# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d7b2917-a673-44f7-8411-2e0e037576bd/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 Ga3PO7 / R3m (160) / materials id 3107](https://mdr.nims.go.jp/datasets/ffeb5cff-3c29-473a-a14f-e1baae0c4107)

## 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: "R3m"  number: 160  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,   2 ]primitive_cell:  lattice:  - [     3.958390020000004,     2.285377543333331,     2.251291156666664 ] # a  - [    -3.958390019999996,     2.285377543333331,     2.251291156666664 ] # b  - [     0.000000000000004,    -4.570755086666669,     2.251291156666664 ] # c  points:  - symbol: O  # 1    coordinates: [  0.290160390000000,  0.290160380000003,  0.968379570000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.356125990000000,  0.735707770000003,  0.735707790000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.735707790000000,  0.735707770000003,  0.356125990000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.968379570000000,  0.290160380000003,  0.290160390000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.290160390000000,  0.968379560000002,  0.290160390000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.889084370000000,  0.889084360000001,  0.889084370000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.735707790000000,  0.356125970000003,  0.735707790000000 ]    mass: 15.999400  - symbol: P  # 8    coordinates: [  0.124289050000000,  0.124289040000001,  0.124289050000000 ]    mass: 30.973762  - symbol: Ga # 9    coordinates: [  0.583882610000000,  0.583882620000000,  0.974152770000000 ]    mass: 69.723000  - symbol: Ga # 10    coordinates: [  0.974152770000000,  0.583882620000000,  0.583882610000000 ]    mass: 69.723000  - symbol: Ga # 11    coordinates: [  0.583882610000000,  0.974152780000000,  0.583882610000000 ]    mass: 69.723000  reciprocal_lattice: # without 2pi  - [     0.126313980551113,     0.072927410682252,     0.148063182474753 ] # a*  - [    -0.126313980551113,     0.072927410682252,     0.148063182474753 ] # b*  - [     0.000000000000000,    -0.145854821364504,     0.148063182474753 ] # c*unit_cell:  lattice:  - [     7.916780040000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.958390020000000,     6.856132630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.753873470000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.440593610000000,  0.881187210000000,  0.849566780000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.413612140000000,  0.206806060000000,  0.942513850000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.793193940000000,  0.586387860000000,  0.942513850000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.118812790000000,  0.559406390000000,  0.849566780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.440593610000000,  0.559406390000000,  0.849566780000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.222417700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.793193940000000,  0.206806060000000,  0.942513850000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.107260280000000,  0.214520540000000,  0.182900120000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.080278800000000,  0.540139400000000,  0.275847190000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 10    coordinates: [  0.459860600000000,  0.919721200000000,  0.275847190000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 11    coordinates: [  0.785479460000000,  0.892739720000000,  0.182900120000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 12    coordinates: [  0.107260280000000,  0.892739720000000,  0.182900120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.555751040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 14    coordinates: [  0.459860600000000,  0.540139400000000,  0.275847190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 15    coordinates: [  0.773926940000000,  0.547853880000000,  0.516233450000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.746945470000000,  0.873472730000000,  0.609180520000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.126527270000000,  0.253054530000000,  0.609180520000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.452146120000000,  0.226073060000000,  0.516233450000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.773926940000000,  0.226073060000000,  0.516233450000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.889084370000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.126527270000000,  0.873472730000000,  0.609180520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: P  # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.457622380000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.790955720000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.124289050000000 ]    mass: 30.973762    reduced_to: 22  - symbol: Ga # 25    coordinates: [  0.536576610000000,  0.073153230000000,  0.047306000000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.926846770000000,  0.463423390000000,  0.047306000000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 27    coordinates: [  0.536576610000000,  0.463423390000000,  