# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9f5076c6-0a19-421d-96a0-cda8d40fd3e4/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 Li8PtO6 / R-3 (148) / materials id 8610](https://mdr.nims.go.jp/datasets/5b7aed6d-2ef7-4b91-9be0-183addb4512d)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.699534476666669,     1.558576956666665,     4.969788393333328 ] # a  - [    -2.699534473333331,     1.558576956666665,     4.969788393333328 ] # b  - [    -0.000000003333331,    -3.117153913333334,     4.969788393333328 ] # c  points:  - symbol: Li # 1    coordinates: [  0.342734760000000,  0.342734770000000,  0.342734760000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.901507970000000,  0.233773460000001,  0.513105960000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.513105960000000,  0.901507960000001,  0.233773470000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.233773470000000,  0.513105950000001,  0.901507970000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.098492040000000,  0.766226540000000,  0.486894050000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.486894050000000,  0.098492040000000,  0.766226540000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.657265240000000,  0.657265250000001,  0.657265240000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.766226540000000,  0.486894050000000,  0.098492040000000 ]    mass: 6.941000  - symbol: O  # 9    coordinates: [  0.906840960000000,  0.616406340000001,  0.236668090000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.383593660000000,  0.763331900000000,  0.093159040000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.093159040000000,  0.383593660000000,  0.763331900000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.236668090000000,  0.906840960000001,  0.616406340000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.616406340000000,  0.236668090000001,  0.906840960000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.763331900000000,  0.093159040000000,  0.383593660000000 ]    mass: 15.999400  - symbol: Pt # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [     0.185217119703574,     0.106935153663777,     0.067071936861634 ] # a*  - [    -0.185217119703574,     0.106935154059901,     0.067071936861634 ] # b*  - [     0.000000000000000,    -0.213870307723678,     0.067071936861634 ] # c*unit_cell:  lattice:  - [     5.399068950000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.699534470000000,     4.675730870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.909365180000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.009401430000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.685378840000000,  0.703023170000000,  0.216129130000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.296976830000000,  0.982355660000000,  0.216129130000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.017644340000000,  0.314621160000000,  0.216129130000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.981287830000000,  0.630310160000000,  0.117204210000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.369689840000000,  0.350977670000000,  0.117204210000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.323931910000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.649022330000000,  0.018712170000000,  0.117204210000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.342734760000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.352045500000000,  0.036356510000000,  0.549462460000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.963643490000000,  0.315689000000000,  0.549462460000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.684311000000000,  0.647954500000000,  0.549462460000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.647954500000000,  0.963643490000000,  0.450537540000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.036356510000000,  0.684311000000000,  0.450537540000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.657265240000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.315689000000000,  0.352045500000000,  0.450537540000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.676068090000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.018712170000000,  0.369689840000000,  0.882795790000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 19    coordinates: [  0.630310160000000,  0.649022330000000,  0.882795790000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.350977670000000,  0.981287830000000,  0.882795790000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 21    coordinates: [  0.314621160000000,  0.296976830000000,  0.783870870000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.703023170000000,  0.017644340000000,  0.783870870000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.990598570000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.982355660000000,  0.685378840000000,  0.783870870000000 ]    mass: 6.941000    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.653535830000000,  0.016637040000000,  0.253305130000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.303565460000000,  0.986869160000000,  0.080028200000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.013130840000000,  0.316696300000000,  0.080028200000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.983362960000000,  0.636898790000000,  0.253305130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.363101210000000,  0.346464170000000,  0.253305130000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.683303700000000,  0.696434540000000,  0.080028200000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.320202490000000,  0.349970370000000,  0.586638460000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.970232130000000,  0.320202490000000,  0.413361540000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.679797510000000,  0.650029630000000,  0.413361540000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.650029630000000,  0.970232130000000,  0.586638460000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.029767870000000,  0.679797510000000,  0.586638460000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.349970370000000,  0.029767870000000,  0.413361540000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.986869160000000,  0.683303700000000,  0.919971800000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.636898790000000,  0.653535830000000,  0.746694870000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.346464170000000,  0.983362960000000,  0.746694870000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.316696300000000,  0.303565460000000,  0.919971800000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.696434540000000,  0.013130840000000,  0.919971800000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.016637040000000,  0.363101210000000,  0.746694870000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Pt # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 43  - symbol: Pt # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 43  - symbol: Pt # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 43supercell:  lattice:  - [     5.399068950000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.699534470000000,     