# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e1421626-e1f8-421f-9437-6487e8f40834/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 K2Zn3(P2O7)2 / P2_12_12_1 (19) / materials id 560668](https://mdr.nims.go.jp/datasets/7ef9d8a0-677a-4d48-9962-013ba03d167d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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>  56</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 K Zn P O   1.0    10.0002460200000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1289116900000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9595940299999999 K Zn P O   8  12  16  56Direct   0.2260038300000000  0.3436897700000000  0.7791509500000000   0.2739961700000000  0.6563102300000000  0.2791509500000000   0.9026900800000000  0.4807998100000000  0.0033455600000000   0.0973099200000000  0.9807998100000000  0.4966544400000000   0.7260038300000000  0.1563102300000000  0.2208490500000000   0.5973099200000000  0.5192001900000001  0.5033455600000001   0.4026900800000000  0.0192001900000000  0.9966544400000000   0.7739961700000000  0.8436897700000000  0.7208490500000000   0.7995438400000000  0.0964701200000000  0.9223929600000000   0.3484983500000000  0.0137593200000000  0.2982411900000000   0.8484983500000001  0.4862406800000000  0.7017588100000001   0.6515016499999999  0.5137593200000000  0.2017588100000000   0.2995438400000000  0.4035298800000000  0.0776070400000000   0.9788996500000000  0.8146969200000000  0.1344704300000000   0.1515016500000000  0.9862406800000000  0.7982411899999999   0.4788996500000000  0.6853030800000000  0.8655295700000000   0.5211003500000000  0.1853030800000000  0.6344704299999999   0.0211003500000000  0.3146969200000000  0.3655295700000000   0.7004561600000000  0.9035298800000000  0.4223929600000000   0.2004561600000000  0.5964701200000000  0.5776070400000000   0.5576874700000001  0.4134057500000000  0.7971167400000000   0.7227611500000000  0.7968697800000000  0.9989220800000000   0.4286549100000000  0.3264285100000000  0.3023304800000000   0.0576874700000000  0.0865942500000000  0.2028832600000000   0.9423125300000000  0.5865942500000000  0.2971167400000000   0.4423125300000000  0.9134057500000000  0.7028832600000000   0.0713450900000000  0.6735714900000001  0.8023304800000000   0.9051227100000000  0.6912732500000001  0.5042285200000001   0.5948772900000000  0.3087267500000000  0.0042285200000000   0.2227611500000000  0.7031302200000000  0.0010779200000000   0.2772388500000000  0.2968697800000000  0.5010779200000000   0.4051227100000000  0.8087267499999999  0.4957714800000000   0.9286549100000000  0.1735714900000000  0.6976695200000000   0.7772388500000000  0.2031302200000000  0.4989220800000000   0.5713450900000000  0.8264285099999999  0.1976695200000000   0.0948772900000000  0.1912732500000000  0.9957714800000000   0.7380812000000000  0.0902284600000000  0.4272175900000000   0.4354076100000000  0.8961776000000000  0.1985025700000000   0.5572249800000000  0.8089820300000000  0.4908577200000000   0.1457928000000000  0.1200617800000000  0.1004914600000000   0.1719185600000000  0.6170779500000000  0.7256261600000000   0.6719185599999999  0.8829220500000000  0.2743738400000000   0.6611026000000000  0.2675104400000000  0.5561375800000000   0.2619188000000000  0.5902284600000001  0.0727824100000000   0.1271192500000000  0.6325917200000000  0.9155622700000000   0.1431057500000000  0.8096473200000001  0.0557468600000000   0.4465208500000000  0.1766430600000000  0.2962631800000000   0.0645923900000000  0.1038224000000000  0.6985025700000000   0.7619188000000000  0.9097715400000000  0.9272175900000000   0.0534791500000000  0.8233569400000000  0.7962631800000000   0.3568942500000000  0.1903526800000000  0.5557468600000000   0.6457927999999999  0.3799382200000000  0.8995085400000000   0.6575289600000001  0.4781093500000000  0.7244125699999999   0.8548880300000000  0.8341252500000000  0.4979486200000000   0.9465208500000000  0.3233569400000000  0.7037368200000000   0.1451119700000000  0.3341252500000000  0.0020513800000000   0.0572249800000000  0.6910179700000000  0.5091422799999998   0.8542072000000001  0.6200617800000000  0.3995085400000000   0.8424710399999999  0.5218906500000000  0.2244125700000000   0.9427750200000000  0.1910179700000000  0.9908577200000001   0.1657054000000000  0.1146579400000000  0.9106641600000001   0.9354076099999999  0.6038224000000000  0.8014974300000000   0.3728807500000000  0.3674082800000000  0.4155622700000000   0.0557690800000000  0.4948466400000000  0.3299227800000000   0.6657054000000000  0.3853420600000000  0.0893358400000000   0.3342946000000000  0.8853420600000000  0.4106641600000000   0.3280814400000000  0.3829220500000000  0.2256261600000000   0.6431057499999999  0.6903526799999999  0.9442531400000000   0.8342946000000000  0.6146579400000001  0.5893358399999999   0.4963139100000000  0.2845116700000000  0.7596942000000000   0.8728807500000000  0.1325917200000000  0.5844377300000000   0.9963139100000000  0.2154883300000000  0.2403058000000000   0.3424710400000000  0.9781093500000000  0.7755874300000000   0.1575289600000000  0.0218906500000000  0.2755874300000000   0.3542072000000000  0.8799382200000000  0.6004914600000000   0.6451119700000000  0.1658747500000000  0.9979486200000000   0.5036860900000000  0.7845116700000000  0.7403058000000000   0.8388974000000000  0.7324895600000000  0.0561375800000000   0.4442309200000000  0.5051533600000000  0.8299227800000000   0.5557690800000000  0.0051533600000000  0.6700772200000000   0.4427750200000000  0.3089820300000000  0.0091422800000000   0.3548880300000000  0.6658747500000000  0.5020513799999999   0.9442309200000000  0.9948466400000000  0.1700772200000000   0.8280814400000001  0.1170779500000000  0.7743738400000000   0.8568942500000000  0.3096473200000000  0.4442531400000000   0.0036860900000000  0.7154883300000000  0.2596942000000000   0.1611026000000000  0.2324895600000000  0.4438624200000000   0.2380812000000000  0.4097715400000000  0.5727824100000001   0.5645923900000001  0.3961776000000000  0.3014974300000000   0.5534791500000000  0.6766430600000000  0.2037368200000000   0.3388974000000000  0.7675104400000000  0.9438624200000000   0.6271192500000000  0.8674082800000000  0.0844377300000000vasp-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