# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c4b2c75-c7ce-4351-8b18-24cabc1c0172/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 Li3Sc2(PO4)3 / P2_1/c (14) / materials id 774742](https://mdr.nims.go.jp/datasets/2b894843-1e52-4b26-b430-d11a05a0ad9f)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.807179400000001,     0.000000000000000,    -0.019196880000000 ] # a  - [     0.000000000000000,     8.831972759999999,     0.000000000000000 ] # b  - [    -8.722769680000001,     0.000000000000000,    12.378119679999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.988904580000000,  0.232092800000000,  0.182959770000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.402279590000000,  0.731748960000000,  0.180932340000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.768266690000000,  0.072496070000000,  0.213311690000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.231733310000000,  0.572496070000000,  0.286688310000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.597720410000000,  0.231748960000000,  0.319067660000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.011095420000000,  0.732092800000000,  0.317040230000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.402279590000000,  0.768251040000000,  0.680932340000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.988904580000000,  0.267907200000000,  0.682959770000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.768266690000000,  0.427503930000000,  0.713311690000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.231733310000000,  0.927503930000000,  0.786688310000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.597720410000000,  0.268251040000000,  0.819067660000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.011095420000000,  0.767907200000000,  0.817040230000000 ]    mass: 6.941000  - symbol: Sc # 13    coordinates: [  0.845340520000000,  0.543022370000000,  0.106339700000000 ]    mass: 44.955912  - symbol: Sc # 14    coordinates: [  0.353956930000000,  0.047698790000000,  0.110278740000000 ]    mass: 44.955912  - symbol: Sc # 15    coordinates: [  0.646043070000000,  0.547698790000000,  0.389721260000000 ]    mass: 44.955912  - symbol: Sc # 16    coordinates: [  0.154659480000000,  0.043022370000000,  0.393660300000000 ]    mass: 44.955912  - symbol: Sc # 17    coordinates: [  0.353956930000000,  0.452301210000000,  0.610278740000000 ]    mass: 44.955912  - symbol: Sc # 18    coordinates: [  0.845340520000000,  0.956977630000000,  0.606339700000000 ]    mass: 44.955912  - symbol: Sc # 19    coordinates: [  0.646043070000000,  0.952301210000000,  0.889721260000000 ]    mass: 44.955912  - symbol: Sc # 20    coordinates: [  0.154659480000000,  0.456977630000000,  0.893660300000000 ]    mass: 44.955912  - symbol: P  # 21    coordinates: [  0.443592070000000,  0.757916920000000,  0.994792640000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.556407930000000,  0.242083080000000,  0.005207360000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.046913930000000,  0.890226070000000,  0.151325290000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.255103060000000,  0.405409440000000,  0.149703440000000 ]    mass: 30.973762  - symbol: P  # 25    coordinates: [  0.953086070000000,  0.390226070000000,  0.348674710000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.744896940000000,  0.905409440000000,  0.350296560000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.556407930000000,  0.257916920000000,  0.505207360000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.443592070000000,  0.742083080000000,  0.494792640000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.255103060000000,  0.094590560000000,  0.649703440000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.046913930000000,  0.609773930000000,  0.651325290000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.744896940000000,  0.594590560000000,  0.850296560000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.953086070000000,  0.109773930000000,  0.848674710000000 ]    mass: 30.973762  - symbol: O  # 33    coordinates: [  0.880077380000000,  0.910235390000000,  0.033244640000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.184302870000000,  0.444075610000000,  0.034021620000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.539332110000000,  0.129963480000000,  0.077204940000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.612836440000000,  0.653490690000000,  0.057546050000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.422196000000000,  0.840166780000000,  0.076860390000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.739226130000000,  0.330512160000000,  0.083178750000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.097184320000000,  0.407920550000000,  0.166727400000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.232050550000000,  0.899590320000000,  0.162624120000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.033930910000000,  0.730890800000000,  0.191499680000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.349878470000000,  0.248934760000000,  0.182491250000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.037060150000000,  0.016100460000000,  0.219757970000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.391959330000000,  0.530467530000000,  0.227916850000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.608040670000000,  0.030467530000000,  0.272083150000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.962939850000000,  0.516100460000000,  0.280242030000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.966069090000000,  0.230890800000000,  