0.047306000000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 28    coordinates: [  0.203243280000000,  0.406486560000000,  0.380639330000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 29    coordinates: [  0.593513440000000,  0.796756720000000,  0.380639330000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 30    coordinates: [  0.203243280000000,  0.796756720000000,  0.380639330000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 31    coordinates: [  0.869909940000000,  0.739819900000000,  0.713972660000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 32    coordinates: [  0.260180100000000,  0.130090060000000,  0.713972660000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 33    coordinates: [  0.869909940000000,  0.130090060000000,  0.713972660000000 ]    mass: 69.723000    reduced_to: 27supercell:  lattice:  - [     7.916780040000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.958390020000000,     6.856132630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.507746940000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.440593610000000,  0.881187210000000,  0.424783390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.440593610000000,  0.881187210000000,  0.924783390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.413612140000000,  0.206806060000000,  0.471256925000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.413612140000000,  0.206806060000000,  0.971256925000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.793193940000000,  0.586387860000000,  0.471256925000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.793193940000000,  0.586387860000000,  0.971256925000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.118812790000000,  0.559406390000000,  0.424783390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.118812790000000,  0.559406390000000,  0.924783390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.440593610000000,  0.559406390000000,  0.424783390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.440593610000000,  0.559406390000000,  0.924783390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.111208850000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.611208850000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.793193940000000,  0.206806060000000,  0.471256925000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.793193940000000,  0.206806060000000,  0.971256925000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.107260280000000,  0.214520540000000,  0.091450060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.107260280000000,  0.214520540000000,  0.591450060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.080278800000000,  0.540139400000000,  0.137923595000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.080278800000000,  0.540139400000000,  0.637923595000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 19    coordinates: [  0.459860600000000,  0.919721200000000,  0.137923595000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.459860600000000,  0.919721200000000,  0.637923595000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 21    coordinates: [  0.785479460000000,  0.892739720000000,  0.091450060000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.785479460000000,  0.892739720000000,  0.591450060000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 23    coordinates: [  0.107260280000000,  0.892739720000000,  0.091450060000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.107260280000000,  0.892739720000000,  0.591450060000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.277875520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.777875520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 27    coordinates: [  0.459860600000000,  0.540139400000000,  0.137923595000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.459860600000000,  0.540139400000000,  0.637923595000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 29    coordinates: [  0.773926940000000,  0.547853880000000,  0.258116725000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.773926940000000,  0.547853880000000,  0.758116725000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.746945470000000,  0.873472730000000,  0.304590260000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.746945470000000,  0.873472730000000,  0.804590260000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 33    coordinates: [  0.126527270000000,  0.253054530000000,  0.304590260000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.126527270000000,  0.253054530000000,  0.804590260000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.452146120000000,  0.226073060000000,  0.258116725000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.452146120000000,  0.226073060000000,  0.758116725000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 37    coordinates: [  0.773926940000000,  0.226073060000000,  0.258116725000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.773926940000000,  0.226073060000000,  0.758116725000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.444542185000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.944542185000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 