# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/443305b1-da1d-4b17-a803-91a9645f4407/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 LiLa2SbO6 / P2_1/c (14) / materials id 6674](https://mdr.nims.go.jp/datasets/c154aba5-10d4-41e2-857a-947bdb3b2335) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.585628460000000, 0.000000000000000, -0.002693920000000 ] # a - [ 0.000000000000000, 5.730223530000000, 0.000000000000000 ] # b - [ -5.533916560000000, 0.000000000000000, 7.933165350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: O # 3 coordinates: [ 0.350338230000000, 0.471364670000000, 0.757676330000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.649661770000000, 0.971364670000000, 0.742323670000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.649661770000000, 0.528635330000000, 0.242323670000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.350338230000000, 0.028635330000000, 0.257676330000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.254968450000000, 0.784805830000000, 0.948811550000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.745031550000000, 0.284805830000000, 0.551188450000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.166862190000000, 0.196400230000000, 0.453246410000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.833137810000000, 0.696400230000000, 0.046753590000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.833137810000000, 0.803599770000000, 0.546753590000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.166862190000000, 0.303599770000000, 0.953246410000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.254968450000000, 0.715194170000000, 0.448811550000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.745031550000000, 0.215194170000000, 0.051188450000000 ] mass: 15.999400 - symbol: Sb # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: La # 17 coordinates: [ 0.763434270000000, 0.950352810000000, 0.251054260000000 ] mass: 138.905470 - symbol: La # 18 coordinates: [ 0.236565730000000, 0.450352810000000, 0.248945740000000 ] mass: 138.905470 - symbol: La # 19 coordinates: [ 0.236565730000000, 0.049647190000000, 0.748945740000000 ] mass: 138.905470 - symbol: La # 20 coordinates: [ 0.763434270000000, 0.549647190000000, 0.751054260000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.179091136031459, 0.000000000000000, 0.124928116295182 ] # a* - [ 0.000000000000000, 0.174513261963447, 0.000000000000000 ] # b* - [ 0.000060815219637, 0.000000000000000, 0.126095511970017 ] # c*unit_cell: lattice: - [ 5.585628460000000, 0.000000000000000, -0.002693920000000 ] # a - [ 0.000000000000000, 5.730223530000000, 0.000000000000000 ] # b - [ -5.533916560000000, 0.000000000000000, 7.933165350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.350338230000000, 0.471364670000000, 0.757676330000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.649661770000000, 0.971364670000000, 0.742323670000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.649661770000000, 0.528635330000000, 0.242323670000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.350338230000000, 0.028635330000000, 0.257676330000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.254968450000000, 0.784805830000000, 0.948811550000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.745031550000000, 0.284805830000000, 0.551188450000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.166862190000000, 0.196400230000000, 0.453246410000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.833137810000000, 0.696400230000000, 0.046753590000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.833137810000000, 0.803599770000000, 0.546753590000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.166862190000000, 0.303599770000000, 0.953246410000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.254968450000000, 0.715194170000000, 0.448811550000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.745031550000000, 0.215194170000000, 0.051188450000000 ] mass: 15.999400 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 16 - symbol: La # 17 coordinates: [ 0.763434270000000, 0.950352810000000, 0.251054260000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.236565730000000, 0.450352810000000, 0.248945740000000 ] mass: 138.905470 reduced_to: 18 - symbol: La # 19 coordinates: [ 0.236565730000000, 0.049647190000000, 0.748945740000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 20 coordinates: [ 0.763434270000000, 0.549647190000000, 0.751054260000000 ] mass: 138.905470 reduced_to: 20supercell: lattice: - [ 11.171256919999999, 0.000000000000000, -0.005387840000000 ] # a - [ 0.000000000000000, 11.460447060000000, 0.000000000000000 ] # b - [ -5.533916560000000, 0.000000000000000, 7.933165350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.175169115000000, 0.235682335000000, 