# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/90c30cae-9fb7-49ed-b2fe-98852e5463a7/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 Ba3Zr6BeCl18 / R-3c (167) / materials id 569563](https://mdr.nims.go.jp/datasets/16e0b76d-9487-4eeb-966e-6ecfe869036e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  36</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   6</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c> 108</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Ba Zr Be Cl   1.0     9.6628044000000006    0.0000000000000000    0.0000000000000000    -4.8314022100000003    8.3682340800000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   51.8895656199999991 Ba Zr Be Cl  18  36   6 108Direct   0.0000000000000000  0.0000000000000000  0.1110560100000000   0.3333333300000000  0.6666666700000000  0.2777226800000000   0.6666666700000000  0.3333333300000000  0.2222773200000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.0556106500000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.4443893500000000   0.0000000000000000  0.0000000000000000  0.6110560100000000   0.3333333300000000  0.6666666700000000  0.5556106500000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.0000000000000000  0.0000000000000000  0.3889439900000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.7777226800000000   0.6666666700000000  0.3333333300000000  0.9443893500000000   0.0000000000000000  0.0000000000000000  0.8889439900000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.6666666700000000  0.3333333300000000  0.7222773200000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.4618888900000000  0.3182491900000000  0.3078224900000000   0.6817508100000000  0.1436396900000000  0.3078224900000000   0.3484174700000000  0.8714444500000000  0.1411558200000000   0.2047777800000000  0.0150841400000000  0.0255108500000000   0.1285555500000000  0.4769730300000000  0.1411558200000000   0.8563603100000000  0.5381111100000000  0.3078224900000000   0.9849158600000000  0.1896936400000000  0.0255108500000000   0.1436396900000000  0.6817508100000000  0.1921775100000000   0.8103063600000000  0.7952222200000000  0.0255108500000000   0.5230269700000000  0.6515825300000000  0.1411558200000000   0.5381111100000000  0.8563603100000000  0.1921775100000000   0.3182491900000000  0.4618888900000000  0.1921775100000000   0.1285555500000000  0.6515825300000000  0.6411558200000000   0.3484174700000000  0.4769730300000000  0.6411558200000000   0.0150841400000000  0.2047777800000000  0.4744891500000000   0.8714444500000000  0.3484174700000000  0.3588441800000000   0.7952222200000000  0.8103063600000000  0.4744891500000000   0.5230269700000000  0.8714444500000000  0.6411558200000000   0.6515825300000000  0.5230269700000000  0.3588441800000000   0.8103063600000000  0.0150841400000000  0.5255108500000000   0.4769730300000000  0.1285555500000000  0.3588441800000000   0.1896936400000000  0.9849158600000000  0.4744891500000000   0.2047777800000000  0.1896936400000000  0.5255108500000000   0.9849158600000000  0.7952222200000000  0.5255108500000000   0.7952222200000000  0.9849158600000000  0.9744891500000000   0.0150841400000000  0.8103063600000000  0.9744891500000000   0.6817508100000000  0.5381111100000000  0.8078224899999999   0.5381111100000000  0.6817508100000000  0.6921775100000001   0.4618888900000000  0.1436396900000000  0.8078224899999999   0.1896936400000000  0.2047777800000000  0.9744891500000000   0.3182491900000000  0.8563603100000000  0.6921775100000001   0.4769730300000000  0.3484174700000000  0.8588441800000000   0.1436396900000000  0.4618888900000000  0.6921775100000001   0.8563603100000000  0.3182491900000000  0.8078224899999999   0.8714444500000000  0.5230269700000000  0.8588441800000000   0.6515825300000000  0.1285555500000000  0.8588441800000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3174129300000000  0.4509034000000000  0.1090321400000000   0.3578082900000000  0.1103961900000000  0.1139540700000000   0.5490965999999999  0.8665095400000000  0.1090321400000000   0.0859212300000000  0.7770628600000000  0.2806207400000000   0.5663106500000000  0.0961573000000000  0.1678031600000000   0.8896038100000000  0.2474121100000000  0.1139540700000000   0.1965133200000000  0.4294906400000000  0.0011364900000000   0.4668237900000000  0.1175700700000000  0.2756988100000000   0.1368200100000000  0.8996439800000000  0.1655301700000000   0.7770628600000000  0.0859212300000000  0.2193792600000000   0.7525878900000000  0.6421917100000001  0.1139540700000000   0.4437295300000000  0.0244749600000000  0.0527125900000000   0.5705093600000000  0.7670226900000000  0.0011364900000000   0.9038427000000000  0.4701533400000000  0.1678031600000000   0.7842367299999999  0.9840796000000001  0.0576345300000000   0.8824299300000000  0.3492537300000000  0.2756988100000000   0.1003560200000000  0.2371760300000000  0.1655301700000000   0.1175700700000000  0.4668237900000000  0.2243011900000000   0.1998428800000000  0.2157632700000000  0.0576345300000000   0.3492537300000000  0.8824299300000000  0.2243011900000000   0.0159204000000000  0.8001571199999999  0.0576345300000000   0.4701533400000000  0.9038427000000000  0.3321968400000000   0.6507462700000000  0.5331762099999999  0.2756988100000000   