# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/130f152e-2a34-423f-86aa-31f859117205/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 Mg3(PO4)2 / P2_1/c (14) / materials id 14396](https://mdr.nims.go.jp/datasets/96beeb26-4eca-45a8-a72b-4dde15965029)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.096575890000000,     0.000000000000000,    -0.010795230000000 ] # a  - [     0.000000000000000,     8.244049960000000,     0.000000000000000 ] # b  - [    -4.544508130000000,     0.000000000000000,     7.616900830000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.691989780000000,  0.425221650000000,  0.144228980000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.308010220000000,  0.925221650000000,  0.355771020000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.308010220000000,  0.574778350000000,  0.855771020000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.691989780000000,  0.074778350000000,  0.644228980000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.682143250000000,  0.135417340000000,  0.238634300000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.317856750000000,  0.635417340000000,  0.261365700000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.317856750000000,  0.864582660000000,  0.761365700000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.682143250000000,  0.364582660000000,  0.738634300000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.183475200000000,  0.301694470000000,  0.376898550000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.816524800000000,  0.801694470000000,  0.123101450000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.758780740000000,  0.144892360000000,  0.941248860000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.241219260000000,  0.644892360000000,  0.558751140000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.241219260000000,  0.855107640000000,  0.058751140000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.758780740000000,  0.355107640000000,  0.441248860000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.183475200000000,  0.198305530000000,  0.876898550000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.816524800000000,  0.698305530000000,  0.623101450000000 ]    mass: 15.999400  - symbol: Mg # 17    coordinates: [  0.487415840000000,  0.143713850000000,  0.391691540000000 ]    mass: 24.305000  - symbol: Mg # 18    coordinates: [  0.512584160000000,  0.643713850000000,  0.108308460000000 ]    mass: 24.305000  - symbol: Mg # 19    coordinates: [  0.512584160000000,  0.856286150000000,  0.608308460000000 ]    mass: 24.305000  - symbol: Mg # 20    coordinates: [  0.487415840000000,  0.356286150000000,  0.891691540000000 ]    mass: 24.305000  - symbol: Mg # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: P  # 23    coordinates: [  0.835946940000000,  0.194959130000000,  0.800487580000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.164053060000000,  0.694959130000000,  0.699512420000000 ]    mass: 30.973762  - symbol: P  # 25    coordinates: [  0.164053060000000,  0.805040870000000,  0.199512420000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.835946940000000,  0.305040870000000,  0.300487580000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.196458440546181,     0.000000000000000,     0.117213943071547 ] # a*  - [     0.000000000000000,     0.121299604545337,     0.000000000000000 ] # b*  - [     0.000278435297829,     0.000000000000000,     0.131453116408063 ] # c*unit_cell:  lattice:  - [     5.096575890000000,     0.000000000000000,    -0.010795230000000 ] # a  - [     0.000000000000000,     8.244049960000000,     0.000000000000000 ] # b  - [    -4.544508130000000,     0.000000000000000,     7.616900830000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.691989780000000,  0.425221650000000,  0.144228980000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.308010220000000,  0.925221650000000,  0.355771020000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.308010220000000,  0.574778350000000,  0.855771020000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.691989780000000,  0.074778350000000,  0.644228980000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.682143250000000,  0.135417340000000,  0.238634300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.317856750000000,  0.635417340000000,  0.261365700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.317856750000000,  0.864582660000000,  0.761365700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.682143250000000,  0.364582660000000,  0.738634300000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.183475200000000,  0.301694470000000,  0.376898550000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.816524800000000,  0.801694470000000,  0.123101450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.758780740000000,  0.144892360000000,  0.941248860000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.241219260000000,  0.644892360000000,  0.558751140000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.241219260000000,  0.855107640000000,  0.058751140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.758780740000000,  0.355107640000000,  0.441248860000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.183475200000000,  0.198305530000000,  0.876898550000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.816524800000000,  0.698305530000000,  0.623101450000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Mg # 17    coordinates: [  0.487415840000000,  0.143713850000000,  0.391691540000000 ]    mass: 24.305000    reduced_to: 17  - symbol: Mg # 18    coordinates: [  0.512584160000000,  0.643713850000000,  0.108308460000000 ]    mass: 24.305000    reduced_to: 18  - symbol: Mg # 19    coordinates: [  0.512584160000000,  0.856286150000000,  0.608308460000000 ]    mass: 24.305000    reduced_to: 19  - symbol: Mg # 20    coordinates: [  0.487415840000000,  0.356286150000000,  0.891691540000000 ]    mass: 24.305000    reduced_to: 20  - symbol: Mg # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 21  - symbol: Mg # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.835946940000000,  0.194959130000000,  0.800487580000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.164053060000000,  0.694959130000000,  0.699512420000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.164053060000000,  0.805040870000000,  0.199512420000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.835946940000000,  0.305040870000000,  0.300487580000000 ]    mass: 30.973762    reduced_to: 26supercell:  lattice:  - [    10.193151780000001,     0.000000000000000,    -0.021590460000000 ] # a  - [     0.000000000000000,    16.488099920000000,     0.000000000000000 ] # b  - [    -4.544508130000000,     0.000000000000000,     7.616900830000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.345994890000000,  0.212610825000000,  0.144228980000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.845994890000000,  0.212610825000000,  0.144228980000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.345994890000000,  0.712610825000000,  0.144228980000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.845994890000000,  0.712610825000000,  0.144228980000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.154005110000000,  0.462610825000000,  0.355771020000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.654005110000000,  0.462610825000000,  0.355771020000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.154005110000000,  0.962610825000000,  0.355771020000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.654005110000000,  0.962610825000000,  