3763030800000000  0.7905070800000000  0.8322594100000000   0.7098605600000000  0.7944518000000000  0.5472112700000000   0.6251815700000001  0.4045789000000000  0.9218165200000000   0.7093195999999999  0.9061318500000000  0.3005626100000000   0.6195289600000000  0.4007512700000000  0.4184778700000000   0.2901394400000000  0.2944518000000000  0.4527887300000000   0.6236969200000000  0.2905070800000000  0.1677405900000000   0.0450907000000000  0.7886658600000001  0.9440418300000000   0.8571139100000000  0.3217538300000000  0.6936595200000000   0.1948395200000000  0.3055510900000000  0.0840532900000000   0.8632867900000000  0.3153068000000000  0.1924214700000000   0.4761276800000000  0.8742753500000000  0.7446512900000000   0.5238723199999999  0.3742753500000000  0.2553487100000000   0.1367132100000000  0.8153068000000000  0.8075785300000000   0.1358874300000000  0.8807983300000000  0.0540270400000000   0.5251087300000000  0.3153027800000000  0.5085206000000000   0.1952603500000000  0.3838591300000000  0.3389192800000000   0.8641125700000000  0.3807983300000000  0.9459729600000000   0.1428860900000000  0.8217538300000000  0.3063404800000000   0.8051604800000001  0.8055510900000000  0.9159467100000001   0.8052121400000000  0.8117158500000000  0.4078144300000000   0.1947878600000000  0.3117158500000000  0.5921855700000000   0.4748912700000000  0.8153027800000000  0.4914794000000000   0.5279764800000000  0.3140871200000000  0.0032966900000000   0.8047396500000000  0.8838591300000000  0.6610807200000000   0.1945950400000000  0.3907903800000000  0.8375970800000000   0.4720235200000000  0.8140871199999999  0.9967033100000000   0.4710902500000000  0.8867772100000000  0.2432918000000000   0.8562000100000000  0.3744812800000000  0.4400601200000000   0.1437999900000000  0.8744812800000000  0.5599398799999999   0.8054049599999999  0.8907903800000000  0.1624029200000000   0.5289097500000000  0.3867772100000000  0.7567082000000001   0.5725886400000000  0.5134584000000000  0.4518371200000000   0.9205074500000000  0.5173433700000001  0.2700709200000000   0.7345499700000000  0.0126937000000000  0.3714636900000000   0.2420591700000000  0.5080136100000000  0.1481764600000000   0.2635233200000000  0.1869994300000000  0.8758307000000000   0.2654500300000000  0.5126937000000000  0.6285363100000000   0.6026065300000000  0.5176327600000000  0.9611988600000000   0.8975844600000000  0.5217775300000000  0.7730864700000000   0.7579408300000000  0.0080136100000000  0.8518235400000000   0.1055407900000000  0.6774491899999999  0.9858882300000000   0.3973934700000000  0.0176327600000000  0.0388011400000000   0.8944592099999999  0.1774491900000000  0.0141117700000000   0.4274113600000000  0.0134584000000000  0.5481628800000000   0.6030057300000000  0.1755027600000000  0.1998725500000000   0.7364766800000000  0.6869994300000000  0.1241693000000000   0.0794925500000000  0.0173433700000000  0.7299290800000000   0.2403365700000000  0.1835947300000000  0.4020454200000000   0.5739670299999999  0.1843664600000000  0.7132183000000001   0.7596634300000000  0.6835947300000000  0.5979545800000000   0.3969942700000000  0.6755027600000000  0.8001274500000000   0.1024155400000000  0.0217775300000000  0.2269135300000000   0.4260329700000000  0.6843664600000000  0.2867817000000000   0.0778310300000000  0.6768798700000001  0.4730703300000000   0.9221689700000000  0.1768798700000000  0.5269296700000000vasp-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     1     2 0.000 0.000 0.000