# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/220fb834-1b14-4bb1-8516-3ccace40ab68/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 MgPS3 / C2/m (12) / materials id 675651](https://mdr.nims.go.jp/datasets/ae80a0e5-2f7b-4a48-aaa7-7e4dba5a045b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.016135245000000, -5.231711705000000, 0.000024705000000 ] # a - [ 3.016135245000000, 5.231711705000000, 0.000024705000000 ] # b - [ -1.968407660000000, 0.000000000000000, 6.660499280000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.666954020000000, 0.333045980000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.333045980000000, 0.666954020000000, 0.000000000000000 ] mass: 24.305000 - symbol: P # 3 coordinates: [ 0.054136290000000, 0.054136290000000, 0.164808940000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.945863710000000, 0.945863710000000, 0.835191060000000 ] mass: 30.973762 - symbol: S # 5 coordinates: [ 0.245432320000000, 0.245432320000000, 0.755403550000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.405189110000000, 0.080284410000000, 0.245172680000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.919715590000000, 0.594810890000000, 0.754827320000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.080284410000000, 0.405189110000000, 0.245172680000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.754567680000000, 0.754567680000000, 0.244596450000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.594810890000000, 0.919715590000000, 0.754827320000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.165774658307540, -0.095571015413970, 0.048992139106791 ] # a* - [ 0.165774658307540, 0.095571015413970, 0.048992139106791 ] # b* - [ -0.000001229776556, 0.000000000000000, 0.150138531251130 ] # c*unit_cell: lattice: - [ 6.032270490000000, 0.000000000000000, 0.000049410000000 ] # a - [ 0.000000000000000, 10.463423410000001, 0.000000000000000 ] # b - [ -1.968407660000000, 0.000000000000000, 6.660499280000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.500000000000000, 0.833045980000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.666954020000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.333045980000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.166954020000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: P # 5 coordinates: [ 0.554136290000000, 0.500000000000000, 0.164808940000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.945863710000000, 0.000000000000000, 0.835191060000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.054136290000000, 0.000000000000000, 0.164808940000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.445863710000000, 0.500000000000000, 0.835191060000000 ] mass: 30.973762 reduced_to: 6 - symbol: S # 9 coordinates: [ 0.745432320000000, 0.500000000000000, 0.755403550000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.242736760000000, 0.837547650000000, 0.245172680000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.757263240000000, 0.837547650000000, 0.754827320000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.742736760000000, 0.662452350000000, 0.245172680000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.754567680000000, 0.000000000000000, 0.244596450000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.257263240000000, 0.662452350000000, 0.754827320000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.245432320000000, 0.000000000000000, 0.755403550000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.742736760000000, 0.337547650000000, 0.245172680000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 17 coordinates: [ 0.257263240000000, 0.337547650000000, 0.754827320000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 18 coordinates: [ 0.242736760000000, 0.162452350000000, 0.245172680000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 19 coordinates: [ 0.254567680000000, 0.500000000000000, 0.244596450000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 20 coordinates: [ 0.757263240000000, 0.162452350000000, 0.754827320000000 ] mass: 32.065000 reduced_to: 14supercell: lattice: - [ 12.064540980000000, 0.000000000000000, 0.000098820000000 ] # a - [ 0.000000000000000, 10.463423410000001, 0.000000000000000 ] # b - [ -3.936815320000000, 0.000000000000000, 13.320998560000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.250000000000000, 0.833045980000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.750000000000000, 0.833045980000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.250000000000000, 0.833045980000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.750000000000000, 0.833045980000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.666954020000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.666954020000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.666954020000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.666954020000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.333045980000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.333045980000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.333045980000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.333045980000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.250000000000000, 0.166954020000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 14 coordinates: [ 0.750000000000000, 0.166954020000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 15 coordinates: [ 0.250000000000000, 0.166954020000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 16 coordinates: [ 0.750000000000000, 0.166954020000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: P # 17 coordinates: [ 0.277068145000000, 