# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5880ad9-80bd-401d-8344-144515abfdfa/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 Sr3(PO4)2 / R-3m (166) / materials id 4632](https://mdr.nims.go.jp/datasets/c842bcbb-b30a-4bd3-b914-13a0e8377eb4)

## 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-3m"  number: 166  Hall_symbol: "-R 3 2\""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:  - [     2.686704860000002,     1.551169776666665,     6.581013706666660 ] # a  - [    -2.686704859999997,     1.551169776666665,     6.581013706666660 ] # b  - [     0.000000000000003,    -3.102339553333335,     6.581013706666660 ] # c  points:  - symbol: O  # 1    coordinates: [  0.748167180000000,  0.276205280000001,  0.276205270000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.276205270000000,  0.276205280000001,  0.748167180000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.276205270000000,  0.748167190000001,  0.276205270000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.723794730000000,  0.251832810000002,  0.723794730000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.251832820000000,  0.723794720000002,  0.723794730000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.671150030000000,  0.671150040000001,  0.671150030000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.328849970000000,  0.328849960000002,  0.328849970000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.723794730000000,  0.723794720000002,  0.251832820000000 ]    mass: 15.999400  - symbol: P  # 9    coordinates: [  0.406793990000000,  0.406793990000001,  0.406793990000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.593206010000000,  0.593206010000002,  0.593206010000000 ]    mass: 30.973762  - symbol: Sr # 11    coordinates: [  0.206406960000000,  0.206406950000002,  0.206406960000000 ]    mass: 87.620000  - symbol: Sr # 12    coordinates: [  0.793593040000000,  0.793593050000001,  0.793593040000000 ]    mass: 87.620000  - symbol: Sr # 13    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.186101572764490,     0.107445792958150,     0.050650758103674 ] # a*  - [    -0.186101572764490,     0.107445792958150,     0.050650758103674 ] # b*  - [    -0.000000000000000,    -0.214891585916300,     0.050650758103674 ] # c*unit_cell:  lattice:  - [     5.373409720000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.686704860000000,     4.653509330000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.743041120000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.314641270000000,  0.157320640000000,  0.433525910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.842679360000000,  0.685358730000000,  0.433525910000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.842679360000000,  0.157320640000000,  0.433525910000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.157320640000000,  0.842679360000000,  0.566474090000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.685358730000000,  0.842679360000000,  0.566474090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.337816700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.662183300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.157320640000000,  0.314641270000000,  0.566474090000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.981307930000000,  0.490653970000000,  0.766859240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.509346030000000,  0.018692070000000,  0.766859240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.509346030000000,  0.490653970000000,  0.766859240000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.823987310000000,  0.176012690000000,  0.899807420000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.352025400000000,  0.176012690000000,  0.899807420000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.671150040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.995516630000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.823987310000000,  0.647974600000000,  0.899807420000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.647974600000000,  0.823987310000000,  0.100192580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.176012690000000,  0.352025400000000,  0.100192580000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.176012690000000,  0.823987310000000,  0.100192580000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.490653970000000,  0.509346030000000,  0.233140760000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.018692070000000,  0.509346030000000,  0.233140760000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.004483370000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.328849960000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.490653970000000,  0.981307930000000,  0.233140760000000 ]    mass: 15.999400    reduced_to: 8  - symbol: P  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.406793990000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.593206010000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.740127330000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.926539340000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.073460660000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.259872670000000 ]    mass: 30.973762    reduced_to: 26  - symbol: Sr # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.539740290000000 ]    mass: 87.620000    reduced_to: 31  - symbol: Sr # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.460259710000000 ]    mass: 87.620000    reduced_to: 32  - symbol: Sr # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.873073620000000 ]    mass: 87.620000    reduced_to: 31  - symbol: Sr # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.793593050000000 ]    mass: 87.620000    reduced_to: 32  - symbol: Sr # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.206406950000000 ]    mass: 87.620000    reduced_to: 31  - symbol: Sr # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.126926380000000 ]    mass: 87.620000    reduced_to: 32  - symbol: Sr # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 33supercell:  lattice:  - [     5.373409720000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.686704860000000,     4.653509330000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.743041120000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.314641270000000,  0.157320640000000,  0.433525910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.842679360000000,  0.685358730000000,  0.433525910000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.842679360000000,  0.157320640000000,  0.433525910000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.157320640000000,  0.842679360000000,  0.566474090000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.685358730000000,  0.842679360000000,  0.566474090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.337816700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.662183300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.157320640000000,  0.314641270000000,  