0.757676330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.675169115000000, 0.235682335000000, 0.757676330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.175169115000000, 0.735682335000000, 0.757676330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.675169115000000, 0.735682335000000, 0.757676330000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.324830885000000, 0.485682335000000, 0.742323670000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.824830885000000, 0.485682335000000, 0.742323670000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.324830885000000, 0.985682335000000, 0.742323670000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.824830885000000, 0.985682335000000, 0.742323670000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.324830885000000, 0.264317665000000, 0.242323670000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.824830885000000, 0.264317665000000, 0.242323670000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.324830885000000, 0.764317665000000, 0.242323670000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.824830885000000, 0.764317665000000, 0.242323670000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.175169115000000, 0.014317665000000, 0.257676330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.675169115000000, 0.014317665000000, 0.257676330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.175169115000000, 0.514317665000000, 0.257676330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.675169115000000, 0.514317665000000, 0.257676330000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.127484225000000, 0.392402915000000, 0.948811550000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.627484225000000, 0.392402915000000, 0.948811550000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.127484225000000, 0.892402915000000, 0.948811550000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.627484225000000, 0.892402915000000, 0.948811550000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.372515775000000, 0.142402915000000, 0.551188450000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.872515775000000, 0.142402915000000, 0.551188450000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.372515775000000, 0.642402915000000, 0.551188450000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.872515775000000, 0.642402915000000, 0.551188450000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.083431095000000, 0.098200115000000, 0.453246410000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.583431095000000, 0.098200115000000, 0.453246410000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.083431095000000, 0.598200115000000, 0.453246410000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.583431095000000, 0.598200115000000, 0.453246410000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.416568905000000, 0.348200115000000, 0.046753590000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.916568905000000, 0.348200115000000, 0.046753590000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.416568905000000, 0.848200115000000, 0.046753590000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.916568905000000, 0.848200115000000, 0.046753590000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.416568905000000, 0.401799885000000, 0.546753590000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.916568905000000, 0.401799885000000, 0.546753590000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.416568905000000, 0.901799885000000, 0.546753590000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.916568905000000, 0.901799885000000, 0.546753590000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.083431095000000, 0.151799885000000, 0.953246410000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.583431095000000, 0.151799885000000, 0.953246410000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.083431095000000, 0.651799885000000, 0.953246410000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.583431095000000, 0.651799885000000, 0.953246410000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.127484225000000, 0.357597085000000, 0.448811550000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.627484225000000, 0.357597085000000, 0.448811550000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.127484225000000, 0.857597085000000, 0.448811550000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.627484225000000, 0.857597085000000, 0.448811550000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.372515775000000, 0.107597085000000, 0.051188450000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.872515775000000, 0.107597085000000, 0.051188450000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.372515775000000, 0.607597085000000, 