# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/64764450-78bb-4222-89c6-6538df42f1db/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 Ca2Al2Si(HO4)2 / Aea2 (41) / materials id 686748](https://mdr.nims.go.jp/datasets/174feb26-203b-4d6f-8077-ab95e39c5f24)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</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 Ca Al Si H O   1.0    12.4568180900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4557294899999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7946421400000006 Ca Al Si H O  16  16   8  16  64Direct   0.1426174000000000  0.5010145200000000  0.6398349000000000   0.9983604600000000  0.8576563800000000  0.8602999900000000   0.3573826000000000  0.5010145200000000  0.1398349000000000   0.8573826000000000  0.4989854800000000  0.6398349000000000   0.4983604600000000  0.6423436200000000  0.8602999900000000   0.5016395400000000  0.3576563800000000  0.8602999900000000   0.0016395400000000  0.1423436200000000  0.8602999900000000   0.6426174000000000  0.4989854800000000  0.1398349000000000   0.1426174000000000  0.0010145200000000  0.1398349000000000   0.9983604600000000  0.3576563800000000  0.3602999900000000   0.3573826000000000  0.0010145200000000  0.6398349000000000   0.8573826000000000  0.9989854800000000  0.1398349000000000   0.4983604600000000  0.1423436200000000  0.3602999900000000   0.5016395400000000  0.8576563800000000  0.3602999900000000   0.0016395400000000  0.6423436200000000  0.3602999900000000   0.6426174000000000  0.9989854800000000  0.6398349000000000   0.2478157800000000  0.2527076100000000  0.7500212800000000   0.1206733800000000  0.3775640000000000  0.0006330600000000   0.6206733799999999  0.1224360000000000  0.0006330600000000   0.7521842200000000  0.7472923899999999  0.7500212800000000   0.2521842200000000  0.2527076100000000  0.2500212800000000   0.3793266200000000  0.8775640000000000  0.0006330600000000   0.8793266200000001  0.6224360000000000  0.0006330600000000   0.7478157800000000  0.7472923899999999  0.2500212800000000   0.2478157800000000  0.7527076100000000  0.2500212800000000   0.1206733800000000  0.8775640000000000  0.5006330600000000   0.6206733799999999  0.6224360000000000  0.5006330600000000   0.7521842200000000  0.2472923900000000  0.2500212800000000   0.2521842200000000  0.7527076100000000  0.7500212800000000   0.3793266200000000  0.3775640000000000  0.5006330600000000   0.8793266200000001  0.1224360000000000  0.5006330600000000   0.7478157800000000  0.2472923900000000  0.7500212800000000   0.1275509000000000  0.6258539800000000  0.9994368400000000   0.3724491000000000  0.1258539800000000  0.9994368400000000   0.6275509000000000  0.8741460200000000  0.9994368400000000   0.8724491000000000  0.3741460200000000  0.9994368400000000   0.1275509000000000  0.1258539800000000  0.4994368400000000   0.3724491000000000  0.6258539800000000  0.4994368400000000   0.6275509000000000  0.3741460200000000  0.4994368400000000   0.8724491000000000  0.8741460200000000  0.4994368400000000   0.3292712300000000  0.4823541900000000  0.8090678800000000   0.1707287700000000  0.4823541900000000  0.3090678800000000   0.4832973400000000  0.3283731200000000  0.1901194900000000   0.6707287700000000  0.5176458100000000  0.8090678800000000   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0.5073966300000000  0.9190154300000000   0.6318985200000000  0.2179906900000000  0.8551857200000000   0.4903516200000000  0.1374200000000000  0.0812297100000000   0.6407128700000000  0.7821401600000000  0.8671152000000000   0.1318985200000000  0.2820093100000000  0.8551857200000000   0.4998345800000000  0.3844295100000000  0.1161405400000000   0.7151324400000000  0.6323301000000000  0.6475700700000000   0.2793751100000000  0.1403235000000000  0.1302232700000000   0.1157695200000000  0.5003105200000000  0.3841066900000000   0.8842304800000000  0.4996894800000000  0.3841066900000000   0.2151324400000000  0.3676699000000000  0.1475700700000000   0.3624913700000000  0.5073966300000000  0.4190154300000000   0.6375086300000000  0.4926033700000000  0.4190154300000000   0.8681014800000000  0.7179906899999999  0.8551857200000000   0.3681014800000000  0.7820093100000001  0.8551857200000000   0.0096483800000000  0.6374200000000000  0.0812297100000000   0.0001654200000000  0.8844295100000000  0.1161405400000000   0.5096483800000000  0.8625800000000000  0.0812297100000000   0.7848675600000000  0.6323301000000000  0.1475700700000000   0.6157695200000000  0.4996894800000000  0.8841066900000000   0.7206248900000001  0.8596765000000000  0.1302232700000000   0.2848675600000000  0.3676699000000000  0.6475700700000000   0.8624913700000000  0.4926033700000000  0.9190154300000000   0.8592871300000000  0.2821401600000000  0.8671152000000000   0.9903516200000000  0.3625800000000000  0.0812297100000000   0.5001654200000001  0.6155704900000001  0.1161405400000000   0.7793751100000000  0.3596765000000000  0.1302232700000000   0.9998345800000000  0.1155704900000000  0.1161405400000000   0.1407128700000000  0.2178598400000000  0.3671152000000000   0.2206248900000000  0.1403235000000000  0.6302232700000000   0.3842304800000000  0.0003105200000000  0.3841066900000000   0.3592871300000000  0.7178598400000000  0.3671152000000000   0.1375086300000000  0.0073966300000000  0.4190154300000000   0.6318985200000000  0.7179906899999999  0.3551857200000000   0.4903516200000000  0.6374200000000000  0.5812297100000000   0.6407128700000000  0.2821401600000000  0.3671152000000000   0.1318985200000000  0.7820093100000001  0.3551857200000000   0.4998345800000000  0.8844295100000000  0.6161405400000000   0.7151324400000000  0.1323301000000000  0.1475700700000000   0.2793751100000000  0.6403235000000000  0.6302232700000000   0.1157695200000000  0.0003105200000000  0.8841066900000000   0.8842304800000000  0.9996894800000000  0.8841066900000000   0.2151324400000000  0.8676699000000000  0.6475700700000000   0.3624913700000000  0.0073966300000000  0.9190154300000000   0.6375086300000000  0.9926033700000000  0.9190154300000000   0.8681014800000000  0.2179906900000000  0.3551857200000000   0.3681014800000000  0.2820093100000000  0.3551857200000000   0.0096483800000000  0.1374200000000000  0.5812297100000000   0.0001654200000000  0.3844295100000000  0.6161405400000000   0.5096483800000000  0.3625800000000000  0.5812297100000000   0.7848675600000000  0.1323301000000000  0.6475700700000000   0.6157695200000000  0.9996894800000000  0.3841066900000000   0.7206248900000001  0.3596765000000000  0.6302232700000000   0.2848675600000000  0.8676699000000000  0.1475700700000000   0.8624913700000000  0.9926033700000000  0.4190154300000000   0.8592871300000000  0.7821401600000000  0.3671152000000000   0.9903516200000000  0.8625800000000000  0.5812297100000000   0.5001654200000001  0.1155704900000000  0.6161405400000000   0.7793751100000000  0.8596765000000000  0.6302232700000000   0.9998345800000000  0.6155704900000001  0.6161405400000000vasp-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     2     2 0.000 0.000 0.000