0.500000000000000, 0.082404470000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.777068145000000, 0.500000000000000, 0.082404470000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.277068145000000, 0.500000000000000, 0.582404470000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.777068145000000, 0.500000000000000, 0.582404470000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.472931855000000, 0.000000000000000, 0.417595530000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.972931855000000, 0.000000000000000, 0.417595530000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.472931855000000, 0.000000000000000, 0.917595530000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.972931855000000, 0.000000000000000, 0.917595530000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.027068145000000, 0.000000000000000, 0.082404470000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 26 coordinates: [ 0.527068145000000, 0.000000000000000, 0.082404470000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 27 coordinates: [ 0.027068145000000, 0.000000000000000, 0.582404470000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 28 coordinates: [ 0.527068145000000, 0.000000000000000, 0.582404470000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 29 coordinates: [ 0.222931855000000, 0.500000000000000, 0.417595530000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 30 coordinates: [ 0.722931855000000, 0.500000000000000, 0.417595530000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 31 coordinates: [ 0.222931855000000, 0.500000000000000, 0.917595530000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 32 coordinates: [ 0.722931855000000, 0.500000000000000, 0.917595530000000 ] mass: 30.973762 reduced_to: 21 - symbol: S # 33 coordinates: [ 0.372716160000000, 0.500000000000000, 0.377701775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.872716160000000, 0.500000000000000, 0.377701775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.372716160000000, 0.500000000000000, 0.877701775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.872716160000000, 0.500000000000000, 0.877701775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.121368380000000, 0.837547650000000, 0.122586340000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.621368380000000, 0.837547650000000, 0.122586340000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.121368380000000, 0.837547650000000, 0.622586340000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.621368380000000, 0.837547650000000, 0.622586340000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.378631620000000, 0.837547650000000, 0.377413660000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.878631620000000, 0.837547650000000, 0.377413660000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.378631620000000, 0.837547650000000, 0.877413660000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.878631620000000, 0.837547650000000, 0.877413660000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.371368380000000, 0.662452350000000, 0.122586340000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.871368380000000, 0.662452350000000, 0.122586340000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.371368380000000, 0.662452350000000, 0.622586340000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.871368380000000, 0.662452350000000, 0.622586340000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.377283840000000, 0.000000000000000, 0.122298225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.877283840000000, 0.000000000000000, 0.122298225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.377283840000000, 0.000000000000000, 0.622298225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.877283840000000, 0.000000000000000, 0.622298225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.128631620000000, 0.662452350000000, 0.377413660000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.628631620000000, 0.662452350000000, 0.377413660000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.128631620000000, 0.662452350000000, 0.877413660000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.628631620000000, 0.662452350000000, 0.877413660000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.122716160000000, 0.000000000000000, 0.377701775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.622716160000000, 0.000000000000000, 0.377701775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 59 coordinates: [ 0.122716160000000, 0.000000000000000, 0.877701775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 60 coordinates: [ 0.622716160000000, 0.000000000000000, 0.877701775000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 61 coordinates: [ 0.371368380000000, 0.337547650000000, 0.122586340000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.871368380000000, 0.337547650000000, 0.122586340000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 63 coordinates: [ 0.371368380000000, 0.337547650000000, 0.622586340000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 64 coordinates: [ 0.871368380000000, 0.337547650000000, 0.622586340000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 65 coordinates: [ 0.128631620000000, 0.337547650000000, 0.377413660000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.628631620000000, 0.337547650000000, 0.377413660000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 67 coordinates: [ 0.128631620000000, 0.337547650000000, 0.877413660000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 68 coordinates: [ 0.628631620000000, 0.337547650000000, 0.877413660000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 