# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/03d85b74-5bf0-429e-bfc4-ae006e8f35cf/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 Pr5C2Br9 / P2_1/c (14) / materials id 29416](https://mdr.nims.go.jp/datasets/bfce9b91-b788-4415-adf5-09e810d8cbc3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  40</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </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 C Br Pr   1.0    10.1173642099999999    0.0000000000000000    0.0159018800000000     0.0000000000000000   18.8529601699999994    0.0000000000000000    -6.7068492700000002    0.0000000000000000    9.8993966100000002 C Br Pr   8  36  20Direct   0.5630389600000000  0.6159945800000000  0.3141658700000000   0.4369610400000000  0.1159945800000000  0.1858341300000000   0.4369610400000000  0.3840054200000000  0.6858341299999999   0.5630389600000000  0.8840054200000000  0.8141658700000001   0.6696839100000000  0.6746808700000000  0.3471005900000000   0.3303160900000000  0.1746808700000000  0.1528994100000000   0.3303160900000000  0.3253191300000000  0.6528994100000001   0.6696839100000000  0.8253191300000000  0.8471005899999999   0.9038815000000000  0.5317972799999999  0.3330610800000000   0.0961185000000000  0.0317972800000000  0.1669389200000000   0.0961185000000000  0.4682027200000000  0.6669389200000000   0.9038815000000000  0.9682027200000000  0.8330610800000000   0.3246640600000000  0.9720845400000000  0.4907936300000000   0.6753359400000001  0.4720845400000000  0.0092063700000000   0.6753359400000001  0.0279154600000000  0.5092063700000000   0.3246640600000000  0.5279154600000000  0.9907936300000000   0.6543961300000001  0.4477503700000000  0.5024678800000000   0.3456038700000000  0.9477503700000000  0.9975321200000000   0.3456038700000000  0.5522496299999999  0.4975321200000000   0.6543961300000001  0.0522496300000000  0.0024678800000000   0.1302797200000000  0.6261724799999999  0.1514654000000000   0.8697202800000000  0.1261724800000000  0.3485346000000000   0.8697202800000000  0.3738275200000000  0.8485346000000000   0.1302797200000000  0.8738275200000000  0.6514654000000000   0.8710386700000000  0.5877228400000001  0.7869792700000000   0.1289613300000000  0.0877228400000000  0.7130207300000000   0.1289613300000000  0.4122771600000000  0.2130207300000000   0.8710386700000000  0.9122771600000000  0.2869792700000000   0.5666119000000001  0.8639018900000000  0.3457603800000000   0.4333881000000000  0.3639018900000000  0.1542396200000000   0.4333881000000000  0.1360981100000000  0.6542396200000000   0.5666119000000001  0.6360981100000000  0.8457603800000000   0.1068960200000000  0.8239842400000000  0.0983430800000000   0.8931039800000000  0.3239842400000000  0.4016569200000000   0.8931039800000000  0.1760157600000000  0.9016569200000000   0.1068960200000000  0.6760157600000001  0.5983430800000000   0.8483887100000000  0.7717404700000000  0.6739236399999999   0.1516112900000000  0.2717404700000000  0.8260763600000001   0.1516112900000000  0.2282595300000000  0.3260763600000000   0.8483887100000000  0.7282595300000000  0.1739236400000000   0.3757026700000000  0.7650190600000000  0.5033774799999999   0.6242973300000000  0.2650190600000000  0.9966225200000000   0.6242973300000000  0.2349809400000000  0.4966225200000000   0.3757026700000000  0.7349809400000000  0.0033774800000000   0.8237760300000000  0.5827115000000000  0.5204422000000000   0.1762239700000000  0.0827115000000000  0.9795578000000000   0.1762239700000000  0.4172885000000000  0.4795578000000000   0.8237760300000000  0.9172885000000000  0.0204422000000000   0.8426998900000000  0.7695877200000000  0.4086597900000000   0.1573001100000000  0.2695877200000000  0.0913402100000000   0.1573001100000000  0.2304122800000000  0.5913402100000000   0.8426998900000000  0.7304122800000000  0.9086597900000000   0.4037750600000000  0.7235177500000001  0.2703850800000000   0.5962249399999999  0.2235177500000000  0.2296149200000000   0.5962249399999999  0.2764822500000000  0.7296149199999999   0.4037750600000000  0.7764822500000000  0.7703850800000001   0.3884184700000000  0.5214266599999999  0.2618839800000000   0.6115815300000000  0.0214266600000000  0.2381160200000000   0.6115815300000000  0.4785733400000000  0.7381160200000000   0.3884184700000000  0.9785733400000000  0.7618839800000000   0.6192488600000000  0.6158050400000000  0.1358068900000000   0.3807511400000000  0.1158050400000000  0.3641931100000000   0.3807511400000000  0.3841949600000000  0.8641931100000000   0.6192488600000000  0.8841949600000000  0.6358068900000000vasp-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     2     1     2 0.000 0.000 0.000