# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec2db92c-2a52-4684-ba8a-2b7ec7599179/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 K3Sc(PO4)2 / P-3 (147) / materials id 17035](https://mdr.nims.go.jp/datasets/f9e85d28-2d03-4575-92dc-e4b9f069375b)

## 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: "P-3"  number: 147  Hall_symbol: "-P 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.475711199999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.737855600000000,     8.206206610000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.632675650000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.488158740000000,  0.154015090000000,  0.199601090000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.845984910000000,  0.334143670000000,  0.199601090000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.665856330000000,  0.511841260000000,  0.199601090000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.511841260000000,  0.845984910000000,  0.800398910000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.154015090000000,  0.665856330000000,  0.800398910000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.334143670000000,  0.488158740000000,  0.800398910000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.337722440000000,  0.855172680000000,  0.111769730000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.144827320000000,  0.482549750000000,  0.111769730000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.517450250000000,  0.662277560000000,  0.111769730000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.662277560000000,  0.144827320000000,  0.888230270000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.855172680000000,  0.517450250000000,  0.888230270000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.482549750000000,  0.337722440000000,  0.888230270000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.182456270000000,  0.006606250000000,  0.158552210000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.993393750000000,  0.175850020000000,  0.158552210000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.824149980000000,  0.817543730000000,  0.158552210000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.817543730000000,  0.993393750000000,  0.841447790000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.006606250000000,  0.824149980000000,  0.841447790000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.175850020000000,  0.182456270000000,  0.841447790000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.366649880000000,  0.300460480000000,  0.584879350000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.933810590000000,  0.633350120000000,  0.584879350000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.699539520000000,  0.066189410000000,  0.584879350000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.633350120000000,  0.699539520000000,  0.415120650000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.066189410000000,  0.366649880000000,  0.415120650000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.300460480000000,  0.933810590000000,  0.415120650000000 ]    mass: 15.999400  - symbol: P  # 25    coordinates: [  0.327975190000000,  0.987898490000000,  0.224483030000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.012101510000000,  0.340076700000000,  0.224483030000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.659923300000000,  0.672024810000000,  0.224483030000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.672024810000000,  0.012101510000000,  0.775516970000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.987898490000000,  0.659923300000000,  0.775516970000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.340076700000000,  0.327975190000000,  0.775516970000000 ]    mass: 30.973762  - symbol: K  # 31    coordinates: [  0.334581870000000,  0.001797040000000,  0.754317850000000 ]    mass: 39.098300  - symbol: K  # 32    coordinates: [  0.998202960000000,  0.332784820000000,  0.754317850000000 ]    mass: 39.098300  - symbol: K  # 33    coordinates: [  0.667215180000000,  0.665418130000000,  0.754317850000000 ]    mass: 39.098300  - symbol: K  # 34    coordinates: [  0.665418130000000,  0.998202960000000,  0.245682150000000 ]    mass: 39.098300  - symbol: K  # 35    coordinates: [  0.001797040000000,  0.667215180000000,  0.245682150000000 ]    mass: 39.098300  - symbol: K  # 36    coordinates: [  0.332784820000000,  0.334581870000000,  0.245682150000000 ]    mass: 39.098300  - symbol: K  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.495676900000000 ]    mass: 39.098300  - symbol: K  # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.504323100000000 ]    mass: 39.098300  - symbol: K  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Sc # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.968472180000000 ]    mass: 44.955912  - symbol: Sc # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.031527820000000 ]    mass: 44.955912  - symbol: Sc # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  reciprocal_lattice: # without 2pi  - [     0.105532975720071,     0.060929492000689,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.121858984001379,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.131015655040968 ] # c*unit_cell:  lattice:  - [     9.475711199999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.737855600000000,     8.206206610000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.632675650000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.488158740000000,  0.154015090000000,  0.199601090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.845984910000000,  0.334143670000000,  0.199601090000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.665856330000000,  0.511841260000000,  0.199601090000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.511841260000000,  0.845984910000000,  0.800398910000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.154015090000000,  0.665856330000000,  0.800398910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.334143670000000,  0.488158740000000,  0.800398910000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.337722440000000,  0.855172680000000,  0.111769730000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.144827320000000,  0.482549750000000,  0.111769730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.517450250000000,  0.662277560000000,  0.111769730000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.662277560000000,  0.144827320000000,  0.888230270000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.855172680000000,  0.517450250000000,  0.888230270000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.482549750000000,  0.337722440000000,  0.888230270000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.182456270000000,  0.006606250000000,  0.158552210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.993393750000000,  0.175850020000000,  0.158552210000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.824149980000000,  0.817543730000000,  0.158552210000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.817543730000000,  0.993393750000000,  0.841447790000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.006606250000000,  0.824149980000000,  0.841447790000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.175850020000000,  0.182456270000000,  0.841447790000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.366649880000000,  0.300460480000000,  0.584879350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.933810590000000,  