# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d7623a1b-aa6c-4d4c-9f9a-6c634956b769/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 Al(PO3)3 / Cc (9) / materials id 540549](https://mdr.nims.go.jp/datasets/03d58fca-4a6e-4028-b3e1-148629591037)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  36</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c> 108</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 Al P O   1.0    12.9323626899999997    0.0000000000000000   -0.0012772500000000     0.0000000000000000   18.8006698300000004    0.0000000000000000    -5.5421481100000003    0.0000000000000000    7.4464897399999996 Al P O  12  36 108Direct   0.9925987600000000  0.5880629500000000  0.4854643700000000   0.4925987600000000  0.9119370500000000  0.9854643700000000   0.9947843400000000  0.9202932900000000  0.4894370400000000   0.4947843400000000  0.5797067100000000  0.9894370400000000   0.5128379199999999  0.7452153600000000  0.5198071000000000   0.0128379200000000  0.7547846400000000  0.0198071000000000   0.4925987600000000  0.0880629500000000  0.4854643700000000   0.9925987600000000  0.4119370500000000  0.9854643700000000   0.4947843400000000  0.4202932900000000  0.4894370400000000   0.9947843400000000  0.0797067100000000  0.9894370400000000   0.0128379200000000  0.2452153600000000  0.5198071000000000   0.5128379199999999  0.2547846400000000  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0.0210458800000000   0.2131211600000000  0.0230678300000000  0.4667641700000000   0.7131211600000000  0.4769321700000000  0.9667641700000000   0.2760728900000000  0.3119382800000000  0.5174590600000000   0.7760728900000000  0.1880617200000000  0.0174590600000000   0.9028055100000000  0.1618432000000000  0.8540740800000000   0.4028055100000000  0.3381568000000000  0.3540740800000000   0.8759280000000000  0.4700606400000000  0.7783466700000000   0.3759280000000000  0.0299393600000000  0.2783466700000000   0.4120249500000000  0.3282770500000000  0.8505474500000000   0.9120249499999999  0.1717229500000000  0.3505474500000000   0.8433588200000000  0.0238544500000000  0.8727934400000000   0.3433588200000000  0.4761455500000000  0.3727934400000000   0.8625904900000000  0.3444832400000000  0.9091445800000000   0.3625904900000000  0.1555167600000000  0.4091445800000000   0.3667185100000000  0.1965940000000000  0.9247561800000000   0.8667185100000000  0.3034060000000000  0.4247561800000000   0.6269135800000001  0.0257397000000000  0.5586830400000000   0.1269135800000000  0.4742603000000000  0.0586830400000000   0.6524046000000000  0.3712220300000000  0.5985727000000001   0.1524046000000000  0.1287779700000000  0.0985727000000000   0.1529309600000000  0.1825068100000000  0.6106538500000001   0.6529309599999999  0.3174931900000000  0.1106538500000000   0.6104168600000000  0.1436913200000000  0.6973659000000000   0.1104168600000000  0.3563086800000000  0.1973659000000000   0.5883812200000000  0.5002605500000000  0.6340135099999999   0.0883812200000000  0.9997394500000000  0.1340135100000000   0.1278907200000000  0.3127647800000000  0.6959434000000000   0.6278907200000000  0.1872352200000000  0.1959434000000000   0.5383661399999999  0.2109250500000000  0.8623791000000001   0.0383661400000000  0.2890749500000000  0.3623791000000000   0.0160898200000000  0.0528398000000000  0.8127034300000000   0.5160898199999999  0.4471602000000000  0.3127034300000000   0.0358067600000000  0.3634002700000000  0.8513727000000000   0.5358067600000000  0.1365997300000000  0.3513727000000000   0.7736352900000000  0.0724288300000000  0.1375221500000000   0.2736352900000000  0.4275711700000000  0.6375221500000000   0.8413790500000000  0.3977514700000000  0.2219325400000000   0.3413790500000000  0.1022485300000000  0.7219325400000001   0.2817428100000000  0.2358256600000000  0.1409783100000000   0.7817428100000000  0.2641743400000000  0.6409783099999999   0.6638495700000000  0.0588818100000000  0.2886904500000000   0.1638495700000000  0.4411181900000000  0.7886904500000000   0.7243362000000000  0.4047137000000000  0.3634097000000000   0.2243362000000000  0.0952863000000000  0.8634097000000001   0.1609673400000000  0.2266137200000000  0.2768487700000000   0.6609673400000000  0.2733862800000000  0.7768487700000000vasp-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     3 0.000 0.000 0.000