0.566474090000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.981307930000000,  0.490653970000000,  0.766859240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.509346030000000,  0.018692070000000,  0.766859240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.509346030000000,  0.490653970000000,  0.766859240000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.823987310000000,  0.176012690000000,  0.899807420000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.352025400000000,  0.176012690000000,  0.899807420000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.671150040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.995516630000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.823987310000000,  0.647974600000000,  0.899807420000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.647974600000000,  0.823987310000000,  0.100192580000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.176012690000000,  0.352025400000000,  0.100192580000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.176012690000000,  0.823987310000000,  0.100192580000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.490653970000000,  0.509346030000000,  0.233140760000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.018692070000000,  0.509346030000000,  0.233140760000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.004483370000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.328849960000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.490653970000000,  0.981307930000000,  0.233140760000000 ]    mass: 15.999400    reduced_to: 8  - symbol: P  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.406793990000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.593206010000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.740127330000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.926539340000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.073460660000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.259872670000000 ]    mass: 30.973762    reduced_to: 26  - symbol: Sr # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.539740290000000 ]    mass: 87.620000    reduced_to: 31  - symbol: Sr # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.460259710000000 ]    mass: 87.620000    reduced_to: 32  - symbol: Sr # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.873073620000000 ]    mass: 87.620000    reduced_to: 31  - symbol: Sr # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.793593050000000 ]    mass: 87.620000    reduced_to: 32  - symbol: Sr # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.206406950000000 ]    mass: 87.620000    reduced_to: 31  - symbol: Sr # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.126926380000000 ]    mass: 87.620000    reduced_to: 32  - symbol: Sr # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2736805300000000, -0.1216829300000000, -0.0818179100000000 ]  - [   0.0076327500000000,  0.0233835900000000,  0.0008923300000000 ]  - [   0.0571795700000000,  0.0054922500000000,  0.0016901900000000 ]  - [  -0.0016670100000000, -0.0005547300000000,  0.0015202000000000 ]  - [  -0.0001831500000000,  0.0003488800000000, -0.0010603100000000 ]  - [   0.0010639800000000, -0.0022247200000000, -0.0018361800000000 ]  - [  -0.0001504200000000, -0.0000785400000000,  0.0020497800000000 ]  - [  -0.0001333000000000, -0.0003097200000000, -0.0024793800000000 ]  - [   0.0002892800000000,  0.0001641600000000,  0.0006760600000000 ]  - [   0.0000154900000000, -0.0003709900000000,  0.0007156500000000 ]  - [  -0.0002905400000000,  0.0001840900000000,  0.0007205900000000 ]  - [  -0.0000230600000000,  0.0000142700000000,  0.0004760900000000 ]  - [   0.0000278500000000,  0.0000181600000000,  0.0004794100000000 ]  - [  -0.0002964800000000,  0.0003953400000000,  0.0004447700000000 ]  - [   0.0000021500000000, -0.0000022700000000,  0.0010311900000000 ]  - [  -0.0000008000000000, -0.0000302400000000,  0.0004759600000000 ]  - [   0.0002665000000000,  0.0001513000000000,  0.0006495900000000 ]  - [   0.0000248900000000, -0.0003373100000000,  0.0006391000000000 ]  - [  -0.0002686600000000,  0.0001824800000000,  0.0006260700000000 ]  - [   0.0004540000000000,  0.0001319700000000, -0.0001224600000000 ]  - [   0.0012521900000000,  0.0007693900000000, -0.0011400200000000 ]  - [   0.0000015000000000,  0.0000009300000000,  0.0008049900000000 ]  - [   0.0056172700000000,  0.0093389800000000,  0.0153973900000000 ]  - [   0.0002363300000000, -0.0000073700000000,  0.0000557000000000 ]  - [   0.1987998300000000,  0.0835944100000000,  0.0677825800000000 ]  - [   0.0021518700000000, -0.0018529700000000,  0.0006542200000000 ]  - [  -0.0000797500000000, -0.0000415400000000, -0.0017451600000000 ]  - [   0.0000019900000000,  0.0000001500000000, -0.0009608300000000 ]  - [  -0.0000187200000000,  0.0000003100000000, -0.0012268100000000 ]  - [  -0.0008726000000000, -0.0007218200000000,  0.0001100700000000 ]  - [  -0.0008187200000000, -0.0003274800000000,  0.0034560900000000 ]  - [   0.0020474000000000,  0.0033973000000000,  0.0031081100000000 ]  - [   0.0014158200000000,  0.0006265300000000, -0.0046254200000000 ]  - [   0.0000021600000000,  0.0000005300000000, -0.0012480400000000 ]  - [  -0.0000005200000000,  0.0000030600000000, -0.0006506400000000 ]  - [  -0.0002026000000000,  0.0001537200000000, -0.0005843800000000 ]  - [   0.0001416900000000,  0.0001555600000000, -0.0036066600000000 ]  - [   0.0000597500000000,  0.0000352100000000, -0.0004756600000000 ]  - [   0.0000025800000000,  0.0000000400000000, -0.0008762700000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.2844839200000000,  0.1289662500000000,  0.0874395200000000 ]  - [  -0.0075026000000000, -0.0236769700000000, -0.0007866900000000 ]  - [  -0.0584080200000000, -0.0054328100000000, -0.0016050600000000 ]  - [   0.0019076100000000,  0.0004484800000000, -0.0017151600000000 ]  - [  -0.0000312600000000, -0.0004761200000000,  0.0009296400000000 ]  - [  -0.0010400700000000,  0.0021948500000000,  0.0017250600000000 ]  - [   0.0001514000000000,  0.0000779600000000, -0.0018979300000000 ]  - [   0.0001666100000000,  0.0005765000000000,  0.0023067300000000 ]  - [  -0.0001000100000000, -0.0000603000000000, -0.0005271400000000 ]  - [  -0.0000088000000000,  0.0001492200000000, -0.0005602400000000 ]  - [   0.0001033200000000, -0.0000738400000000, -0.0005712000000000 ]  - [   0.0001701400000000, -0.0000985900000000, -0.0006147900000000 ]  - [  -0.0001658700000000, -0.0000935600000000, -0.0006131700000000 ]  - [   0.0003028700000000, -0.0003928100000000, -0.0005423700000000 ]  - [  -0.0000001900000000,  0.0000028400000000, -0.0008989000000000 ]  - [  -0.0000025100000000,  0.0001941300000000, -0.0006162400000000 ]  - [  -0.0001227500000000, -0.0000732000000000, -0.0005097300000000 ]  - [  -0.0000189200000000,  0.0001732300000000, -0.0004960900000000 ]  - [   0.0001256500000000, -0.0000982400000000, -0.0004852600000000 ]  - [  -0.0002725000000000, -0.0002356500000000, -0.0000234100000000 ]  - 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