41    coordinates: [  0.126527270000000,  0.873472730000000,  0.304590260000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.126527270000000,  0.873472730000000,  0.804590260000000 ]    mass: 15.999400    reduced_to: 13  - symbol: P  # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.228811190000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.728811190000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 45    coordinates: [  0.333333330000000,  0.666666670000000,  0.395477860000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 46    coordinates: [  0.333333330000000,  0.666666670000000,  0.895477860000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.062144525000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.562144525000000 ]    mass: 30.973762    reduced_to: 43  - symbol: Ga # 49    coordinates: [  0.536576610000000,  0.073153230000000,  0.023653000000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 50    coordinates: [  0.536576610000000,  0.073153230000000,  0.523653000000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 51    coordinates: [  0.926846770000000,  0.463423390000000,  0.023653000000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 52    coordinates: [  0.926846770000000,  0.463423390000000,  0.523653000000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 53    coordinates: [  0.536576610000000,  0.463423390000000,  0.023653000000000 ]    mass: 69.723000    reduced_to: 53  - symbol: Ga # 54    coordinates: [  0.536576610000000,  0.463423390000000,  0.523653000000000 ]    mass: 69.723000    reduced_to: 53  - symbol: Ga # 55    coordinates: [  0.203243280000000,  0.406486560000000,  0.190319665000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 56    coordinates: [  0.203243280000000,  0.406486560000000,  0.690319665000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 57    coordinates: [  0.593513440000000,  0.796756720000000,  0.190319665000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 58    coordinates: [  0.593513440000000,  0.796756720000000,  0.690319665000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 59    coordinates: [  0.203243280000000,  0.796756720000000,  0.190319665000000 ]    mass: 69.723000    reduced_to: 53  - symbol: Ga # 60    coordinates: [  0.203243280000000,  0.796756720000000,  0.690319665000000 ]    mass: 69.723000    reduced_to: 53  - symbol: Ga # 61    coordinates: [  0.869909940000000,  0.739819900000000,  0.356986330000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 62    coordinates: [  0.869909940000000,  0.739819900000000,  0.856986330000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 63    coordinates: [  0.260180100000000,  0.130090060000000,  0.356986330000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 64    coordinates: [  0.260180100000000,  0.130090060000000,  0.856986330000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 65    coordinates: [  0.869909940000000,  0.130090060000000,  0.356986330000000 ]    mass: 69.723000    reduced_to: 53  - symbol: Ga # 66    coordinates: [  0.869909940000000,  0.130090060000000,  0.856986330000000 ]    mass: 69.723000    reduced_to: 53displacements:- atom:    1  displacement:    [  -0.0050000000004450,  0.0086602540375875,  0.0000000000000000 ]  forces:  - [   0.0266765500000000, -0.3935817000000000, -0.1479303400000000 ]  - [   0.0000120200000000,  0.0005998600000000,  0.0006534500000000 ]  - [  -0.0180052300000000,  0.0253725600000000,  0.0032819300000000 ]  - [  -0.0024550300000000, -0.0012908500000000,  0.0008589800000000 ]  - [  -0.0011324300000000,  0.0047785800000000, -0.0018305700000000 ]  - [  -0.0000183200000000,  0.0027607700000000,  0.0009180800000000 ]  - [   0.0160396900000000,  0.0159825300000000, -0.0022706500000000 ]  - [  -0.0008090600000000, -0.0004934400000000,  0.0009102500000000 ]  - [  -0.0216108600000000,  0.0420980700000000, -0.0028884000000000 ]  - [   0.0008232700000000, -0.0004781100000000,  0.0009002400000000 ]  - [   0.0001547100000000,  0.0005681600000000, -0.0012279700000000 ]  - [   0.0002344800000000,  0.0021357900000000,  0.0014862600000000 ]  - [   0.0142338400000000,  0.0143748500000000,  0.0012101500000000 ]  - [   0.0024712500000000, -0.0013256400000000,  0.0008704100000000 ]  - [  -0.0000706700000000,  0.0010513000000000,  0.0004860800000000 ]  - [  -0.0002523500000000,  0.0012522900000000,  0.0001301200000000 ]  - [  -0.0000149200000000, -0.0005261700000000,  0.0031445500000000 ]  - [  -0.0024926500000000, -0.0016808100000000, -0.0016194100000000 ]  - [   0.0002485600000000,  0.0008914600000000,  0.0017904000000000 ]  - [   0.0016643100000000, -0.0016927700000000,  0.0106465900000000 ]  - [  -0.0008160500000000, -0.0004850800000000,  0.0005201400000000 ]  - [  -0.0003423100000000, -0.0009693100000000, -0.0006668000000000 ]  - [   0.0003373600000000, -0.0002613800000000, -0.0002201200000000 ]  - [  -0.0018875000000000, -0.0003142000000000,  0.0003514100000000 ]  - [   0.0037710600000000,  0.0148637100000000,  0.0246766000000000 ]  - [   0.0000699700000000, -0.0015404200000000,  0.0015134000000000 ]  - 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