69 coordinates: [ 0.121368380000000, 0.162452350000000, 0.122586340000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 70 coordinates: [ 0.621368380000000, 0.162452350000000, 0.122586340000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 71 coordinates: [ 0.121368380000000, 0.162452350000000, 0.622586340000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 72 coordinates: [ 0.621368380000000, 0.162452350000000, 0.622586340000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 73 coordinates: [ 0.127283840000000, 0.500000000000000, 0.122298225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 74 coordinates: [ 0.627283840000000, 0.500000000000000, 0.122298225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 75 coordinates: [ 0.127283840000000, 0.500000000000000, 0.622298225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 76 coordinates: [ 0.627283840000000, 0.500000000000000, 0.622298225000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 77 coordinates: [ 0.378631620000000, 0.162452350000000, 0.377413660000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 78 coordinates: [ 0.878631620000000, 0.162452350000000, 0.377413660000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 79 coordinates: [ 0.378631620000000, 0.162452350000000, 0.877413660000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 80 coordinates: [ 0.878631620000000, 0.162452350000000, 0.877413660000000 ] mass: 32.065000 reduced_to: 53born_effective_charge:- # 1 (Mg) - [ 2.483204460000000, -0.000000000000000, -0.004634530000000 ] - [ -0.000000000000000, 2.517970840000000, -0.000000000000000 ] - [ 0.012550150000000, -0.000000000000000, 1.166726140000000 ]- # 2 (Mg) - [ 2.483204460000000, -0.000000000000000, -0.004634530000000 ] - [ -0.000000000000000, 2.517970840000000, -0.000000000000000 ] - [ 0.012550150000000, -0.000000000000000, 1.166726140000000 ]- # 3 (P) - [ 2.708927960000000, -0.000000000000000, -0.044613100000000 ] - [ -0.000000000000000, 2.751988500000000, -0.000000000000000 ] - [ -0.037338140000000, -0.000000000000000, 0.894055090000000 ]- # 4 (P) - [ 2.708927960000000, -0.000000000000000, -0.044613100000000 ] - [ -0.000000000000000, 2.751988500000000, -0.000000000000000 ] - [ -0.037338140000000, -0.000000000000000, 0.894055090000000 ]- # 5 (S) - [ -2.158838630000000, -0.000000000000000, -0.051595880000000 ] - [ -0.000000000000000, -1.300626820000000, -0.000000000000000 ] - [ 0.121256950000000, 0.000000000000000, -0.727932930000000 ]- # 6 (S) - [ -1.516646890000000, 0.410207610000000, 0.050421750000000 ] - [ 0.418945750000000, -1.984666260000000, -0.062728780000000 ] - [ -0.048234480000000, 0.092517220000000, -0.666424150000000 ]- # 7 (S) - [ -1.516646890000001, -0.410207610000000, 0.050421750000000 ] - [ -0.418945750000000, -1.984666260000000, 0.062728780000000 ] - [ -0.048234480000000, -0.092517220000000, -0.666424150000000 ]- # 8 (S) - [ -1.516646890000001, -0.410207610000000, 0.050421750000000 ] - [ -0.418945750000000, -1.984666260000000, 0.062728780000000 ] - [ -0.048234480000000, -0.092517220000000, -0.666424150000000 ]- # 9 (S) - [ -2.158838630000000, -0.000000000000000, -0.051595880000000 ] - [ -0.000000000000000, -1.300626820000000, -0.000000000000000 ] - [ 0.121256950000000, 0.000000000000000, -0.727932930000000 ]- # 10 (S) - [ -1.516646890000001, 0.410207610000000, 0.050421750000000 ] - [ 0.418945750000000, -1.984666260000000, -0.062728780000000 ] - [ -0.048234480000000, 0.092517220000000, -0.666424150000000 ]dielectric_constant: - [ 5.922957560000000, 0.000000000000000, -0.017944230000000 ] - [ 0.000000000000000, 6.083582620000000, 0.000000000000000 ] - [ -0.017941490000000, 0.000000000000000, 3.993726330000000 ]displacements:- atom: 1 displacement: [ 0.0099999999996645, 0.0000000000000000, 0.0000000819094569 ] forces: - [ -0.0523107000000000, -0.0005495400000000, 0.0000658600000000 ] - [ 0.0026931000000000, -0.0004905900000000, 0.0000881800000000 ] - [ -0.0004838400000000, -0.0004910300000000, -0.0003404200000000 ] - [ 0.0004103300000000, -0.0004912600000000, 0.0001863500000000 ] - [ 0.0048674900000000, 0.0055738400000000, 0.0007529900000000 ] - [ 0.0049290200000000, -0.0046495800000000, 0.0007567800000000 ] - [ 0.0000648900000000, 0.0005421500000000, 0.0000230000000000 ] - [ 0.0000654300000000, 0.0004413900000000, 0.0000225300000000 ] - [ 0.0004537500000000, -0.0016457700000000, 0.0000197300000000 ] - [ 0.0004545100000000, 0.0006635200000000, 0.0000241300000000 ] - [ 0.0000547500000000, -0.0005977800000000, 0.0000470900000000 ] - [ 0.0000551700000000, -0.0003843100000000, 0.0000468300000000 ] - [ -0.0045602000000000, 0.0004838500000000, -0.0020169900000000 ] - [ 0.0021121600000000, 0.0004915600000000, 0.0005277300000000 ] - [ -0.0005855800000000, 0.0004919400000000, -0.0001672200000000 ] - [ 0.0003889800000000, 0.0004919600000000, 0.0001866100000000 ] - [ -0.0051235200000000, -0.0038118300000000, -0.0043579900000000 ] - [ 0.0011268200000000, 0.0006281500000000, -0.0001548000000000 ] - [ -0.0005179500000000, -0.0002589900000000, -0.0006992100000000 ] - [ 0.0005136900000000, 0.0000644800000000, -0.0004997400000000 ] - [ -0.0004640800000000, -0.0002075900000000, 0.0008166600000000 ] - [ 0.0004660300000000, 0.0000184200000000, 0.0006408000000000 ] - [ 0.0064934000000000, 0.0100705600000000, 0.0018236800000000 ] - [ 0.0058229400000000, -0.0019105500000000, 0.0026516800000000 ] - [ 0.0067623700000000, -0.0100536400000000, 0.0006595900000000 ] - [ 0.0061257000000000, 0.0019592600000000, 0.0015046300000000 ] - [ -0.0001489700000000, 0.0002082800000000, -0.0003666300000000 ] - 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