# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8cb6727e-7e65-412a-bf40-74f911177481/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 SrZr4(PO4)6 / R-3 (148) / materials id 555580](https://mdr.nims.go.jp/datasets/3c3010f1-fe1e-4f68-a1a4-1ae236dce61b)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"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:  - [     4.393542040000003,     2.536612683333331,     7.771923173333325 ] # a  - [    -4.393542039999995,     2.536612683333331,     7.771923173333325 ] # b  - [     0.000000000000005,    -5.073225366666668,     7.771923173333325 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Zr # 2    coordinates: [  0.857139560000000,  0.857139550000000,  0.857139560000000 ]    mass: 91.224000  - symbol: Zr # 3    coordinates: [  0.142860440000000,  0.142860440000000,  0.142860440000000 ]    mass: 91.224000  - symbol: Zr # 4    coordinates: [  0.350772840000000,  0.350772850000000,  0.350772840000000 ]    mass: 91.224000  - symbol: Zr # 5    coordinates: [  0.649227150000000,  0.649227160000001,  0.649227150000000 ]    mass: 91.224000  - symbol: P  # 6    coordinates: [  0.743863440000000,  0.042790290000000,  0.470556760000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.470556760000000,  0.743863420000000,  0.042790310000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.042790310000000,  0.470556740000000,  0.743863440000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.957209690000000,  0.529443250000001,  0.256136560000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.256136560000000,  0.957209700000001,  0.529443240000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.529443240000000,  0.256136570000001,  0.957209690000000 ]    mass: 30.973762  - symbol: O  # 12    coordinates: [  0.045550080000000,  0.311909690000000,  0.929452610000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.496540370000000,  0.299804630000001,  0.113058470000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.647161180000000,  0.745602660000000,  0.018527460000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.113058470000000,  0.496540370000001,  0.299804630000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.589380910000000,  0.230675470000000,  0.417195590000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.886941520000000,  0.503459630000000,  0.700195370000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.954449910000000,  0.688090310000001,  0.070547390000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.745602670000000,  0.018527450000000,  0.647161180000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.230675500000000,  0.417195560000000,  0.589380910000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.582804410000000,  0.410619120000001,  0.769324490000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.254397330000000,  0.981472550000001,  0.352838810000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.410619090000000,  0.769324520000001,  0.582804410000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.700195370000000,  0.886941520000000,  0.503459630000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.503459630000000,  0.700195370000000,  0.886941520000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.299804630000000,  0.113058470000001,  0.496540370000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.070547390000000,  0.954449920000001,  0.688090300000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.417195590000000,  0.589380880000000,  0.230675500000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.981472540000000,  0.352838820000000,  0.254397330000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.688090300000000,  0.070547400000001,  0.954449910000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.929452610000000,  0.045550070000000,  0.311909700000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.769324490000000,  0.582804440000001,  0.410619090000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.352838810000000,  0.254397340000001,  0.981472540000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.311909700000000,  0.929452600000000,  0.045550080000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.018527460000000,  0.647161170000000,  0.745602670000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.113803394948282,     0.065704420608531,     0.042889427224017 ] # a*  - [    -0.113803394948282,     0.065704420608531,     0.042889427224017 ] # b*  - [    -0.000000000000000,    -0.131408841217061,     0.042889427224017 ] # c*unit_cell:  lattice:  - [     8.787084080000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.393542040000000,     7.609838050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.315769520000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Zr # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.190472890000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.142860440000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.017439510000000 ]    mass: 91.224000    reduced_to: 6  - symbol: Zr # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.315893820000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.523806230000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.476193770000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.350772840000000 ]    mass: 91.224000    reduced_to: 6  - symbol: Zr # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.649227160000000 ]    mass: 91.224000    reduced_to: 7  - symbol: Zr # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.857139560000000 ]    mass: 91.224000    reduced_to: 4  - symbol: Zr # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.809527110000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.684106180000000 ]    mass: 91.224000    reduced_to: 6  - symbol: Zr # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.982560490000000 ]    mass: 91.224000    reduced_to: 7  - symbol: P  # 16    coordinates: [  0.658126610000000,  0.615180070000000,  0.085736830000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.384819930000000,  0.042946520000000,  0.085736830000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.957053480000000,  0.341873390000000,  0.085736830000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.709613190000000,  0.991459940000000,  0.247596500000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.008540060000000,  0.718153260000000,  0.247596500000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.281846740000000,  0.290386810000000,  0.247596500000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.324793270000000,  0.948513410000000,  0.419070170000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 23    coordinates: [  0.051486590000000,  0.376279860000000,  0.419070170000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 24    coordinates: [  0.623720140000000,  0.675206730000000,  0.419070170000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 25    coordinates: [  0.376279860000000,  0.324793270000000,  0.580929830000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 26    coordinates: [  0.675206730000000,  0.051486590000000,  0.580929830000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 27    coordinates: [  0.948513410000000,  0.623720140000000,  0.580929830000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 28    coordinates: [  0.991459940000000,  0.281846740000000,  0.752403500000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 29    coordinates: [  0.718153260000000,  0.709613190000000,  0.752403500000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 30    coordinates: [  0.290386810000000,  0.008540060000000,  0.752403500000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 31    coordinates: [  0.042946520000000,  0.658126610000000,  0.914263170000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 32    coordinates: [  0.341873390000000,  0.384819930000000,  0.914263170000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 33    coordinates: [  0.615180070000000,  0.957053480000000,  0.914263170000000 ]    mass: 30.973762    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.949912620000000,  0.166184850000000,  0.095637460000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.193405880000000,  0.190076020000000,  