0.4336893500000000  0.5298466600000000  0.3321968400000000   0.9755250400000000  0.4192545600000000  0.0527125900000000   0.0961573000000000  0.5663106500000000  0.3321968400000000   0.3088583800000000  0.2229371400000000  0.2193792600000000   0.6911416200000000  0.9140787700000000  0.2806207400000000   0.5331762099999999  0.6507462700000000  0.2243011900000000   0.7628239700000000  0.8631799900000000  0.1655301700000000   0.5298466600000000  0.4336893500000000  0.1678031600000000   0.2329773100000000  0.8034866800000000  0.0011364900000000   0.5807454400000001  0.5562704700000001  0.0527125900000000   0.1334904600000000  0.6825870700000001  0.1090321400000000   0.9140787700000000  0.6911416200000000  0.2193792600000000   0.2229371400000000  0.3088583800000000  0.2806207400000000   0.9840796000000001  0.7842367299999999  0.4423654700000000   0.0244749600000000  0.4437295300000000  0.4472874100000000   0.2157632700000000  0.1998428800000000  0.4423654700000000   0.7525878900000000  0.1103961900000000  0.6139540700000000   0.2329773100000000  0.4294906400000000  0.5011364899999999   0.5562704700000001  0.5807454400000001  0.4472874100000000   0.8631799900000000  0.7628239700000000  0.3344698300000000   0.1334904600000000  0.4509034000000000  0.6090321400000001   0.8034866800000000  0.2329773100000000  0.4988635100000000   0.4437295300000000  0.4192545600000000  0.5527125900000001   0.4192545600000000  0.9755250400000000  0.4472874100000000   0.1103961900000000  0.3578082900000000  0.3860459300000000   0.2371760300000000  0.1003560200000000  0.3344698300000000   0.5705093600000000  0.8034866800000000  0.5011364899999999   0.4509034000000000  0.3174129300000000  0.3909678600000000   0.5490965999999999  0.6825870700000001  0.6090321400000001   0.7670226900000000  0.5705093600000000  0.4988635100000000   0.7842367299999999  0.8001571199999999  0.5576345300000001   0.8665095400000000  0.5490965999999999  0.3909678600000000   0.0159204000000000  0.2157632700000000  0.5576345300000001   0.6825870700000001  0.1334904600000000  0.3909678600000000   0.1368200100000000  0.2371760300000000  0.6655301700000000   0.3174129300000000  0.8665095400000000  0.6090321400000001   0.1003560200000000  0.8631799900000000  0.6655301700000000   0.6421917100000001  0.7525878900000000  0.3860459300000000   0.7628239700000000  0.8996439800000000  0.6655301700000000   0.9755250400000000  0.5562704700000001  0.5527125900000001   0.3578082900000000  0.2474121100000000  0.6139540700000000   0.1998428800000000  0.9840796000000001  0.5576345300000001   0.4294906400000000  0.1965133200000000  0.4988635100000000   0.1965133200000000  0.7670226900000000  0.5011364899999999   0.8996439800000000  0.1368200100000000  0.3344698300000000   0.2474121100000000  0.8896038100000000  0.3860459300000000   0.8001571199999999  0.0159204000000000  0.4423654700000000   0.5807454400000001  0.0244749600000000  0.5527125900000001   0.8896038100000000  0.6421917100000001  0.6139540700000000   0.6507462700000000  0.1175700700000000  0.7756988100000000   0.6911416200000000  0.7770628600000000  0.7806207400000000   0.8824299300000000  0.5331762099999999  0.7756988100000000   0.4192545600000000  0.4437295300000000  0.9472874100000001   0.8996439800000000  0.7628239700000000  0.8344698300000000   0.2229371400000000  0.9140787700000000  0.7806207400000000   0.5298466600000000  0.0961573000000000  0.6678031600000001   0.8001571199999999  0.7842367299999999  0.9423654700000000   0.4701533400000000  0.5663106500000000  0.8321968399999999   0.1103961900000000  0.7525878900000000  0.8860459300000000   0.0859212300000000  0.3088583800000000  0.7806207400000000   0.7770628600000000  0.6911416200000000  0.7193792600000000   0.9038427000000000  0.4336893500000000  0.6678031600000001   0.2371760300000000  0.1368200100000000  0.8344698300000000   0.1175700700000000  0.6507462700000000  0.7243011900000000   0.2157632700000000  0.0159204000000000  0.9423654700000000   0.4336893500000000  0.9038427000000000  0.8321968399999999   0.4509034000000000  0.1334904600000000  0.8909678599999999   0.5331762099999999  0.8824299300000000  0.7243011900000000   0.6825870700000001  0.5490965999999999  0.8909678599999999   0.3492537300000000  0.4668237900000000  0.7243011900000000   0.8034866800000000  0.5705093600000000  0.9988635100000000   0.9840796000000001  0.1998428800000000  0.9423654700000000   0.7670226900000000  0.1965133200000000  0.9988635100000000   0.3088583800000000  0.0859212300000000  0.7193792600000000   0.4294906400000000  0.2329773100000000  0.9988635100000000   0.6421917100000001  0.8896038100000000  0.8860459300000000   0.0244749600000000  0.5807454400000001  0.9472874100000001   0.8665095400000000  0.3174129300000000  0.8909678599999999   0.0961573000000000  0.5298466600000000  0.8321968399999999   0.8631799900000000  0.1003560200000000  0.8344698300000000   0.5663106500000000  0.4701533400000000  0.6678031600000001   0.9140787700000000  0.2229371400000000  0.7193792600000000   0.4668237900000000  0.3492537300000000  0.7756988100000000   0.2474121100000000  0.3578082900000000  0.8860459300000000   0.5562704700000001  0.9755250400000000  0.9472874100000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2     1 0.000 0.000 0.000