# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a41f7b0-a6d0-4aa1-871c-8ecf9ca05100/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 La(PO3)3 / C222_1 (20) / materials id 9646](https://mdr.nims.go.jp/datasets/ecc20d3c-0cb9-45ba-acd4-2c29a81e9307)

## 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: "C222_1"  number: 20  Hall_symbol: "C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.318386075000000,    -5.652497110000000,     0.000000000000000 ] # a  - [     4.318386075000000,     5.652497110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.409799190000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.470310200000000,  0.252645900000000,  0.041434680000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.529689800000000,  0.747354100000000,  0.541434680000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.252645900000000,  0.470310200000000,  0.958565320000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.747354100000000,  0.529689800000000,  0.458565320000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.526100720000000,  0.779756640000000,  0.964142150000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.473899280000000,  0.220243360000000,  0.464142150000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.779756640000000,  0.526100720000000,  0.035857850000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.220243360000000,  0.473899280000000,  0.535857850000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.624196140000000,  0.375803860000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.375803860000000,  0.624196140000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.864809490000000,  0.826409470000000,  0.667131960000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.135190510000000,  0.173590530000000,  0.167131960000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.826409470000000,  0.864809490000000,  0.332868040000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.173590530000000,  0.135190510000000,  0.832868040000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.825683880000000,  0.217850080000000,  0.540973490000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.174316120000000,  0.782149920000000,  0.040973490000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.217850080000000,  0.825683880000000,  0.459026510000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.782149920000000,  0.174316120000000,  0.959026510000000 ]    mass: 15.999400  - symbol: P  # 19    coordinates: [  0.683326400000000,  0.334376300000000,  0.952135830000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.316673600000000,  0.665623700000000,  0.452135830000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.334376300000000,  0.683326400000000,  0.047864170000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.665623700000000,  0.316673600000000,  0.547864170000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.251657930000000,  0.251657930000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.748342070000000,  0.748342070000000,  0.500000000000000 ]    mass: 30.973762  - symbol: La # 25    coordinates: [  0.874734490000000,  0.874734490000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 26    coordinates: [  0.125265510000000,  0.125265510000000,  0.500000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.115783996918339,    -0.088456480431531,     0.000000000000000 ] # a*  - [     0.115783996918339,     0.088456480431531,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.134956423832587 ] # c*unit_cell:  lattice:  - [     8.636772150000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.304994219999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.409799190000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.361478050000000,  0.891167850000000,  0.041434680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.638521950000000,  0.108832150000000,  0.541434680000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.361478050000000,  0.108832150000000,  0.958565320000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.638521950000000,  0.891167850000000,  0.458565320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.652928680000000,  0.126827960000000,  0.964142150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.347071320000000,  0.873172040000000,  0.464142150000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.652928680000000,  0.873172040000000,  0.035857850000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.347071320000000,  0.126827960000000,  0.535857850000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.875803860000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.124196140000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.845609480000000,  0.980799990000000,  0.667131960000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.154390520000000,  0.019200010000000,  0.167131960000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.845609480000000,  0.019200010000000,  0.332868040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.154390520000000,  0.980799990000000,  0.832868040000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.521766980000000,  0.696083100000000,  0.540973490000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.478233020000000,  0.303916900000000,  0.040973490000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.521766980000000,  0.303916900000000,  0.459026510000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.478233020000000,  0.696083100000000,  0.959026510000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.861478050000000,  0.391167850000000,  0.041434680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.138521950000000,  0.608832150000000,  0.541434680000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.861478050000000,  0.608832150000000,  0.958565320000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.138521950000000,  0.391167850000000,  0.458565320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.152928680000000,  0.626827960000000,  0.964142150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.847071320000000,  0.373172040000000,  0.464142150000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.152928680000000,  0.373172040000000,  0.035857850000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.847071320000000,  0.626827960000000,  0.535857850000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.375803860000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.624196140000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.345609480000000,  0.480799990000000,  0.667131960000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 30    coordinates: [  0.654390520000000,  0.519200010000000,  0.167131960000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 31    coordinates: [  0.345609480000000,  0.519200010000000,  0.332868040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 32    coordinates: [  0.654390520000000,  0.480799990000000,  0.832868040000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 33    coordinates: [  0.021766980000000,  0.196083100000000,  0.540973490000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 34    coordinates: [  0.978233020000000,  0.803916900000000,  0.040973490000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 35    coordinates: [  0.021766980000000,  0.803916900000000,  