# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4e8711b-3cf5-4792-95fd-ca75f59f6b73/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 6565](https://mdr.nims.go.jp/datasets/5704f900-eb17-4f1a-af68-043bb922b61c)

## 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:  - [     8.868606870000001,    -0.000000010000000,     0.012626920000000 ] # a  - [     0.000000000000000,     8.804260050000000,    -0.000000090000000 ] # b  - [    -8.856207910000000,    -0.000000110000000,    12.243153230000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.180353960000000,  0.205208190000000,  0.757039810000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.819646140000000,  0.705208290000000,  0.742960220000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.819646040000000,  0.794791810000000,  0.242960190000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.180353860000000,  0.294791710000000,  0.257039780000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.877385660000000,  0.081842880000000,  0.800566340000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.122614310000000,  0.581842860000000,  0.699433650000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.122614340000000,  0.918157120000000,  0.199433660000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.877385690000000,  0.418157140000000,  0.300566350000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.468485250000000,  0.231487270000000,  0.679125420000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.531514750000000,  0.731487270000000,  0.820874580000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.531514750000000,  0.768512730000000,  0.320874580000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.468485250000000,  0.268512730000000,  0.179125420000000 ]    mass: 6.941000  - symbol: O  # 13    coordinates: [  0.835220490000000,  0.223359590000000,  0.691900870000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.164779510000000,  0.723359590000000,  0.808099130000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.164779510000000,  0.776640410000000,  0.308099130000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.835220490000000,  0.276640410000000,  0.191900870000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.464845290000000,  0.244182070000000,  0.810006950000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.535154710000000,  0.744182080000000,  0.689993050000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.535154710000000,  0.755817930000000,  0.189993050000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.464845290000000,  0.255817920000000,  0.310006950000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.049057400000000,  0.374151030000000,  0.943154160000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.950942610000000,  0.874151040000000,  0.556845840000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.950942600000000,  0.625848970000000,  0.056845840000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.049057390000000,  0.125848960000000,  0.443154160000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.236643440000000,  0.337477020000000,  0.571517740000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.763356560000000,  0.837477020000000,  0.928482260000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.763356560000000,  0.662522980000000,  0.428482260000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.236643440000000,  0.162522980000000,  0.071517740000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.022189420000000,  0.196174390000000,  0.597126390000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.977810600000000,  0.696174390000000,  0.902873620000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.977810580000000,  0.803825610000000,  0.402873610000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.022189400000000,  0.303825610000000,  0.097126380000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.886865350000000,  0.136652830000000,  0.929245730000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.113134650000000,  0.636652830000000,  0.570754260000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.113134650000000,  0.863347170000000,  0.070754270000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.886865350000000,  0.363347170000000,  0.429245740000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.683658550000000,  0.406074460000000,  0.534187550000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.316341450000000,  0.906074440000000,  0.965812440000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.316341450000000,  0.593925540000000,  0.465812450000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.683658550000000,  0.093925560000000,  0.034187560000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.615540090000000,  0.438006090000000,  0.963017830000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.384459900000000,  0.938006080000000,  0.536982160000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.384459910000000,  0.561993910000000,  0.036982170000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.615540100000000,  0.061993920000000,  0.463017840000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.096377960000000,  0.009394480000000,  0.777157070000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.903622030000000,  0.509394500000000,  0.722842930000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.903622040000000,  0.990605520000000,  0.222842930000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.096377970000000,  0.490605500000000,  0.277157070000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.574693580000000,  0.029593990000000,  0.731300020000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.425306400000000,  0.529593980000000,  0.768699980000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.425306420000000,  0.970406010000000,  0.268699980000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.574693600000000,  0.470406020000000,  0.231300020000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.261809620000000,  0.399844010000000,  0.835246250000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.738190370000000,  0.899844040000000,  0.664753740000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.738190380000000,  0.600155990000000,  0.164753750000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.261809630000000,  0.100155960000000,  0.335246260000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.593834670000000,  0.405561000000000,  0.665518150000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.406165320000000,  0.905561010000000,  0.834481850000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.406165330000000,  0.594439000000000,  0.334481850000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.593834680000000,  0.094438990000000,  0.165518150000000 ]    mass: 15.999400  - symbol: P  # 61    coordinates: [  0.047330060000000,  0.254907810000000,  0.510227460000000 ]    mass: 30.973762  - symbol: P  # 62    coordinates: [  0.952669940000000,  0.754907810000000,  0.989772540000000 ]    mass: 30.973762  - symbol: P  # 63    coordinates: [  0.952669940000000,  0.745092190000000,  0.489772540000000 ]    mass: 30.973762  - symbol: P  # 64    coordinates: [  0.047330060000000,  0.245092190000000,  0.010227460000000 ]    mass: 30.973762  - symbol: P  # 65    coordinates: [  0.754103660000000,  0.384957730000000,  0.653459300000000 ]    mass: 30.973762  - symbol: P  # 66    coordinates: [  0.245896340000000,  0.884957720000000,  0.846540700000000 ]    mass: 30.973762  - symbol: P  # 67    coordinates: [  0.245896340000000,  0.615042270000000,  0.346540700000000 ]    mass: 30.973762  - symbol: P  # 68    coordinates: [  0.754103660000000,  0.115042280000000,  0.153459300000000 ]    mass: 30.973762  - symbol: P  # 69    coordinates: [  0.448760260000000,  0.404072160000000,  