# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d7e15b5d-fded-4823-8530-47dfc4bc3b7b/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 CsCa(NO2)3 / R3 (146) / materials id 757826](https://mdr.nims.go.jp/datasets/7613ef57-a330-496c-9809-e9d8e9eabab2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <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>  36</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </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 Cs Ca N O   1.0     7.7765284299999999   -0.0000000100000000    0.0000000000000000    -3.8882641900000001    6.7346711900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5456773899999998 Cs Ca N O   3   3   9  18Direct   0.0000000000000000  0.0000000000000000  0.9994322200000000   0.6666666700000000  0.3333333300000000  0.3327655500000000   0.3333333300000000  0.6666666700000000  0.6660988900000000   0.0000000000000000  0.0000000000000000  0.4679298400000000   0.6666666700000000  0.3333333300000000  0.8012631800000000   0.3333333300000000  0.6666666700000000  0.1345965100000000   0.8743710000000000  0.1602686900000000  0.6452937200000000   0.8397313100000000  0.7141022900000000  0.6452937200000000   0.2858977100000000  0.1256290000000000  0.6452937200000000   0.5410376700000000  0.4936020200000000  0.9786270500000001   0.5063979800000000  0.0474356200000000  0.9786270500000001   0.9525643800000000  0.4589623300000000  0.9786270500000001   0.2077043300000000  0.8269353600000000  0.3119603800000000   0.1730646400000000  0.3807689500000000  0.3119603800000000   0.6192310500000000  0.7922956700000000  0.3119603800000000   0.6378410999999999  0.8949498800000000  0.4192229400000000   0.2571087600000000  0.3621589000000000  0.4192229400000000   0.0056788500000000  0.2312869900000000  0.2835496300000000   0.7687130100000000  0.7743918700000000  0.2835496300000000   0.1050501200000000  0.7428912400000001  0.4192229400000000   0.2256081300000000  0.9943211500000000  0.2835496300000000   0.3045077700000000  0.2282832200000000  0.7525562700000000   0.9237754300000000  0.6954922299999999  0.7525562700000000   0.6723455199999999  0.5646203200000000  0.6168829600000000   0.4353796800000000  0.1077252100000000  0.6168829600000000   0.7717167800000000  0.0762245700000000  0.7525562700000000   0.8922747900000000  0.3276544800000000  0.6168829600000000   0.9711744400000000  0.5616165500000000  0.0858896100000000   0.5904420900000000  0.0288255600000000  0.0858896100000000   0.3390121800000000  0.8979536500000000  0.9502163000000000   0.1020463500000000  0.4410585400000000  0.9502163000000000   0.4383834500000000  0.4095579100000000  0.0858896100000000   0.5589414600000000  0.6609878200000000  0.9502163000000000vasp-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     2 0.000 0.000 0.000