# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ebe7cdc-1616-42e6-8d7c-f876da8acdf5/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 Cd2Si(P2O7)2 / C2/c (15) / materials id 541108](https://mdr.nims.go.jp/datasets/40a110c5-6116-4168-ab53-47dc73d9b4e3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Cd Si P O   1.0    17.3746622600000009    0.0000000000000000   -0.0067854600000000     0.0000000000000000    5.1909882500000002    0.0000000000000000    -2.8968827699999999    0.0000000000000000   12.2347182700000001 Cd Si P O   8   4  16  56Direct   0.2550781500000000  0.3444075800000000  0.3682665400000000   0.2449218500000000  0.8444075799999999  0.1317334600000000   0.2449218500000000  0.1555924200000000  0.6317334600000000   0.2550781500000000  0.6555924200000001  0.8682665400000000   0.7550781500000000  0.8444075799999999  0.3682665400000000   0.7449218500000000  0.3444075800000000  0.1317334600000000   0.7449218500000000  0.6555924200000001  0.6317334600000000   0.7550781500000000  0.1555924200000000  0.8682665400000000   0.5000000000000000  0.3590885400000000  0.7500000000000000   0.5000000000000000  0.6409114600000000  0.2500000000000000   0.0000000000000000  0.8590885400000000  0.7500000000000000   0.0000000000000000  0.1409114600000000  0.2500000000000000   0.3682171300000000  0.6734926800000001  0.5855688700000000   0.1317828700000000  0.1734926800000000  0.9144311300000000   0.1317828700000000  0.8265073199999999  0.4144311300000000   0.3682171300000000  0.3265073200000000  0.0855688700000000   0.3808762300000000  0.8540310600000001  0.3693706200000000   0.1191237700000000  0.3540310600000000  0.1306293800000000   0.1191237700000000  0.6459689399999999  0.6306293800000000   0.3808762300000000  0.1459689400000000  0.8693706200000000   0.8682171300000000  0.1734926800000000  0.5855688700000000   0.6317828700000000  0.6734926800000001  0.9144311300000000   0.6317828700000000  0.3265073200000000  0.4144311300000000   0.8682171300000000  0.8265073199999999  0.0855688700000000   0.8808762300000000  0.3540310600000000  0.3693706200000000   0.6191237700000001  0.8540310600000001  0.1306293800000000   0.6191237700000001  0.1459689400000000  0.6306293800000000   0.8808762300000000  0.6459689399999999  0.8693706200000000   0.4368993000000000  0.5402404300000000  0.6701125100000001   0.0631007000000000  0.0402404300000000  0.8298874899999999   0.0631007000000000  0.9597595700000000  0.3298874900000000   0.4368993000000000  0.4597595700000000  0.1701125100000000   0.4103320100000000  0.7114013600000000  0.4850656400000000   0.0896679900000000  0.2114013600000000  0.0149343600000000   0.0896679900000000  0.7885986400000000  0.5149343600000000   0.4103320100000000  0.2885986400000000  0.9850656400000000   0.4576630000000000  0.8242315600000000  0.3240642800000000   0.0423370000000000  0.3242315600000000  0.1759357200000000   0.0423370000000000  0.6757684400000000  0.6759357200000000   0.4576630000000000  0.1757684400000000  0.8240642800000000   0.3520450800000000  0.9294942700000000  0.6299948600000000   0.1479549200000000  0.4294942700000000  0.8700051400000000   0.1479549200000000  0.5705057300000000  0.3700051400000000   0.3520450800000000  0.0705057300000000  0.1299948600000000   0.2998169800000000  0.4881447700000000  0.5487475500000000   0.2001830200000000  0.9881447700000000  0.9512524500000000   0.2001830200000000  0.0118552300000000  0.4512524500000000   0.2998169800000000  0.5118552300000000  0.0487475500000000   0.3127514900000000  0.6968338300000000  0.3013985600000000   0.1872485100000000  0.1968338300000000  0.1986014400000000   0.1872485100000000  0.8031661700000000  0.6986014400000000   0.3127514900000000  0.3031661700000000  0.8013985600000000   0.3665977200000000  0.1340758400000000  0.3840530000000000   0.1334022800000000  0.6340758399999999  0.1159470000000000   0.1334022800000000  0.3659241600000000  0.6159470000000000   0.3665977200000000  0.8659241600000001  0.8840530000000000   0.9368993000000000  0.0402404300000000  0.6701125100000001   0.5631007000000000  0.5402404300000000  0.8298874899999999   0.5631007000000000  0.4597595700000000  0.3298874900000000   0.9368993000000000  0.9597595700000000  0.1701125100000000   0.9103320100000000  0.2114013600000000  0.4850656400000000   0.5896679899999999  0.7114013600000000  0.0149343600000000   0.5896679899999999  0.2885986400000000  0.5149343600000000   0.9103320100000000  0.7885986400000000  0.9850656400000000   0.9576630000000000  0.3242315600000000  0.3240642800000000   0.5423370000000001  0.8242315600000000  0.1759357200000000   0.5423370000000001  0.1757684400000000  0.6759357200000000   0.9576630000000000  0.6757684400000000  0.8240642800000000   0.8520450800000000  0.4294942700000000  0.6299948600000000   0.6479549200000000  0.9294942700000000  0.8700051400000000   0.6479549200000000  0.0705057300000000  0.3700051400000000   0.8520450800000000  0.5705057300000000  0.1299948600000000   0.7998169800000000  0.9881447700000000  0.5487475500000000   0.7001830200000000  0.4881447700000000  0.9512524500000000   0.7001830200000000  0.5118552300000000  0.4512524500000000   0.7998169800000000  0.0118552300000000  0.0487475500000000   0.8127514900000000  0.1968338300000000  0.3013985600000000   0.6872485100000000  0.6968338300000000  0.1986014400000000   0.6872485100000000  0.3031661700000000  0.6986014400000000   0.8127514900000000  0.8031661700000000  0.8013985600000000   0.8665977200000000  0.6340758399999999  0.3840530000000000   0.6334022800000000  0.1340758400000000  0.1159470000000000   0.6334022800000000  0.8659241600000001  0.6159470000000000   0.8665977200000000  0.3659241600000000  0.8840530000000000vasp-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     1     4     2 0.000 0.000 0.000