0.355771020000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.154005110000000,  0.287389175000000,  0.855771020000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.654005110000000,  0.287389175000000,  0.855771020000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.154005110000000,  0.787389175000000,  0.855771020000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.654005110000000,  0.787389175000000,  0.855771020000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.345994890000000,  0.037389175000000,  0.644228980000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.845994890000000,  0.037389175000000,  0.644228980000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.345994890000000,  0.537389175000000,  0.644228980000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.845994890000000,  0.537389175000000,  0.644228980000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.341071625000000,  0.067708670000000,  0.238634300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.841071625000000,  0.067708670000000,  0.238634300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.341071625000000,  0.567708670000000,  0.238634300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.841071625000000,  0.567708670000000,  0.238634300000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.158928375000000,  0.317708670000000,  0.261365700000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.658928375000000,  0.317708670000000,  0.261365700000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.158928375000000,  0.817708670000000,  0.261365700000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.658928375000000,  0.817708670000000,  0.261365700000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.158928375000000,  0.432291330000000,  0.761365700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.658928375000000,  0.432291330000000,  0.761365700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.158928375000000,  0.932291330000000,  0.761365700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.658928375000000,  0.932291330000000,  0.761365700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.341071625000000,  0.182291330000000,  0.738634300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.841071625000000,  0.182291330000000,  0.738634300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.341071625000000,  0.682291330000000,  0.738634300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.841071625000000,  0.682291330000000,  0.738634300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.091737600000000,  0.150847235000000,  0.376898550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.591737600000000,  0.150847235000000,  0.376898550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.091737600000000,  0.650847235000000,  0.376898550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.591737600000000,  0.650847235000000,  0.376898550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.408262400000000,  0.400847235000000,  0.123101450000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.908262400000000,  0.400847235000000,  0.123101450000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.408262400000000,  0.900847235000000,  0.123101450000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.908262400000000,  0.900847235000000,  0.123101450000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.379390370000000,  0.072446180000000,  0.941248860000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.879390370000000,  0.072446180000000,  0.941248860000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.379390370000000,  0.572446180000000,  0.941248860000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.879390370000000,  0.572446180000000,  0.941248860000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.120609630000000,  0.322446180000000,  0.558751140000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.620609630000000,  0.322446180000000,  0.558751140000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.120609630000000,  0.822446180000000,  0.558751140000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.620609630000000,  0.822446180000000,  0.558751140000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.120609630000000,  0.427553820000000,  0.058751140000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.620609630000000,  0.427553820000000,  0.058751140000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.120609630000000,  0.927553820000000,  0.058751140000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.620609630000000,  0.927553820000000,  0.058751140000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.379390370000000,  0.177553820000000,  0.441248860000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.879390370000000,  0.177553820000000,  0.441248860000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.379390370000000,  0.677553820000000,  0.441248860000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.879390370000000,  0.677553820000000,  0.441248860000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.091737600000000,  0.099152765000000,  0.876898550000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.591737600000000,  0.099152765000000,  0.876898550000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.091737600000000,  0.599152765000000,  0.876898550000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.591737600000000,  0.599152765000000,  0.876898550000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.408262400000000,  0.349152765000000,  0.623101450000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.908262400000000,  0.349152765000000,  0.623101450000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.408262400000000,  0.849152765000000,  0.623101450000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.908262400000000,  0.849152765000000,  0.623101450000000 ]    mass: 15.999400    reduced_to: 61  - symbol: Mg # 65    coordinates: [  0.243707920000000,  0.071856925000000,  0.391691540000000 ]    mass: 24.305000    reduced_to: 65  - symbol: Mg # 66    coordinates: [  0.743707920000000,  0.071856925000000,  0.391691540000000 ]    mass: 24.305000    reduced_to: 65  - symbol: Mg # 67    coordinates: [  0.243707920000000,  0.571856925000000,  0.391691540000000 ]    mass: 24.305000    reduced_to: 65  - symbol: Mg # 68    coordinates: [  0.743707920000000,  0.571856925000000,  0.391691540000000 ]    mass: 24.305000    reduced_to: 65  - symbol: Mg # 69    coordinates: [  0.256292080000000,  0.321856925000000,  0.108308460000000 ]    mass: 24.305000    reduced_to: 69  - symbol: Mg # 70    coordinates: [  0.756292080000000,  0.321856925000000,  0.108308460000000 ]    mass: 24.305000    reduced_to: 69  - symbol: Mg # 71    coordinates: [  0.256292080000000,  0.821856925000000,  0.108308460000000 ]    mass: 24.305000    reduced_to: 69  - symbol: Mg # 72    coordinates: [  0.756292080000000,  0.821856925000000,  0.108308460000000 ]    mass: 24.305000    reduced_to: 69  - symbol: Mg # 73    coordinates: [  0.256292080000000,  0.428143075000000,  0.608308460000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 74    coordinates: [  0.756292080000000,  0.428143075000000,  0.608308460000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 75    coordinates: [  0.256292080000000,  0.928143075000000,  0.608308460000000 ]    mass: 24.305000    reduced_to: 73  - symbol: Mg # 76    coordinates: [  0.756292080000000,  0.928143075000000,  0.608308460000000 ]    mass: 24.305000    reduced_to: 73  - 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