# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c90ec1c9-beb6-4f3e-b99e-3046e4df5f15/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 NdP5O14 / Pmna (53) / materials id 560681](https://mdr.nims.go.jp/datasets/e9b342fa-3cbb-419a-b89c-13120351ac8f)

## 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: "Pmna"  number: 53  Hall_symbol: "-P 2ac 2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    13.079959700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.837099230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.045184350000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.000000000000000,  0.276722670000000,  0.690213740000000 ]    mass: 144.242000  - symbol: Nd # 2    coordinates: [  0.500000000000000,  0.276722670000000,  0.809786260000000 ]    mass: 144.242000  - symbol: Nd # 3    coordinates: [  0.000000000000000,  0.723277330000000,  0.309786260000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.500000000000000,  0.723277330000000,  0.190213740000000 ]    mass: 144.242000  - symbol: P  # 5    coordinates: [  0.835867020000000,  0.763197700000000,  0.950087910000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.673501290000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.835867020000000,  0.236802300000000,  0.049912090000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.335867020000000,  0.236802300000000,  0.450087910000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.664132980000000,  0.236802300000000,  0.450087910000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.000000000000000,  0.684268750000000,  0.744386300000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.297250040000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.164132980000000,  0.763197700000000,  0.950087910000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.797250040000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.500000000000000,  0.315731250000000,  0.244386300000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.173501290000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.664132980000000,  0.763197700000000,  0.549912090000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.335867020000000,  0.763197700000000,  0.549912090000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.500000000000000,  0.684268750000000,  0.755613700000000 ]    mass: 30.973762  - symbol: P  # 19    coordinates: [  0.326498710000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.202749960000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.702749960000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.000000000000000,  0.315731250000000,  0.255613700000000 ]    mass: 30.973762  - symbol: P  # 23    coordinates: [  0.826498710000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.164132980000000,  0.236802300000000,  0.049912090000000 ]    mass: 30.973762  - symbol: O  # 25    coordinates: [  0.118706920000000,  0.081939620000000,  0.619153820000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.149198050000000,  0.588028150000000,  0.383873630000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.469483400000000,  0.188297690000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.530516600000000,  0.688297690000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.710130190000000,  0.917562830000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.289869810000000,  0.082437170000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.246315530000000,  0.887802620000000,  0.917106970000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.887799340000000,  0.227528100000000,  0.905715340000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.718005900000000,  0.608630380000000,  0.587096400000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.881293080000000,  0.918060380000000,  0.380846180000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.387799340000000,  0.227528100000000,  0.594284660000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.289869810000000,  0.417562830000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.753684470000000,  0.887802620000000,  0.917106970000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.850801950000000,  0.588028150000000,  0.383873630000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.218005900000000,  0.608630380000000,  0.912903600000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.649198050000000,  0.588028150000000,  0.116126370000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.618706920000000,  0.918060380000000,  0.119153820000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.649198050000000,  0.411971850000000,  0.883873630000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.746315530000000,  0.112197380000000,  0.417106970000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.149198050000000,  0.411971850000000,  0.616126370000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.718005900000000,  0.391369620000000,  0.412903600000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.781994100000000,  0.608630380000000,  0.912903600000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.094050990000000,  0.784793170000000,  0.810440810000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.281994100000000,  0.608630380000000,  0.587096400000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.112200660000000,  0.227528100000000,  0.905715340000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.094050990000000,  0.215206830000000,  0.189559190000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.218005900000000,  0.391369620000000,  0.087096400000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.387799340000000,  0.772471900000000,  0.405715340000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.905949010000000,  0.784793170000000,  0.810440810000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.118706920000000,  0.918060380000000,  0.380846180000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.112200660000000,  0.772471900000000,  0.094284660000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.381293080000000,  0.918060380000000,  0.119153820000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.753684470000000,  0.112197380000000,  0.082893030000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.253684470000000,  0.887802620000000,  0.582893030000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.405949010000000,  0.215206830000000,  0.310440810000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.253684470000000,  0.112197380000000,  0.417106970000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.618706920000000,  0.081939620000000,  0.880846180000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.594050990000000,  0.215206830000000,  0.310440810000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.612200660000000,  0.772471900000000,  0.405715340000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.405949010000000,  0.784793170000000,  0.689559190000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.281994100000000,  0.391369620000000,  0.412903600000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.246315530000000,  0.112197380000000,  0.082893030000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.905949010000000,  0.215206830000000,  0.189559190000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.781994100000000,  