4.675730870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.909365180000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.009401430000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.685378840000000,  0.703023170000000,  0.216129130000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.296976830000000,  0.982355660000000,  0.216129130000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.017644340000000,  0.314621160000000,  0.216129130000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.981287830000000,  0.630310160000000,  0.117204210000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.369689840000000,  0.350977670000000,  0.117204210000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.323931910000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.649022330000000,  0.018712170000000,  0.117204210000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.342734760000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.352045500000000,  0.036356510000000,  0.549462460000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.963643490000000,  0.315689000000000,  0.549462460000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.684311000000000,  0.647954500000000,  0.549462460000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.647954500000000,  0.963643490000000,  0.450537540000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.036356510000000,  0.684311000000000,  0.450537540000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.657265240000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.315689000000000,  0.352045500000000,  0.450537540000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.676068090000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.018712170000000,  0.369689840000000,  0.882795790000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 19    coordinates: [  0.630310160000000,  0.649022330000000,  0.882795790000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.350977670000000,  0.981287830000000,  0.882795790000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 21    coordinates: [  0.314621160000000,  0.296976830000000,  0.783870870000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.703023170000000,  0.017644340000000,  0.783870870000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.990598570000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.982355660000000,  0.685378840000000,  0.783870870000000 ]    mass: 6.941000    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.653535830000000,  0.016637040000000,  0.253305130000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.303565460000000,  0.986869160000000,  0.080028200000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.013130840000000,  0.316696300000000,  0.080028200000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.983362960000000,  0.636898790000000,  0.253305130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.363101210000000,  0.346464170000000,  0.253305130000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.683303700000000,  0.696434540000000,  0.080028200000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.320202490000000,  0.349970370000000,  0.586638460000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.970232130000000,  0.320202490000000,  0.413361540000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 33    coordinates: [  0.679797510000000,  0.650029630000000,  0.413361540000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 34    coordinates: [  0.650029630000000,  0.970232130000000,  0.586638460000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 35    coordinates: [  0.029767870000000,  0.679797510000000,  0.586638460000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 36    coordinates: [  0.349970370000000,  0.029767870000000,  0.413361540000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.986869160000000,  0.683303700000000,  0.919971800000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.636898790000000,  0.653535830000000,  0.746694870000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.346464170000000,  0.983362960000000,  0.746694870000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.316696300000000,  0.303565460000000,  0.919971800000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.696434540000000,  0.013130840000000,  0.919971800000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.016637040000000,  0.363101210000000,  0.746694870000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Pt # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 43  - symbol: Pt # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 43  - symbol: Pt # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 43displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0266864500000000, -0.0000299200000000, -0.0002097800000000 ]  - [   0.0000862200000000,  0.0000402800000000,  0.0011655300000000 ]  - [  -0.0000259200000000, -0.0000446500000000, -0.0005552300000000 ]  - [  -0.0000282100000000,  0.0001364100000000, -0.0005917700000000 ]  - [   0.0075795600000000,  0.0004666500000000, -0.0079463800000000 ]  - [   0.0000314700000000, -0.0050342300000000,  0.0048851800000000 ]  - [  -0.0000575300000000,  0.0000037300000000, -0.0000109800000000 ]  - [  -0.0010174400000000,  0.0042176300000000,  0.0031051900000000 ]  - [   0.0000223400000000, -0.0000017700000000,  0.0000029100000000 ]  - [  -0.0000152300000000, -0.0000230900000000,  0.0000091500000000 ]  - [  -0.0000042300000000, -0.0000153600000000,  0.0000052900000000 ]  - [   0.0000239200000000,  0.0000039800000000,  0.0000072600000000 ]  - [  -0.0000026700000000,  0.0000175500000000, -0.0000163700000000 ]  - [   0.0000015800000000,  0.0000159400000000, -0.0000141500000000 ]  - [   0.0000200600000000,  0.0000064100000000, -0.0000005300000000 ]  - [  -0.0000018500000000, -0.0000178500000000, -0.0000090000000000 ]  - [   0.0000197100000000, -0.0000042600000000,  0.0000177600000000 ]  - [  -0.0009786300000000,  0.0035676100000000,  0.0039678600000000 ]  - [   0.0050787600000000,  0.0002264500000000, -0.0070126500000000 ]  - [  -0.0008147000000000, -0.0033460000000000,  0.0030586100000000 ]  - [   0.0000875300000000, -0.0000919200000000, -0.0006292200000000 ]  - [  -0.0000197500000000,  0.0000258600000000, -0.0003596900000000 ]  - [   0.0045363100000000, -0.0000325900000000, -0.0000135500000000 ]  - [   0.0001270000000000,  0.0000180600000000,  0.0009599800000000 ]  - [   0.0002324400000000, -0.0004744000000000, -0.0000749400000000 ]  - [   0.0016888500000000,  0.0023274100000000, -0.0012729600000000 ]  - [   0.0042309800000000, -0.0011316000000000,  0.0011998200000000 ]  - [  -0.0005875300000000,  0.0000557700000000,  0.0001024900000000 ]  - [   0.0002593500000000,  0.0004605800000000, -0.0000736200000000 ]  - [   0.0003984900000000, -0.0016301300000000,  0.0003447700000000 ]  - [  -0.0000066000000000,  0.0000529000000000,  0.0000092800000000 ]  - [   0.0000358300000000, -0.0000041700000000,  0.0000421700000000 ]  - [   0.0000225200000000, -0.0000788200000000, -0.0000383700000000 ]  - [  -0.0000141100000000, -0.0000129400000000,  0.0000000400000000 ]  - [  -0.0000940800000000, -0.0000163400000000, -0.0000582000000000 ]  - 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