0.459026510000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 36    coordinates: [  0.978233020000000,  0.196083100000000,  0.959026510000000 ]    mass: 15.999400    reduced_to: 18  - symbol: P  # 37    coordinates: [  0.508851350000000,  0.825524950000000,  0.952135830000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.491148650000000,  0.174475050000000,  0.452135830000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.508851350000000,  0.174475050000000,  0.047864170000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.491148650000000,  0.825524950000000,  0.547864170000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 41    coordinates: [  0.251657930000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.748342070000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 43    coordinates: [  0.008851350000000,  0.325524950000000,  0.952135830000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 44    coordinates: [  0.991148650000000,  0.674475050000000,  0.452135830000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 45    coordinates: [  0.008851350000000,  0.674475050000000,  0.047864170000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 46    coordinates: [  0.991148650000000,  0.325524950000000,  0.547864170000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 47    coordinates: [  0.751657930000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 48    coordinates: [  0.248342070000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 42  - symbol: La # 49    coordinates: [  0.874734490000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 50    coordinates: [  0.125265510000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 50  - symbol: La # 51    coordinates: [  0.374734490000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 52    coordinates: [  0.625265510000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 50supercell:  lattice:  - [     8.636772150000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.304994219999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.819598380000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.361478050000000,  0.891167850000000,  0.020717340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.361478050000000,  0.891167850000000,  0.520717340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.638521950000000,  0.108832150000000,  0.270717340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.638521950000000,  0.108832150000000,  0.770717340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.361478050000000,  0.108832150000000,  0.479282660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.361478050000000,  0.108832150000000,  0.979282660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.638521950000000,  0.891167850000000,  0.229282660000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.638521950000000,  0.891167850000000,  0.729282660000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.652928680000000,  0.126827960000000,  0.482071075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.652928680000000,  0.126827960000000,  0.982071075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.347071320000000,  0.873172040000000,  0.232071075000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.347071320000000,  0.873172040000000,  0.732071075000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.652928680000000,  0.873172040000000,  0.017928925000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.652928680000000,  0.873172040000000,  0.517928925000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.347071320000000,  0.126827960000000,  0.267928925000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.347071320000000,  0.126827960000000,  0.767928925000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.875803860000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.875803860000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.124196140000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.124196140000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.845609480000000,  0.980799990000000,  0.333565980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.845609480000000,  0.980799990000000,  0.833565980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.154390520000000,  0.019200010000000,  0.083565980000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.154390520000000,  0.019200010000000,  0.583565980000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.845609480000000,  0.019200010000000,  0.166434020000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.845609480000000,  0.019200010000000,  0.666434020000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.154390520000000,  0.980799990000000,  0.416434020000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.154390520000000,  0.980799990000000,  0.916434020000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.521766980000000,  0.696083100000000,  0.270486745000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.521766980000000,  0.696083100000000,  0.770486745000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.478233020000000,  0.303916900000000,  0.020486745000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.478233020000000,  0.303916900000000,  0.520486745000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.521766980000000,  0.303916900000000,  0.229513255000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.521766980000000,  0.303916900000000,  0.729513255000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.478233020000000,  0.696083100000000,  0.479513255000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.478233020000000,  0.696083100000000,  0.979513255000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.861478050000000,  0.391167850000000,  0.020717340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.861478050000000,  0.391167850000000,  0.520717340000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.138521950000000,  0.608832150000000,  0.270717340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 40    coordinates: [  0.138521950000000,  0.608832150000000,  0.770717340000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 41    coordinates: [  0.861478050000000,  0.608832150000000,  0.479282660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 42    coordinates: [  0.861478050000000,  0.608832150000000,  0.979282660000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 43    coordinates: [  0.138521950000000,  0.391167850000000,  0.229282660000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 44    coordinates: [  0.138521950000000,  0.391167850000000,  0.729282660000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 45    coordinates: [  0.152928680000000,  0.626827960000000,  0.482071075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 46    coordinates: [  0.152928680000000,  0.626827960000000,  0.982071075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 47    coordinates: [  0.847071320000000,  0.373172040000000,  0.232071075000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 48    coordinates: [  0.847071320000000,  0.373172040000000,  0.732071075000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 49    coordinates: [  0.152928680000000,  0.373172040000000,  0.017928925000000 ]    mass: 15.999400    reduced_to: 13  - 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