0.308500320000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.650121530000000,  0.748934760000000,  0.317508750000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.902815680000000,  0.907920550000000,  0.333272600000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.767949450000000,  0.399590320000000,  0.337375880000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.577804000000000,  0.340166780000000,  0.423139610000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.260773870000000,  0.830512160000000,  0.416821250000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.387163560000000,  0.153490690000000,  0.442453950000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.460667890000000,  0.629963480000000,  0.422795060000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.815697130000000,  0.944075610000000,  0.465978380000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.119922620000000,  0.410235390000000,  0.466755360000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.880077380000000,  0.589764610000000,  0.533244640000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.184302870000000,  0.055924390000000,  0.534021620000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.539332110000000,  0.370036520000000,  0.577204940000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.612836440000000,  0.846509310000000,  0.557546050000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.422196000000000,  0.659833220000000,  0.576860390000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.739226130000000,  0.169487840000000,  0.583178750000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.232050550000000,  0.600409680000000,  0.662624120000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.097184320000000,  0.092079450000000,  0.666727400000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.349878470000000,  0.251065240000000,  0.682491250000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.033930910000000,  0.769109200000000,  0.691499680000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.391959330000000,  0.969532470000000,  0.727916850000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.037060150000000,  0.483899540000000,  0.719757970000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.608040670000000,  0.469532470000000,  0.772083150000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.962939850000000,  0.983899540000000,  0.780242030000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.650121530000000,  0.751065240000000,  0.817508750000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.966069090000000,  0.269109200000000,  0.808500320000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.767949450000000,  0.100409680000000,  0.837375880000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.902815680000000,  0.592079450000000,  0.833272600000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.577804000000000,  0.159833220000000,  0.923139610000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.260773870000000,  0.669487840000000,  0.916821250000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.460667890000000,  0.870036520000000,  0.922795060000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.387163560000000,  0.346509310000000,  0.942453950000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.815697130000000,  0.555924390000000,  0.965978380000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.119922620000000,  0.089764610000000,  0.966755360000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.113718402415414,     0.000000000000000,     0.080136519785791 ] # a*  - [     0.000000000000000,     0.113224986894095,     0.000000000000000 ] # b*  - [     0.000176362693317,     0.000000000000000,     0.080911996090342 ] # c*unit_cell:  lattice:  - [     8.807179400000001,     0.000000000000000,    -0.019196880000000 ] # a  - [     0.000000000000000,     8.831972759999999,     0.000000000000000 ] # b  - [    -8.722769680000001,     0.000000000000000,    12.378119679999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.988904580000000,  0.232092800000000,  0.182959770000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.402279590000000,  0.731748960000000,  0.180932340000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.768266690000000,  0.072496070000000,  0.213311690000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.231733310000000,  0.572496070000000,  0.286688310000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.597720410000000,  0.231748960000000,  0.319067660000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.011095420000000,  0.732092800000000,  0.317040230000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.402279590000000,  0.768251040000000,  0.680932340000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.988904580000000,  0.267907200000000,  0.682959770000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.768266690000000,  0.427503930000000,  0.713311690000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.231733310000000,  0.927503930000000,  0.786688310000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.597720410000000,  0.268251040000000,  0.819067660000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.011095420000000,  0.767907200000000,  0.817040230000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Sc # 13    coordinates: [  0.845340520000000,  0.543022370000000,  0.106339700000000 ]    mass: 44.955912    reduced_to: 13  - symbol: Sc # 14    coordinates: [  0.353956930000000,  0.047698790000000,  0.110278740000000 ]    mass: 44.955912    reduced_to: 14  - symbol: Sc # 15    coordinates: [  