# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6f225b2b-4b9d-4b2f-a067-3821f6c6ee1f/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 Ca3Be2Si3(HO6)2 / P4_2/n (86) / materials id 699464](https://mdr.nims.go.jp/datasets/63e53d5e-daa4-4543-8c4b-99b217f9215d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</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 Be Si H O   1.0     9.8043474199999991    0.0000000100000000    0.0000000000000000    -0.0000000100000000    9.8043474199999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7840208999999998 Ca Be Si H O  12   8  12   8  48Direct   0.2073256800000000  0.8152403100000000  0.9896225500000000   0.7926743199999999  0.1847596900000000  0.9896225500000000   0.3152403100000000  0.2926743200000000  0.4896225500000000   0.6847596899999999  0.7073256800000001  0.4896225500000000   0.2926743200000000  0.6847596899999999  0.5103774500000000   0.7073256800000001  0.3152403100000000  0.5103774500000000   0.1847596900000000  0.2073256800000000  0.0103774500000000   0.8152403100000000  0.7926743199999999  0.0103774500000000   0.5000000000000000  0.0000000000000000  0.9903236000000000   0.5000000000000000  0.0000000000000000  0.4903236000000000   0.0000000000000000  0.5000000000000000  0.5096764000000000   0.0000000000000000  0.5000000000000000  0.0096764000000000   0.4793472100000000  0.7873243700000000  0.7235416700000000   0.5206527900000000  0.2126756300000000  0.7235416700000000   0.2873243700000000  0.0206527900000000  0.2235416700000000   0.7126756300000000  0.9793472100000000  0.2235416700000000   0.0206527900000000  0.7126756300000000  0.7764583300000000   0.9793472100000000  0.2873243700000000  0.7764583300000000   0.2126756300000000  0.4793472100000000  0.2764583300000000   0.7873243700000000  0.5206527900000000  0.2764583300000000   0.4853889800000000  0.7879129700000000  0.2197094300000000   0.5146110200000000  0.2120870300000000  0.2197094300000000   0.2879129700000000  0.0146110200000000  0.7197094300000000   0.7120870300000000  0.9853889800000000  0.7197094300000000   0.0146110200000000  0.7120870300000000  0.2802905700000000   0.9853889800000000  0.2879129700000000  0.2802905700000000   0.2120870300000000  0.4853889800000000  0.7802905700000000   0.7879129700000000  0.5146110200000000  0.7802905700000000   0.0000000000000000  0.0000000000000000  0.2412925800000000   0.5000000000000000  0.5000000000000000  0.7412925800000000   0.5000000000000000  0.5000000000000000  0.2587074200000000   0.0000000000000000  0.0000000000000000  0.7587074200000000   0.7071308300000000  0.5056787600000000  0.0660389200000000   0.2928691700000000  0.4943212400000000  0.0660389200000000   0.0056787600000000  0.7928691700000000  0.5660389200000000   0.9943212400000000  0.2071308300000000  0.5660389200000000   0.7928691700000000  0.9943212400000000  0.4339610800000000   0.2071308300000000  0.0056787600000000  0.4339610800000000   0.4943212400000000  0.7071308300000000  0.9339610800000000   0.5056787600000000  0.2928691700000000  0.9339610800000000   0.6416834700000000  0.1205683800000000  0.1621499000000000   0.3583165300000000  0.8794316200000000  0.1621499000000000   0.6205683799999999  0.8583165300000000  0.6621499000000000   0.3794316200000000  0.1416834700000000  0.6621499000000000   0.8583165300000000  0.3794316200000000  0.3378501000000000   0.1416834700000000  0.6205683799999999  0.3378501000000000   0.8794316200000000  0.6416834700000000  0.8378501000000000   0.1205683800000000  0.3583165300000000  0.8378501000000000   0.6253474000000000  0.8533920400000000  0.1545458500000000   0.3746526000000000  0.1466079600000000  0.1545458500000000   0.3533920400000000  0.8746526000000000  0.6545458500000000   0.6466079600000000  0.1253474000000000  0.6545458500000000   0.8746526000000000  0.6466079600000000  0.3454541500000000   0.1253474000000000  0.3533920400000000  0.3454541500000000   0.1466079600000000  0.6253474000000000  0.8454541500000000   0.8533920400000000  0.3746526000000000  0.8454541500000000   0.8632630900000000  0.9796974899999999  0.1491936000000000   0.1367369100000000  0.0203025100000000  0.1491936000000000   0.4796974900000000  0.6367369100000000  0.6491936000000000   0.5203025100000001  0.3632630900000000  0.6491936000000000   0.6367369100000000  0.5203025100000001  0.3508064000000000   0.3632630900000000  0.4796974900000000  0.3508064000000000   0.0203025100000000  0.8632630900000000  0.8508064000000000   0.9796974899999999  0.1367369100000000  0.8508064000000000   0.5270553800000000  0.3686872800000000  0.1557317600000000   0.4729446200000000  0.6313127199999999  0.1557317600000000   0.8686872800000001  0.9729446200000000  0.6557317600000000   0.1313127200000000  0.0270553800000000  0.6557317600000000   0.9729446200000000  0.1313127200000000  0.3442682400000000   0.0270553800000000  0.8686872800000001  0.3442682400000000   0.6313127199999999  0.5270553800000000  0.8442682400000000   0.3686872800000000  0.4729446200000000  0.8442682400000000   0.7856902700000000  0.5456707000000001  0.1130528500000000   0.2143097300000000  0.4543293000000000  0.1130528500000000   0.0456707000000000  0.7143097300000000  0.6130528500000000   0.9543293000000000  0.2856902700000000  0.6130528500000000   0.7143097300000000  0.9543293000000000  0.3869471500000000   0.2856902700000000  0.0456707000000000  0.3869471500000000   0.4543293000000000  0.7856902700000000  0.8869471500000000   0.5456707000000001  0.2143097300000000  0.8869471500000000   0.0186663000000000  0.7177881400000000  0.1146135300000000   0.9813337000000000  0.2822118600000000  0.1146135300000000   0.2177881400000000  0.4813337000000000  0.6146135300000000   0.7822118600000000  0.5186663000000000  0.6146135300000000   0.4813337000000000  0.7822118600000000  0.3853864700000000   0.5186663000000000  0.2177881400000000  0.3853864700000000   0.2822118600000000  0.0186663000000000  0.8853864700000000   0.7177881400000000  0.9813337000000000  0.8853864700000000vasp-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