0.303134490000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.510064080000000,  0.118569640000000,  0.137097100000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.809923980000000,  0.003329860000000,  0.303134490000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.510296920000000,  0.661888400000000,  0.079083990000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.856742680000000,  0.330003470000000,  0.030198840000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.716754040000000,  0.167148480000000,  0.237695870000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.608505570000000,  0.489935920000000,  0.137097100000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.151591510000000,  0.489703080000000,  0.079083990000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.328555070000000,  0.484924850000000,  0.254249340000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.058161100000000,  0.843397420000000,  0.196236230000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.156369750000000,  0.671444930000000,  0.254249340000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.669996530000000,  0.526739210000000,  0.030198840000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.473260790000000,  0.143257320000000,  0.030198840000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.996670140000000,  0.806594120000000,  0.303134490000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.832851520000000,  0.549605570000000,  0.237695870000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.338111600000000,  0.848408490000000,  0.079083990000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.785236310000000,  0.941838900000000,  0.196236230000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.450394430000000,  0.283245960000000,  0.237695870000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.833815150000000,  0.783727760000000,  0.095637460000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.515075150000000,  0.843630250000000,  0.254249340000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.156602580000000,  0.214763690000000,  0.196236230000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.216272240000000,  0.050087380000000,  0.095637460000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.881430360000000,  0.391494430000000,  0.137097100000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.616579290000000,  0.499518190000000,  0.428970790000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.860072550000000,  0.523409350000000,  0.636467830000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.176730750000000,  0.451902970000000,  0.470430440000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.476590650000000,  0.336663190000000,  0.636467830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.176963590000000,  0.995221740000000,  0.412417320000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.523409350000000,  0.663336810000000,  0.363532170000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.383420710000000,  0.500481810000000,  0.571029210000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.275172230000000,  0.823269250000000,  0.470430440000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.818258180000000,  0.823036410000000,  0.412417320000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.995221740000000,  0.818258180000000,  0.587582680000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.724827770000000,  0.176730750000000,  0.529569560000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.823036410000000,  0.004778260000000,  0.587582680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.336663190000000,  0.860072550000000,  0.363532170000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.139927450000000,  0.476590650000000,  0.363532170000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.663336810000000,  0.139927450000000,  0.636467830000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.499518190000000,  0.882938910000000,  0.571029210000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.004778260000000,  0.181741820000000,  0.412417320000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.451902970000000,  0.275172230000000,  0.529569560000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.117061090000000,  0.616579290000000,  0.571029210000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.500481810000000,  0.117061090000000,  0.428970790000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.181741820000000,  0.176963590000000,  0.587582680000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.823269250000000,  0.548097030000000,  0.529569560000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.882938910000000,  0.383420710000000,  0.428970790000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.548097030000000,  0.724827770000000,  0.470430440000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.283245960000000,  0.832851520000000,  0.762304130000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 83    coordinates: [  0.526739210000000,  0.856742680000000,  0.969801160000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 84    coordinates: [  0.843397420000000,  0.785236310000000,  0.803763770000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 85    coordinates: [  0.143257320000000,  0.669996530000000,  0.969801160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.843630250000000,  0.328555070000000,  0.745750660000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 87    coordinates: [  0.190076020000000,  0.996670140000000,  0.696865510000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 88    coordinates: [  0.050087380000000,  0.833815150000000,  0.904362540000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 89    coordinates: [  0.941838900000000,  0.156602580000000,  0.803763770000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.484924850000000,  0.156369750000000,  0.745750660000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 91    coordinates: [  0.661888400000000,  0.151591510000000,  0.920916010000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 92    coordinates: [  0.391494430000000,  0.510064080000000,  0.862902900000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 93    coordinates: [  0.489703080000000,  0.338111600000000,  0.920916010000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.003329860000000,  0.193405880000000,  0.696865510000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 95    coordinates: [  0.806594120000000,  0.809923980000000,  0.696865510000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 96    coordinates: [  0.330003470000000,  0.473260790000000,  0.969801160000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 97    coordinates: [  0.166184850000000,  0.216272240000000,  0.904362540000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 98    coordinates: [  0.671444930000000,  0.515075150000000,  0.745750660000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 99    coordinates: [  0.118569640000000,  0.608505570000000,  0.862902900000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 100    coordinates: [  0.783727760000000,  0.949912620000000,  0.904362540000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 101    coordinates: [  0.167148480000000,  0.450394430000000,  0.762304130000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 102    coordinates: [  0.848408490000000,  0.510296920000000,  0.920916010000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 103    coordinates: [  0.489935920000000,  0.881430360000000,  0.862902900000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 104    coordinates: [  0.549605570000000,  0.716754040000000,  0.762304130000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 105    coordinates: [  0.214763690000000,  0.058161100000000,  0.803763770000000 ]    mass: 15.999400    reduced_to: 57supercell:  lattice:  - [     8.787084080000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.393542040000000,     7.609838050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.315769520000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Zr # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.190472890000000 ]    mass: 91.224000    reduced_to: 4  - 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