# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a54239f8-b3b6-4245-936f-dc6c87c12828/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 NaCa9Mg(PO4)7 / R3c (161) / materials id 9467](https://mdr.nims.go.jp/datasets/07189720-64c1-41c4-9cda-47c0f761bf3c)

## 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: "R3c"  number: 161  Hall_symbol: "R 3 -2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.152867936666671,     2.975009686666664,    12.259924203333322 ] # a  - [    -5.152867933333328,     2.975009686666664,    12.259924203333322 ] # b  - [    -0.000000003333328,    -5.950019373333336,    12.259924203333322 ] # c  points:  - symbol: O  # 1    coordinates: [  0.687469220000000,  0.110793080000000,  0.670344390000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.110793090000000,  0.670344380000000,  0.687469220000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.670344390000000,  0.687469210000000,  0.110793090000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.610793100000000,  0.187469210000001,  0.170344390000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.187469220000000,  0.170344380000001,  0.610793100000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.170344390000000,  0.610793090000001,  0.187469220000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.635515770000000,  0.364485650000000,  0.613085390000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.364485660000000,  0.613085380000001,  0.635515770000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.613085390000000,  0.635515760000001,  0.364485660000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.864485660000000,  0.135515780000000,  0.113085390000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.135515770000000,  0.113085400000000,  0.864485660000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.113085390000000,  0.864485670000000,  0.135515770000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.673016870000000,  0.127338030000001,  0.851352350000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.127338030000000,  0.851352350000000,  0.673016870000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.851352350000000,  0.673016870000001,  0.127338030000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.627338030000000,  0.173016860000000,  0.351352350000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.173016870000000,  0.351352340000000,  0.627338030000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.351352350000000,  0.627338020000000,  0.173016870000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.899999760000000,  0.145451240000001,  0.581874920000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.145451250000000,  0.581874910000000,  0.899999760000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.581874920000000,  0.899999750000001,  0.145451250000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.645451250000000,  0.399999750000000,  0.081874910000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.632979790000000,  0.379791690000001,  0.847468380000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.399999760000000,  0.081874900000000,  0.645451250000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.878052750000000,  0.145620720000001,  0.871784680000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.145620700000000,  0.871784700000001,  0.878052750000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.871784680000000,  0.878052770000001,  0.145620700000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.645620700000000,  0.378052760000000,  0.371784680000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.378052740000000,  0.371784700000000,  0.645620700000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.371784680000000,  0.645620720000000,  0.378052740000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.890215690000000,  0.334076530000001,  0.608017280000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.334076530000000,  0.608017280000001,  0.890215690000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.608017280000000,  0.890215690000001,  0.334076530000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.834076530000000,  0.390215680000000,  0.108017280000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.390215690000000,  0.108017270000000,  0.834076530000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.108017280000000,  0.834076520000000,  0.390215690000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.307928830000000,  0.307928830000001,  0.307928830000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.807928830000000,  0.807928820000000,  0.807928830000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.392370520000000,  0.255349620000001,  0.108247730000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.108247730000000,  0.392370520000001,  0.255349620000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.255349620000000,  0.108247730000001,  0.392370520000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.892370530000000,  0.608247740000000,  0.755349620000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.755349620000000,  0.892370540000000,  0.608247730000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.608247730000000,  0.755349630000000,  0.892370530000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.250339420000000,  