# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4acd8537-ca01-4fa7-9c4a-5f6723aaf73a/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 K2MnS2 / Ibam (72) / materials id 8713](https://mdr.nims.go.jp/datasets/24662935-4dbb-40c0-97c5-c08a5c973286) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Mn # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Mn # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 54.938045 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.080851880378731, 0.179663759525577 ] # a* - [ 0.145521858256969, 0.000000000000000, 0.179663759525577 ] # b* - [ 0.145521858256969, 0.080851880378731, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.871819890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.368296140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.565952770000000 ] # c points: - symbol: S # 1 coordinates: [ 0.323815250000000, 0.403852880000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.823815250000000, 0.096147120000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.176184750000000, 0.096147120000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.676184750000000, 0.403852880000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.823815250000000, 0.903852880000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.323815250000000, 0.596147120000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 7 coordinates: [ 0.676184750000000, 0.596147120000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 8 coordinates: [ 0.176184750000000, 0.903852880000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 4 - symbol: K # 9 coordinates: [ 0.847015710000000, 0.351963560000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.347015710000000, 0.148036440000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.652984290000000, 0.148036440000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.152984290000000, 0.351963560000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.347015710000000, 0.851963560000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.847015710000000, 0.648036440000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 15 coordinates: [ 0.152984290000000, 0.648036440000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 16 coordinates: [ 0.652984290000000, 0.851963560000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 12 - symbol: Mn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 17 - symbol: Mn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 18 - symbol: Mn # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 17 - symbol: Mn # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 18supercell: lattice: - [ 13.743639780000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.368296140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.697858310000001 ] # c points: - symbol: S # 1 coordinates: [ 0.161907625000000, 0.403852880000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.661907625000000, 0.403852880000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.161907625000000, 0.403852880000000, 0.333333333333333 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.661907625000000, 0.403852880000000, 0.333333333333333 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.161907625000000, 0.403852880000000, 0.666666666666667 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.661907625000000, 0.403852880000000, 0.666666666666667 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.411907625000000, 0.096147120000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.911907625000000, 0.096147120000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 7 - 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symbol: K # 63 coordinates: [ 0.326492145000000, 0.148036440000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 64 coordinates: [ 0.826492145000000, 0.148036440000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 65 coordinates: [ 0.326492145000000, 0.148036440000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 61 - symbol: K # 66 coordinates: [ 0.826492145000000, 0.148036440000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 61 - symbol: K # 67 coordinates: [ 0.076492145000000, 0.351963560000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 67 - symbol: K # 68 coordinates: [ 0.576492145000000, 0.351963560000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 67 - symbol: K # 69 coordinates: [ 0.076492145000000, 0.351963560000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 70 coordinates: [ 0.576492145000000, 0.351963560000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 71 coordinates: [ 0.076492145000000, 0.351963560000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 67 - symbol: K # 72 coordinates: [ 0.576492145000000, 0.351963560000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 67 - symbol: K # 73 coordinates: [ 0.173507855000000, 0.851963560000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 49 - symbol: K # 74 coordinates: [ 0.673507855000000, 0.851963560000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 49 - symbol: K # 75 coordinates: [ 0.173507855000000, 0.851963560000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 76 coordinates: [ 0.673507855000000, 0.851963560000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 77 coordinates: [ 0.173507855000000, 0.851963560000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 49 - symbol: K # 78 coordinates: [ 0.673507855000000, 0.851963560000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 49 - symbol: K # 79 coordinates: [ 0.423507855000000, 0.648036440000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 55 - symbol: K # 80 coordinates: [ 0.923507855000000, 0.648036440000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 55 - symbol: K # 81 coordinates: [ 0.423507855000000, 0.648036440000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 82 coordinates: [ 0.923507855000000, 0.648036440000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 83 coordinates: [ 0.423507855000000, 0.648036440000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 55 - symbol: K # 84 coordinates: [ 0.923507855000000, 0.648036440000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 55 - symbol: K # 85 coordinates: [ 0.076492145000000, 0.648036440000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 86 coordinates: [ 0.576492145000000, 0.648036440000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 87 coordinates: [ 0.076492145000000, 0.648036440000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 61 - symbol: K # 88 coordinates: [ 0.576492145000000, 0.648036440000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 61 - symbol: K # 89 coordinates: [ 0.076492145000000, 0.648036440000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 61 - symbol: K # 90 coordinates: [ 0.576492145000000, 0.648036440000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 61 - symbol: K # 91 coordinates: [ 0.326492145000000, 0.851963560000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 92 coordinates: [ 0.826492145000000, 0.851963560000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 67 - symbol: K # 93 coordinates: [ 0.326492145000000, 0.851963560000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 67 - symbol: K # 94 coordinates: [ 0.826492145000000, 0.851963560000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 67 - symbol: K # 95 coordinates: [ 0.326492145000000, 0.851963560000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 67 - symbol: K # 96 coordinates: [ 0.826492145000000, 0.851963560000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 67 - symbol: Mn # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 97 - symbol: Mn # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 97 - symbol: Mn # 99 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 97 - symbol: Mn # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 97 - symbol: Mn # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 97 - symbol: Mn # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 97 - symbol: Mn # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 103 - symbol: Mn # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 103 - symbol: Mn # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 103 - symbol: Mn # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 103 - symbol: Mn # 107 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 103 - symbol: Mn # 108 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 103 - symbol: Mn # 109 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 97 - symbol: Mn # 110 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 54.938045 reduced_to: 97 - symbol: Mn # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 97 - symbol: Mn # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.583333333333333 ] mass: 54.938045 reduced_to: 97 - symbol: Mn # 113 coordinates: [ 0.250000000000000, 0.500000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 97 - symbol: Mn # 114 coordinates: [ 0.750000000000000, 0.500000000000000, 0.916666666666667 ] mass: 54.938045 reduced_to: 97 - symbol: Mn # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 103 - symbol: Mn # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.083333333333333 ] mass: 54.938045 reduced_to: 103 - symbol: Mn # 117 coordinates: [ 0.250000000000000, 0.500000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 103 - symbol: Mn # 118 coordinates: [ 0.750000000000000, 0.500000000000000, 0.416666666666667 ] mass: 54.938045 reduced_to: 103 - symbol: Mn # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 103 - symbol: Mn # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 54.938045 reduced_to: 103born_effective_charge:- # 1 (S) - [ -2.431870850000000, -1.701543250000001, -0.000000000000000 ] - [ -0.745137200000000, -0.695157790000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.200772330000000 ]- # 2 (S) - [ -2.431870850000000, 1.701543250000001, -0.000000000000000 ] - [ 0.745137200000000, -0.695157790000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.200772330000000 ]- # 3 (S) - [ -2.431870850000000, -1.701543250000001, -0.000000000000000 ] - [ -0.745137200000000, -0.695157790000000, -0.000000000000000 ] - 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