0.847631850000000 ]    mass: 30.973762  - symbol: P  # 70    coordinates: [  0.551239740000000,  0.904072170000000,  0.652368160000000 ]    mass: 30.973762  - symbol: P  # 71    coordinates: [  0.551239740000000,  0.595927840000000,  0.152368150000000 ]    mass: 30.973762  - symbol: P  # 72    coordinates: [  0.448760260000000,  0.095927830000000,  0.347631840000000 ]    mass: 30.973762  - symbol: Sc # 73    coordinates: [  0.861020160000000,  0.034438490000000,  0.606694100000000 ]    mass: 44.955912  - symbol: Sc # 74    coordinates: [  0.138979840000000,  0.534438480000000,  0.893305900000000 ]    mass: 44.955912  - symbol: Sc # 75    coordinates: [  0.138979840000000,  0.965561510000000,  0.393305900000000 ]    mass: 44.955912  - symbol: Sc # 76    coordinates: [  0.861020160000000,  0.465561520000000,  0.106694100000000 ]    mass: 44.955912  - symbol: Sc # 77    coordinates: [  0.636944540000000,  0.047708290000000,  0.892587250000000 ]    mass: 44.955912  - symbol: Sc # 78    coordinates: [  0.363055470000000,  0.547708280000000,  0.607412750000000 ]    mass: 44.955912  - symbol: Sc # 79    coordinates: [  0.363055460000000,  0.952291710000000,  0.107412750000000 ]    mass: 44.955912  - symbol: Sc # 80    coordinates: [  0.636944530000000,  0.452291720000000,  0.392587250000000 ]    mass: 44.955912  reciprocal_lattice: # without 2pi  - [     0.112641271704831,     0.000000000832917,     0.081480195724446 ] # a*  - [     0.000000000126488,     0.113581379277864,     0.000000001111981 ] # b*  - [    -0.000116172059583,     0.000000000834083,     0.081594270472673 ] # c*unit_cell:  lattice:  - [     8.868606870000001,    -0.000000010000000,     0.012626920000000 ] # a  - [     0.000000000000000,     8.804260050000000,    -0.000000090000000 ] # b  - [    -8.856207910000000,    -0.000000110000000,    12.243153230000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.180353960000000,  0.205208190000000,  0.757039810000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.819646140000000,  0.705208290000000,  0.742960220000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.819646040000000,  0.794791810000000,  0.242960190000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.180353860000000,  0.294791710000000,  0.257039780000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.877385660000000,  0.081842880000000,  0.800566340000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.122614310000000,  0.581842860000000,  0.699433650000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.122614340000000,  0.918157120000000,  0.199433660000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.877385690000000,  0.418157140000000,  0.300566350000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.468485250000000,  0.231487270000000,  0.679125420000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.531514750000000,  0.731487270000000,  0.820874580000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.531514750000000,  0.768512730000000,  0.320874580000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.468485250000000,  0.268512730000000,  0.179125420000000 ]    mass: 6.941000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.835220490000000,  0.223359590000000,  0.691900870000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.164779510000000,  0.723359590000000,  0.808099130000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.164779510000000,  0.776640410000000,  0.308099130000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.835220490000000,  0.276640410000000,  0.191900870000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.464845290000000,  0.244182070000000,  0.810006950000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.535154710000000,  0.744182080000000,  0.689993050000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.535154710000000,  0.755817930000000,  0.189993050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.464845290000000,  0.255817920000000,  0.310006950000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.049057400000000,  0.374151030000000,  0.943154160000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.950942610000000,  0.874151040000000,  0.556845840000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.950942600000000,  0.625848970000000,  0.056845840000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.049057390000000,  0.125848960000000,  0.443154160000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.236643440000000,  0.337477020000000,  0.571517740000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.763356560000000,  0.837477020000000,  0.928482260000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.763356560000000,  0.662522980000000,  0.428482260000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.236643440000000,  0.162522980000000,  0.071517740000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.022189420000000,  0.196174390000000,  0.597126390000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.977810600000000,  0.696174390000000,  0.902873620000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.977810580000000,  0.803825610000000,  0.402873610000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.022189400000000,  0.303825610000000,  0.097126380000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.886865350000000,  0.136652830000000,  0.929245730000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.113134650000000,  0.636652830000000,  0.570754260000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.113134650000000,  0.863347170000000,  0.070754270000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.886865350000000,  0.363347170000000,  0.429245740000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.683658550000000,  0.406074460000000,  0.534187550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.316341450000000,  0.906074440000000,  0.965812440000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.316341450000000,  0.593925540000000,  0.465812450000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.683658550000000,  0.093925560000000,  0.034187560000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.615540090000000,  0.438006090000000,  0.963017830000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.384459900000000,  0.938006080000000,  0.536982160000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.384459910000000,  0.561993910000000,  0.036982170000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.615540100000000,  0.061993920000000,  0.463017840000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.096377960000000,  0.009394480000000,  0.777157070000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.903622030000000,  0.509394500000000,  0.722842930000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.903622040000000,  0.990605520000000,  0.222842930000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.096377970000000,  0.490605500000000,  0.277157070000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.574693580000000,  0.029593990000000,  0.731300020000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.425306400000000,  0.529593980000000,  0.768699980000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.425306420000000,  0.970406010000000,  0.268699980000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.574693600000000,  0.470406020000000,  0.231300020000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.261809620000000,  0.399844010000000,  0.835246250000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.738190370000000,  0.899844040000000,  0.664753740000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.738190380000000,  0.600155990000000,  0.164753750000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.261809630000000,  0.100155960000000,  0.335246260000000 ]    mass: 15.999400    reduced_to: 56  - 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