0.646043070000000,  0.547698790000000,  0.389721260000000 ]    mass: 44.955912    reduced_to: 15  - symbol: Sc # 16    coordinates: [  0.154659480000000,  0.043022370000000,  0.393660300000000 ]    mass: 44.955912    reduced_to: 16  - symbol: Sc # 17    coordinates: [  0.353956930000000,  0.452301210000000,  0.610278740000000 ]    mass: 44.955912    reduced_to: 17  - symbol: Sc # 18    coordinates: [  0.845340520000000,  0.956977630000000,  0.606339700000000 ]    mass: 44.955912    reduced_to: 18  - symbol: Sc # 19    coordinates: [  0.646043070000000,  0.952301210000000,  0.889721260000000 ]    mass: 44.955912    reduced_to: 19  - symbol: Sc # 20    coordinates: [  0.154659480000000,  0.456977630000000,  0.893660300000000 ]    mass: 44.955912    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.443592070000000,  0.757916920000000,  0.994792640000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.556407930000000,  0.242083080000000,  0.005207360000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.046913930000000,  0.890226070000000,  0.151325290000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.255103060000000,  0.405409440000000,  0.149703440000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.953086070000000,  0.390226070000000,  0.348674710000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.744896940000000,  0.905409440000000,  0.350296560000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.556407930000000,  0.257916920000000,  0.505207360000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.443592070000000,  0.742083080000000,  0.494792640000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.255103060000000,  0.094590560000000,  0.649703440000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.046913930000000,  0.609773930000000,  0.651325290000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.744896940000000,  0.594590560000000,  0.850296560000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.953086070000000,  0.109773930000000,  0.848674710000000 ]    mass: 30.973762    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.880077380000000,  0.910235390000000,  0.033244640000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.184302870000000,  0.444075610000000,  0.034021620000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.539332110000000,  0.129963480000000,  0.077204940000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.612836440000000,  0.653490690000000,  0.057546050000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.422196000000000,  0.840166780000000,  0.076860390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.739226130000000,  0.330512160000000,  0.083178750000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.097184320000000,  0.407920550000000,  0.166727400000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.232050550000000,  0.899590320000000,  0.162624120000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.033930910000000,  0.730890800000000,  0.191499680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.349878470000000,  0.248934760000000,  0.182491250000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.037060150000000,  0.016100460000000,  0.219757970000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.391959330000000,  0.530467530000000,  0.227916850000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.608040670000000,  0.030467530000000,  0.272083150000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.962939850000000,  0.516100460000000,  0.280242030000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.966069090000000,  0.230890800000000,  0.308500320000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.650121530000000,  0.748934760000000,  0.317508750000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.902815680000000,  0.907920550000000,  0.333272600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.767949450000000,  0.399590320000000,  0.337375880000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.577804000000000,  0.340166780000000,  0.423139610000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.260773870000000,  0.830512160000000,  0.416821250000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.387163560000000,  0.153490690000000,  0.442453950000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.460667890000000,  0.629963480000000,  0.422795060000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.815697130000000,  0.944075610000000,  0.465978380000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.119922620000000,  0.410235390000000,  0.466755360000000 ]    mass: 15.999400    reduced_to: 56  - 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[     8.807179400000001,     0.000000000000000,    -0.019196880000000 ] # a  - [     0.000000000000000,     8.831972759999999,     0.000000000000000 ] # b  - [    -8.722769680000001,     0.000000000000000,    12.378119679999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.988904580000000,  0.232092800000000,  0.182959770000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.402279590000000,  0.731748960000000,  0.180932340000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.768266690000000,  0.072496070000000,  0.213311690000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.231733310000000,  0.572496070000000,  0.286688310000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.597720410000000,  0.231748960000000,  0.319067660000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.011095420000000,  0.732092800000000,  0.317040230000000 ]    mass: 6.941000    reduced_to: 6  - 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