0.916140870000000,  0.353047680000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.353047680000000,  0.250339430000001,  0.916140860000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.916140860000000,  0.353047690000000,  0.250339420000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.750339420000000,  0.853047680000000,  0.416140860000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.416140860000000,  0.750339420000000,  0.853047680000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.853047680000000,  0.416140860000000,  0.750339420000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.347468380000000,  0.879791680000000,  0.132979790000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.132979790000000,  0.347468360000000,  0.879791700000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.879791700000000,  0.132979770000000,  0.347468380000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.847468380000000,  0.632979780000001,  0.379791700000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.379791700000000,  0.847468370000001,  0.632979790000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.081874910000000,  0.645451240000000,  0.399999760000000 ]    mass: 15.999400  - symbol: Na # 57    coordinates: [  0.186502120000000,  0.186502120000001,  0.186502120000000 ]    mass: 22.989769  - symbol: Na # 58    coordinates: [  0.686502120000000,  0.686502110000000,  0.686502120000000 ]    mass: 22.989769  - symbol: Mg # 59    coordinates: [  0.000104590000000,  0.000104590000000,  0.000104590000000 ]    mass: 24.305000  - symbol: Mg # 60    coordinates: [  0.500104580000000,  0.500104590000001,  0.500104580000000 ]    mass: 24.305000  - symbol: P  # 61    coordinates: [  0.225169500000000,  0.179960660000000,  0.686147360000000 ]    mass: 30.973762  - symbol: P  # 62    coordinates: [  0.179960690000000,  0.686147330000000,  0.225169500000000 ]    mass: 30.973762  - symbol: P  # 63    coordinates: [  0.809122010000000,  0.322559500000001,  0.771038440000000 ]    mass: 30.973762  - symbol: P  # 64    coordinates: [  0.322559490000000,  0.771038450000001,  0.809122010000000 ]    mass: 30.973762  - symbol: P  # 65    coordinates: [  0.771038440000000,  0.809122020000001,  0.322559490000000 ]    mass: 30.973762  - symbol: P  # 66    coordinates: [  0.822559490000000,  0.309122010000000,  0.271038440000000 ]    mass: 30.973762  - symbol: P  # 67    coordinates: [  0.309122010000000,  0.271038440000000,  0.822559490000000 ]    mass: 30.973762  - symbol: P  # 68    coordinates: [  0.271038440000000,  0.822559490000000,  0.309122010000000 ]    mass: 30.973762  - symbol: P  # 69    coordinates: [  0.765993040000000,  0.765993030000000,  0.765993040000000 ]    mass: 30.973762  - symbol: P  # 70    coordinates: [  0.265993040000000,  0.265993040000001,  0.265993040000000 ]    mass: 30.973762  - symbol: P  # 71    coordinates: [  0.686147360000000,  0.225169470000000,  0.179960690000000 ]    mass: 30.973762  - symbol: P  # 72    coordinates: [  0.679960680000000,  0.725169460000000,  0.186147360000000 ]    mass: 30.973762  - symbol: P  # 73    coordinates: [  0.186147360000000,  0.679960650000000,  0.725169490000000 ]    mass: 30.973762  - symbol: P  # 74    coordinates: [  0.725169490000000,  0.186147330000001,  0.679960680000000 ]    mass: 30.973762  - symbol: Ca # 75    coordinates: [  0.970060220000000,  0.945863420000000,  0.556690300000000 ]    mass: 40.078000  - symbol: Ca # 76    coordinates: [  0.945863430000000,  0.556690290000000,  0.970060220000000 ]    mass: 40.078000  - symbol: Ca # 77    coordinates: [  0.556690300000000,  0.970060210000000,  0.945863430000000 ]    mass: 40.078000  - symbol: Ca # 78    coordinates: [  0.445863430000000,  0.470060220000001,  0.056690300000000 ]    mass: 40.078000  - symbol: Ca # 79    coordinates: [  0.470060230000000,  0.056690290000001,  0.445863430000000 ]    mass: 40.078000  - symbol: Ca # 80    coordinates: [  0.056690300000000,  0.445863420000001,  0.470060230000000 ]    mass: 40.078000  - symbol: Ca # 81    coordinates: [  0.939587490000000,  0.346754570000000,  0.905057160000000 ]    mass: 40.078000  - symbol: Ca # 82    coordinates: [  0.346754570000000,  0.905057160000000,  0.939587490000000 ]    mass: 40.078000  - symbol: Ca # 83    coordinates: [  0.905057160000000,  0.939587490000000,  0.346754570000000 ]    mass: 40.078000  - symbol: Ca # 84    coordinates: [  0.846754580000000,  0.439587480000001,  0.405057170000000 ]    mass: 40.078000  - symbol: Ca # 85    coordinates: [  0.439587500000000,  0.405057150000001,  0.846754580000000 ]    mass: 40.078000  - symbol: Ca # 86    coordinates: [  0.405057170000000,  0.846754560000001,  0.439587500000000 ]    mass: 40.078000  - symbol: Ca # 87    coordinates: [  0.062402000000000,  0.659733320000001,  0.073395440000000 ]    mass: 40.078000  - symbol: Ca # 88    coordinates: [  0.659733330000000,  0.073395430000001,  0.062402000000000 ]    mass: 40.078000  - symbol: Ca # 89    coordinates: [  0.073395440000000,  0.062401990000001,  0.659733330000000 ]    mass: 40.078000  - symbol: Ca # 90    coordinates: [  0.159733330000000,  0.562401990000000,  0.573395430000000 ]    mass: 40.078000  - symbol: Ca # 91    coordinates: [  0.562402000000000,  0.573395420000000,  0.159733330000000 ]    mass: 40.078000  - symbol: Ca # 92    coordinates: [  0.573395430000000,  0.159733320000000,  0.562402000000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.097033342656394,     0.056022226499600,     0.027188857598541 ] # a*  - [    -0.097033342656394,     0.056022226608321,     0.027188857598541 ] # b*  - [    -0.000000000000000,    -0.112044453107921,     0.027188857598541 ] # c*unit_cell:  lattice:  - [    10.305735869999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.152867930000000,     8.925029060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    36.779772610000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.531266990000000,  0.485857840000000,  0.156202230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.954590860000000,  0.468733010000000,  0.156202230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.514142160000000,  0.045409140000000,  0.156202230000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.287924200000000,  0.152524510000000,  0.322868900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.864600320000000,  0.712075800000000,  0.322868900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.847475490000000,  0.135399680000000,  0.322868900000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.431153500000000,  0.591276880000000,  0.204362270000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.160123390000000,  0.568846500000000,  0.204362270000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.408723120000000,  0.839876610000000,  0.204362270000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.826790050000000,  0.924610220000000,  0.037695610000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.097820160000000,  0.173209950000000,  0.037695610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.075389780000000,  0.902179840000000,  0.037695610000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.455781120000000,  0.365883400000000,  0.217235750000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.910102280000000,  0.544218880000000,  0.217235750000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.634116600000000,  0.089897720000000,  0.217235750000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.576768950000000,  0.699216730000000,  0.050569080000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.122447790000000,  0.423231050000000,  0.050569080000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.300783270000000,  0.877552210000000,  0.050569080000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.690891120000000,  0.627233720000000,  0.209108640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.936342610000000,  0.309108880000000,  0.209108640000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.372766280000000,  0.063657390000000,  0.209108640000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.603009280000000,  0.960567060000000,  0.042441970000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.346233170000000,  0.439278240000000,  0.286746620000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.357557790000000,  0.396990720000000,  0.042441970000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.579566700000000,  0.426701370000000,  0.298486050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.847134650000000,  0.420433300000000,  0.298486050000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.573298630000000,  0.152865350000000,  0.298486050000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.513801320000000,  0.760034700000000,  0.131819380000000 ]    mass: 15.999400    reduced_to: 28  - 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symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.307928830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.141262160000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.140381230000000,  0.143741560000000,  0.251989290000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.856258440000000,  0.996639670000000,  0.251989290000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.003360330000000,  0.859618770000000,  0.251989290000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.807047900000000,  0.329973010000000,  0.085322630000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.670026990000000,  0.477074900000000,  0.085322630000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.522925100000000,  0.192952100000000,  0.085322630000000 ]    mass: 15.999400    reduced_to: 44  - 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[    10.305735869999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.152867930000000,     8.925029060000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    36.779772610000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.531266990000000,  0.485857840000000,  0.156202230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.954590860000000,  0.468733010000000,  0.156202230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.514142160000000,  0.045409140000000,  0.156202230000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.287924200000000,  0.152524510000000,  0.322868900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.864600320000000,  0.712075800000000,  0.322868900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.847475490000000,  0.135399680000000,  0.322868900000000 ]    mass: 15.999400    reduced_to: 6  - 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