# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d915a89-3fa0-4fa2-9e2b-9af5dfdd381b/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 Cs3Sm(PS4)2 / P2_1/c (14) / materials id 572833](https://mdr.nims.go.jp/datasets/9ca5cb57-26cd-4904-9025-8a3c124b23f1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 Sm P S   1.0    15.2012537900000009    0.0000000000000000   -0.0150752600000000     0.0000000000000000    6.8674452600000002    0.0000000000000000   -12.5998192699999993    0.0000000000000000   15.1688786600000007 Cs Sm P S  12   4   8  32Direct   0.8443229700000000  0.2627645900000000  0.1191693800000000   0.9329075099999999  0.2591472100000000  0.3846737700000000   0.0670924900000000  0.7591472100000000  0.1153262300000000   0.1556770300000000  0.7627645900000000  0.3808306200000000   0.5833703500000000  0.7563066400000000  0.9746929200000000   0.0670924900000000  0.7408527899999999  0.6153262300000000   0.4166296500000000  0.2436933600000000  0.0253070800000000   0.8443229700000000  0.2372354100000000  0.6191693800000000   0.4166296500000000  0.2563066400000000  0.5253070799999999   0.5833703500000000  0.7436933600000000  0.4746929200000000   0.9329075099999999  0.2408527900000000  0.8846737700000000   0.1556770300000000  0.7372354100000000  0.8808306200000000   0.3513878900000000  0.2353501200000000  0.2293380100000000   0.6486121100000000  0.7353501200000000  0.2706619900000000   0.3513878900000000  0.2646498800000000  0.7293380100000000   0.6486121100000000  0.7646498800000000  0.7706619900000000   0.1930788600000000  0.2604422700000000  0.2774985300000000   0.3468987800000000  0.7218838700000000  0.6292218300000000   0.1930788600000000  0.2395577300000000  0.7774985300000000   0.6531012199999999  0.2781161300000000  0.3707781700000000   0.8069211400000000  0.7604422700000000  0.2225014700000000   0.6531012199999999  0.2218838700000000  0.8707781700000000   0.8069211400000000  0.7395577300000000  0.7225014700000000   0.3468987800000000  0.7781161300000000  0.1292218300000000   0.2984495400000000  0.0033620300000000  0.8163276100000000   0.4444769600000000  0.7508675800000000  0.5919122500000000   0.2394779700000000  0.4864374500000000  0.5706874800000000   0.4590071900000000  0.6536891700000000  0.7614702300000000   0.7015504600000000  0.5033620300000000  0.6836723900000000   0.8889409600000000  0.7337666000000000  0.6733258600000001   0.7605220300000000  0.5135625500000001  0.4293125200000000   0.7064929700000000  0.9856780500000000  0.6819246700000000   0.9041439600000000  0.7433740900000000  0.8570283300000000   0.2509916500000000  0.5329364700000000  0.0960212500000000   0.7605220300000000  0.9864374500000000  0.9293125200000000   0.7064929700000000  0.5143219500000000  0.1819246700000000   0.2984495400000000  0.4966379700000000  0.3163276100000000   0.7490083500000000  0.4670635300000000  0.9039787500000001   0.1110590400000000  0.2662334000000000  0.3266741400000000   0.5409928100000000  0.3463108300000000  0.2385297700000000   0.2935070300000000  0.0143219500000000  0.3180753300000000   0.2935070300000000  0.4856780500000000  0.8180753300000000   0.5409928100000000  0.1536891700000000  0.7385297700000000   0.2509916500000000  0.9670635300000000  0.5960212499999999   0.7490083500000000  0.0329364700000000  0.4039787500000000   0.4590071900000000  0.8463108300000000  0.2614702300000000   0.5555230400000000  0.2508675800000000  0.9080877500000000   0.1110590400000000  0.2337666000000000  0.8266741399999999   0.4444769600000000  0.7491324200000000  0.0919122500000000   0.9041439600000000  0.7566259100000000  0.3570283300000000   0.7015504600000000  0.9966379700000000  0.1836723900000000   0.0958560400000000  0.2433740900000000  0.6429716700000000   0.2394779700000000  0.0135625500000000  0.0706874800000000   0.8889409600000000  0.7662334000000000  0.1733258600000000   0.0958560400000000  0.2566259100000000  0.1429716700000000   0.5555230400000000  0.2491324200000000  0.4080877500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3     1 0.000 0.000 0.000