# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/215f026a-d936-4ceb-9f7c-18b22ad34806/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 Nd3NbO7 / Cmcm (63) / materials id 3727](https://mdr.nims.go.jp/datasets/ae5f77f9-7925-4c63-b89c-1b74823ddd3b)

## 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: "Cmcm"  number: 63  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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.456708785000000,    -3.713644820000000,     0.000000000000000 ] # a  - [     5.456708785000000,     3.713644820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.655684410000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.423777200000000,  0.576222800000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.576222800000000,  0.423777200000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.155042980000000,  0.106090400000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.844957020000000,  0.893909600000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.893909600000000,  0.844957020000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.106090400000000,  0.155042980000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.562337310000000,  0.182778630000000,  0.962786120000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.437662690000000,  0.817221370000000,  0.462786120000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.817221370000000,  0.437662690000000,  0.962786120000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.182778630000000,  0.562337310000000,  0.462786120000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.562337310000000,  0.182778630000000,  0.537213880000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.437662690000000,  0.817221370000000,  0.037213880000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.182778630000000,  0.562337310000000,  0.037213880000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.817221370000000,  0.437662690000000,  0.537213880000000 ]    mass: 15.999400  - symbol: Nb # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nd # 17    coordinates: [  0.074533260000000,  0.475929460000000,  0.750000000000000 ]    mass: 144.242000  - symbol: Nd # 18    coordinates: [  0.925466740000000,  0.524070540000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nd # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 21    coordinates: [  0.475929460000000,  0.074533260000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 22    coordinates: [  0.524070540000000,  0.925466740000000,  0.750000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.091630325109974,    -0.134638616301491,     0.000000000000000 ] # a*  - [     0.091630325109974,     0.134638616301491,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.130621894326493 ] # c*unit_cell:  lattice:  - [    10.913417570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.427289640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.655684410000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.576222800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.423777200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.630566690000000,  0.475523710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.369433310000000,  0.524476290000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.369433310000000,  0.475523710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.630566690000000,  0.524476290000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.872557970000000,  0.310220660000000,  0.962786120000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.127442030000000,  0.689779340000000,  0.462786120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.127442030000000,  0.310220660000000,  0.962786120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.872557970000000,  0.689779340000000,  0.462786120000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.872557970000000,  0.310220660000000,  0.537213880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.127442030000000,  0.689779340000000,  0.037213880000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.872557970000000,  0.689779340000000,  0.037213880000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.127442030000000,  0.310220660000000,  0.537213880000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.076222800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.923777200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.130566690000000,  0.975523710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.869433310000000,  0.024476290000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.869433310000000,  0.975523710000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.130566690000000,  0.024476290000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.372557970000000,  0.810220660000000,  0.962786120000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.627442030000000,  0.189779340000000,  0.462786120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.627442030000000,  0.810220660000000,  0.962786120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.372557970000000,  0.189779340000000,  0.462786120000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.372557970000000,  0.810220660000000,  0.537213880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.627442030000000,  0.189779340000000,  0.037213880000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.372557970000000,  0.189779340000000,  0.037213880000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.627442030000000,  0.810220660000000,  0.537213880000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Nb # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 30  - symbol: Nb # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 30  - symbol: Nd # 33    coordinates: [  0.775231360000000,  0.700698100000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 34    coordinates: [  0.224768640000000,  0.299301900000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 34  - symbol: Nd # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 35  - symbol: Nd # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 36  - symbol: Nd # 37    coordinates: [  0.775231360000000,  0.299301900000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 37  - symbol: Nd # 38    coordinates: [  0.224768640000000,  0.700698100000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 38  - symbol: Nd # 39    coordinates: [  0.275231360000000,  0.200698100000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 33  - symbol: Nd # 40    coordinates: [  0.724768640000000,  0.799301900000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 34  - symbol: Nd # 41    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 35  - symbol: Nd # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 36  - symbol: Nd # 43    coordinates: [  0.275231360000000,  0.799301900000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 37  - symbol: Nd # 44    coordinates: [  0.724768640000000,  0.200698100000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 38supercell:  lattice:  - [    10.913417570000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.854579279999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.655684410000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.288111400000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.788111400000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.211888600000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.711888600000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.630566690000000,  0.237761855000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.630566690000000,  0.737761855000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.369433310000000,  0.262238145000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.369433310000000,  0.762238145000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.369433310000000,  0.237761855000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.369433310000000,  0.737761855000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.630566690000000,  0.262238145000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.630566690000000,  0.762238145000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.872557970000000,  0.155110330000000,  0.962786120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.872557970000000,  0.655110330000000,  0.962786120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.127442030000000,  0.344889670000000,  0.462786120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.127442030000000,  0.844889670000000,  0.462786120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.127442030000000,  0.155110330000000,  0.962786120000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.127442030000000,  0.655110330000000,  0.962786120000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.872557970000000,  0.344889670000000,  0.462786120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.872557970000000,  0.844889670000000,  0.462786120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.872557970000000,  0.155110330000000,  0.537213880000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.872557970000000,  0.655110330000000,  0.537213880000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.127442030000000,  0.344889670000000,  0.037213880000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.127442030000000,  0.844889670000000,  0.037213880000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.872557970000000,  0.344889670000000,  0.037213880000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.872557970000000,  0.844889670000000,  0.037213880000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.127442030000000,  0.155110330000000,  0.537213880000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.127442030000000,  0.655110330000000,  0.537213880000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.038111400000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.538111400000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.461888600000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.961888600000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 33    coordinates: [  0.130566690000000,  0.487761855000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.130566690000000,  0.987761855000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.869433310000000,  0.012238145000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.869433310000000,  0.512238145000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 37    coordinates: [  0.869433310000000,  0.487761855000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.869433310000000,  0.987761855000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.130566690000000,  0.012238145000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.130566690000000,  0.512238145000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 41    coordinates: [  0.372557970000000,  0.405110330000000,  0.962786120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.372557970000000,  0.905110330000000,  0.962786120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.627442030000000,  0.094889670000000,  0.462786120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 44    coordinates: [  0.627442030000000,  0.594889670000000,  0.462786120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 45    coordinates: [  0.627442030000000,  0.405110330000000,  0.962786120000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.627442030000000,  0.905110330000000,  0.962786120000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.372557970000000,  0.094889670000000,  0.462786120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.372557970000000,  0.594889670000000,  0.462786120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 49    coordinates: [  0.372557970000000,  0.405110330000000,  0.537213880000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.372557970000000,  0.905110330000000,  0.537213880000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.627442030000000,  0.094889670000000,  0.037213880000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.627442030000000,  0.594889670000000,  0.037213880000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 53    coordinates: [  0.372557970000000,  0.094889670000000,  0.037213880000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.372557970000000,  0.594889670000000,  0.037213880000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 55    coordinates: [  0.627442030000000,  0.405110330000000,  0.537213880000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 56    coordinates: [  0.627442030000000,  0.905110330000000,  0.537213880000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Nb # 57    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 58    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 59    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 59  - symbol: Nb # 60    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 59  - 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