0.391369620000000,  0.087096400000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.850801950000000,  0.411971850000000,  0.616126370000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.530516600000000,  0.811702310000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.594050990000000,  0.784793170000000,  0.689559190000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.746315530000000,  0.887802620000000,  0.582893030000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.500000000000000,  0.469483400000000,  0.311702310000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.381293080000000,  0.081939620000000,  0.880846180000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.350801950000000,  0.411971850000000,  0.883873630000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.350801950000000,  0.588028150000000,  0.116126370000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.612200660000000,  0.227528100000000,  0.594284660000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.000000000000000,  0.710130190000000,  0.582437170000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.887799340000000,  0.772471900000000,  0.094284660000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.881293080000000,  0.081939620000000,  0.619153820000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.076452834942603,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.113159304198511,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.110556066223238 ] # c*unit_cell:  lattice:  - [    13.079959700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.837099230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.045184350000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.000000000000000,  0.276722670000000,  0.690213740000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.500000000000000,  0.276722670000000,  0.809786260000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.000000000000000,  0.723277330000000,  0.309786260000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.500000000000000,  0.723277330000000,  0.190213740000000 ]    mass: 144.242000    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.835867020000000,  0.763197700000000,  0.950087910000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.673501290000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.835867020000000,  0.236802300000000,  0.049912090000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.335867020000000,  0.236802300000000,  0.450087910000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.664132980000000,  0.236802300000000,  0.450087910000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.000000000000000,  0.684268750000000,  0.744386300000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.297250040000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.164132980000000,  0.763197700000000,  0.950087910000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.797250040000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.500000000000000,  0.315731250000000,  0.244386300000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.173501290000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.664132980000000,  0.763197700000000,  0.549912090000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.335867020000000,  0.763197700000000,  0.549912090000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.500000000000000,  0.684268750000000,  0.755613700000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.326498710000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.202749960000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.702749960000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.000000000000000,  0.315731250000000,  0.255613700000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.826498710000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.164132980000000,  0.236802300000000,  0.049912090000000 ]    mass: 30.973762    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.118706920000000,  0.081939620000000,  0.619153820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.149198050000000,  0.588028150000000,  0.383873630000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.469483400000000,  0.188297690000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.530516600000000,  0.688297690000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.710130190000000,  0.917562830000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.289869810000000,  0.082437170000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.246315530000000,  0.887802620000000,  0.917106970000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.887799340000000,  0.227528100000000,  0.905715340000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.718005900000000,  0.608630380000000,  0.587096400000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.881293080000000,  0.918060380000000,  0.380846180000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.387799340000000,  0.227528100000000,  0.594284660000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.289869810000000,  0.417562830000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.753684470000000,  0.887802620000000,  0.917106970000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.850801950000000,  0.588028150000000,  0.383873630000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.218005900000000,  0.608630380000000,  0.912903600000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.649198050000000,  0.588028150000000,  0.116126370000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.618706920000000,  0.918060380000000,  0.119153820000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.649198050000000,  0.411971850000000,  0.883873630000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.746315530000000,  0.112197380000000,  0.417106970000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.149198050000000,  0.411971850000000,  0.616126370000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.718005900000000,  0.391369620000000,  0.412903600000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.781994100000000,  0.608630380000000,  0.912903600000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.094050990000000,  0.784793170000000,  0.810440810000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.281994100000000,  0.608630380000000,  0.587096400000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.112200660000000,  0.227528100000000,  0.905715340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.094050990000000,  0.215206830000000,  0.189559190000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.218005900000000,  0.391369620000000,  0.087096400000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.387799340000000,  0.772471900000000,  0.405715340000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.905949010000000,  0.784793170000000,  0.810440810000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.118706920000000,  0.918060380000000,  0.380846180000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.112200660000000,  0.772471900000000,  0.094284660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.381293080000000,  0.918060380000000,  0.119153820000000 ]    mass: 15.999400    reduced_to: 56  - 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