# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd7f69c9-3a57-40cd-a87d-7b376b8d97f9/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 Nd3SbO7 / Cmcm (63) / materials id 754269](https://mdr.nims.go.jp/datasets/84d13dd6-4c5d-47a1-b28b-41c774f2581a)

## 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:  - [     5.435854995000000,    -3.751610780000000,     0.000000000000000 ] # a  - [     5.435854995000000,     3.751610780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.638818110000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.480125690000000,  0.066696850000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 2    coordinates: [  0.066696850000000,  0.480125690000000,  0.750000000000000 ]    mass: 144.242000  - symbol: Nd # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.933303150000000,  0.519874310000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.519874310000000,  0.933303150000000,  0.750000000000000 ]    mass: 144.242000  - symbol: Sb # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: O  # 9    coordinates: [  0.152299910000000,  0.110631110000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.110631110000000,  0.152299910000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.561244630000000,  0.185206790000000,  0.534938510000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.185206790000000,  0.561244630000000,  0.034938510000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.185206790000000,  0.561244630000000,  0.465061490000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.561244630000000,  0.185206790000000,  0.965061490000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.415887900000000,  0.584112100000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.584112100000000,  0.415887900000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.814793210000000,  0.438755370000000,  0.965061490000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.438755370000000,  0.814793210000000,  0.034938510000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.814793210000000,  0.438755370000000,  0.534938510000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.438755370000000,  0.814793210000000,  0.465061490000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.889368890000000,  0.847700090000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.847700090000000,  0.889368890000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.091981850225937,    -0.133276085745761,     0.000000000000000 ] # a*  - [     0.091981850225937,     0.133276085745761,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.130910303871602 ] # c*unit_cell:  lattice:  - [    10.871709989999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.503221560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.638818110000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.773411270000000,  0.293285580000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.773411270000000,  0.706714420000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.226588730000000,  0.293285580000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.226588730000000,  0.706714420000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.273411270000000,  0.793285580000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 8    coordinates: [  0.273411270000000,  0.206714420000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 11    coordinates: [  0.726588730000000,  0.793285580000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 12    coordinates: [  0.726588730000000,  0.206714420000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Sb # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.631465510000000,  0.479165600000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.631465510000000,  0.520834400000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.873225710000000,  0.311981080000000,  0.534938510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.873225710000000,  0.688018920000000,  0.034938510000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.873225710000000,  0.688018920000000,  0.465061490000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.873225710000000,  0.311981080000000,  0.965061490000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.584112100000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.415887900000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.126774290000000,  0.311981080000000,  0.965061490000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.126774290000000,  0.688018920000000,  0.034938510000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.126774290000000,  0.311981080000000,  0.534938510000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.126774290000000,  0.688018920000000,  0.465061490000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.368534490000000,  0.479165600000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.368534490000000,  0.520834400000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.131465510000000,  0.979165600000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.131465510000000,  0.020834400000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.373225710000000,  0.811981080000000,  0.534938510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.373225710000000,  0.188018920000000,  0.034938510000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.373225710000000,  0.188018920000000,  0.465061490000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.373225710000000,  0.811981080000000,  0.965061490000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.084112100000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.915887900000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.626774290000000,  0.811981080000000,  0.965061490000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.626774290000000,  0.188018920000000,  0.034938510000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.626774290000000,  0.811981080000000,  0.534938510000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.626774290000000,  0.188018920000000,  0.465061490000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.868534490000000,  0.979165600000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.868534490000000,  0.020834400000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    10.871709989999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.006443120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.638818110000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.773411270000000,  0.146642790000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.773411270000000,  0.646642790000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 3    coordinates: [  0.773411270000000,  0.353357210000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.773411270000000,  0.853357210000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 9    coordinates: [  0.226588730000000,  0.146642790000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.226588730000000,  0.646642790000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 11    coordinates: [  0.226588730000000,  0.353357210000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.226588730000000,  0.853357210000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 13    coordinates: [  0.273411270000000,  0.396642790000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 14    coordinates: [  0.273411270000000,  0.896642790000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 15    coordinates: [  0.273411270000000,  0.103357210000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 16    coordinates: [  0.273411270000000,  0.603357210000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 17    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 18    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 19    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 21    coordinates: [  0.726588730000000,  0.396642790000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 22    coordinates: [  0.726588730000000,  0.896642790000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 23    coordinates: [  0.726588730000000,  0.103357210000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 24    coordinates: [  0.726588730000000,  0.603357210000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Sb # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 27    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 28    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.631465510000000,  0.239582800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.631465510000000,  0.739582800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.631465510000000,  0.260417200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.631465510000000,  0.760417200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.873225710000000,  0.155990540000000,  0.534938510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.873225710000000,  0.655990540000000,  0.534938510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.873225710000000,  0.344009460000000,  0.034938510000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.873225710000000,  0.844009460000000,  0.034938510000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.873225710000000,  0.344009460000000,  0.465061490000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.873225710000000,  0.844009460000000,  0.465061490000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.873225710000000,  0.155990540000000,  0.965061490000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.873225710000000,  0.655990540000000,  0.965061490000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.292056050000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.792056050000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.207943950000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.707943950000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.126774290000000,  0.155990540000000,  0.965061490000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.126774290000000,  0.655990540000000,  0.965061490000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.126774290000000,  0.344009460000000,  0.034938510000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.126774290000000,  0.844009460000000,  0.034938510000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.126774290000000,  0.155990540000000,  0.534938510000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.126774290000000,  0.655990540000000,  0.534938510000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.126774290000000,  0.344009460000000,  0.465061490000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.126774290000000,  0.844009460000000,  0.465061490000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.368534490000000,  0.239582800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.368534490000000,  0.739582800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.368534490000000,  0.260417200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.368534490000000,  0.760417200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - 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