0.633350120000000,  0.584879350000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.699539520000000,  0.066189410000000,  0.584879350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.633350120000000,  0.699539520000000,  0.415120650000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.066189410000000,  0.366649880000000,  0.415120650000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.300460480000000,  0.933810590000000,  0.415120650000000 ]    mass: 15.999400    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.327975190000000,  0.987898490000000,  0.224483030000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.012101510000000,  0.340076700000000,  0.224483030000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.659923300000000,  0.672024810000000,  0.224483030000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.672024810000000,  0.012101510000000,  0.775516970000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.987898490000000,  0.659923300000000,  0.775516970000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.340076700000000,  0.327975190000000,  0.775516970000000 ]    mass: 30.973762    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.334581870000000,  0.001797040000000,  0.754317850000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.998202960000000,  0.332784820000000,  0.754317850000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.667215180000000,  0.665418130000000,  0.754317850000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.665418130000000,  0.998202960000000,  0.245682150000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.001797040000000,  0.667215180000000,  0.245682150000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.332784820000000,  0.334581870000000,  0.245682150000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.495676900000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.504323100000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 39  - symbol: Sc # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.968472180000000 ]    mass: 44.955912    reduced_to: 40  - symbol: Sc # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.031527820000000 ]    mass: 44.955912    reduced_to: 41  - symbol: Sc # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 42supercell:  lattice:  - [     9.475711199999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.737855600000000,     8.206206610000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.265351300000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.488158740000000,  0.154015090000000,  0.099800545000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.488158740000000,  0.154015090000000,  0.599800545000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.845984910000000,  0.334143670000000,  0.099800545000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.845984910000000,  0.334143670000000,  0.599800545000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.665856330000000,  0.511841260000000,  0.099800545000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.665856330000000,  0.511841260000000,  0.599800545000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.511841260000000,  0.845984910000000,  0.400199455000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.511841260000000,  0.845984910000000,  0.900199455000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.154015090000000,  0.665856330000000,  0.400199455000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.154015090000000,  0.665856330000000,  0.900199455000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.334143670000000,  0.488158740000000,  0.400199455000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.334143670000000,  0.488158740000000,  0.900199455000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.337722440000000,  0.855172680000000,  0.055884865000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.337722440000000,  0.855172680000000,  0.555884865000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.144827320000000,  0.482549750000000,  0.055884865000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.144827320000000,  0.482549750000000,  0.555884865000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.517450250000000,  0.662277560000000,  0.055884865000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.517450250000000,  0.662277560000000,  0.555884865000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.662277560000000,  0.144827320000000,  0.444115135000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.662277560000000,  0.144827320000000,  0.944115135000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.855172680000000,  0.517450250000000,  0.444115135000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.855172680000000,  0.517450250000000,  0.944115135000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.482549750000000,  0.337722440000000,  0.444115135000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.482549750000000,  0.337722440000000,  0.944115135000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.182456270000000,  0.006606250000000,  0.079276105000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.182456270000000,  0.006606250000000,  0.579276105000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.993393750000000,  0.175850020000000,  0.079276105000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.993393750000000,  0.175850020000000,  0.579276105000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.824149980000000,  0.817543730000000,  0.079276105000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.824149980000000,  0.817543730000000,  0.579276105000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.817543730000000,  0.993393750000000,  0.420723895000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.817543730000000,  0.993393750000000,  0.920723895000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.006606250000000,  0.824149980000000,  0.420723895000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.006606250000000,  0.824149980000000,  0.920723895000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.175850020000000,  0.182456270000000,  0.420723895000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.175850020000000,  0.182456270000000,  0.920723895000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.366649880000000,  0.300460480000000,  0.292439675000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.366649880000000,  0.300460480000000,  0.792439675000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.933810590000000,  0.633350120000000,  0.292439675000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.933810590000000,  0.633350120000000,  0.792439675000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.699539520000000,  0.066189410000000,  0.292439675000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.699539520000000,  0.066189410000000,  0.792439675000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.633350120000000,  0.699539520000000,  0.207560325000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.633350120000000,  0.699539520000000,  0.707560325000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.066189410000000,  0.366649880000000,  0.207560325000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.066189410000000,  0.366649880000000,  0.707560325000000 ]    mass: 15.999400    reduced_to: 45  - 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