0.051188450000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.872515775000000, 0.607597085000000, 0.051188450000000 ] mass: 15.999400 reduced_to: 53 - symbol: Sb # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 61 - symbol: La # 65 coordinates: [ 0.381717135000000, 0.475176405000000, 0.251054260000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 66 coordinates: [ 0.881717135000000, 0.475176405000000, 0.251054260000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 67 coordinates: [ 0.381717135000000, 0.975176405000000, 0.251054260000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 68 coordinates: [ 0.881717135000000, 0.975176405000000, 0.251054260000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 69 coordinates: [ 0.118282865000000, 0.225176405000000, 0.248945740000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 70 coordinates: [ 0.618282865000000, 0.225176405000000, 0.248945740000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 71 coordinates: [ 0.118282865000000, 0.725176405000000, 0.248945740000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 72 coordinates: [ 0.618282865000000, 0.725176405000000, 0.248945740000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 73 coordinates: [ 0.118282865000000, 0.024823595000000, 0.748945740000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 74 coordinates: [ 0.618282865000000, 0.024823595000000, 0.748945740000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 75 coordinates: [ 0.118282865000000, 0.524823595000000, 0.748945740000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 76 coordinates: [ 0.618282865000000, 0.524823595000000, 0.748945740000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 77 coordinates: [ 0.381717135000000, 0.274823595000000, 0.751054260000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 78 coordinates: [ 0.881717135000000, 0.274823595000000, 0.751054260000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 79 coordinates: [ 0.381717135000000, 0.774823595000000, 0.751054260000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 80 coordinates: [ 0.881717135000000, 0.774823595000000, 0.751054260000000 ] mass: 138.905470 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 1.226801600000000, -0.057334940000000, -0.059671270000000 ] - [ 0.005433940000000, 1.261471510000000, -0.056146810000000 ] - [ 0.018529730000000, -0.035928660000000, 1.250189680000000 ]- # 2 (Li) - [ 1.226801600000000, 0.057334940000000, -0.059671270000000 ] - [ -0.005433940000000, 1.261471510000000, 0.056146810000000 ] - [ 0.018529730000000, 0.035928660000000, 1.250189680000000 ]- # 3 (O) - [ -2.599989000000000, -0.381774910000000, 0.291059230000000 ] - [ -0.307180900000000, -2.220295820000000, -0.157345270000000 ] - [ 0.277621350000000, -0.144897890000000, -2.160776100000000 ]- # 4 (O) - [ -2.599989000000000, 0.381774910000000, 0.291059230000000 ] - [ 0.307180900000000, -2.220295820000000, 0.157345270000000 ] - [ 0.277621350000000, 0.144897890000000, -2.160776100000000 ]- # 5 (O) - [ -2.599989000000000, -0.381774910000000, 0.291059230000000 ] - [ -0.307180900000000, -2.220295820000000, -0.157345270000000 ] - [ 0.277621350000000, -0.144897890000000, -2.160776100000000 ]- # 6 (O) - [ -2.599989000000000, 0.381774910000000, 0.291059230000000 ] - [ 0.307180900000000, -2.220295820000000, 0.157345270000000 ] - [ 0.277621350000000, 0.144897890000000, -2.160776100000000 ]- # 7 (O) - [ -2.062398190000000, -0.089577500000000, -0.243778570000000 ] - [ -0.056038960000000, -2.590252690000000, 0.344604020000000 ] - [ -0.279335020000000, 0.334810820000000, -2.278921610000000 ]- # 8 (O) - [ -2.062398190000000, 0.089577500000000, -0.243778570000000 ] - [ 0.056038960000000, -2.590252690000000, -0.344604020000000 ] - [ -0.279335020000000, -0.334810820000000, -2.278921610000000 ]- # 9 (O) - [ -2.443635370000000, -0.152952110000000, -0.077436550000000 ] - [ -0.140098990000000, -2.131985030000000, 0.092330320000000 ] - [ -0.151896440000000, -0.025445940000000, -2.309590050000000 ]- # 10 (O) - [ -2.443635370000000, 0.152952110000000, -0.077436550000000 ] - [ 0.140098990000000, -2.131985030000000, -0.092330320000000 ] - [ -0.151896440000000, 0.025445940000000, -2.309590050000000 ]- # 11 (O) - [ -2.443635370000000, -0.152952110000000, -0.077436550000000 ] - [ -0.140098990000000, -2.131985030000000, 0.092330320000000 ] - [ -0.151896440000000, -0.025445940000000, -2.309590050000000 ]- # 12 (O) - [ -2.443635370000000, 0.152952110000000, -0.077436550000000 ] - [ 0.140098990000000, -2.131985030000000, -0.092330320000000 ] - [ -0.151896440000000, 0.025445940000000, -2.309590050000000 ]- # 13 (O) - [ -2.062398190000000, 0.089577500000000, -0.243778570000000 ] - [ 0.056038960000000, -2.590252690000000, -0.344604020000000 ] - [ -0.279335020000000, -0.334810820000000, -2.278921610000000 ]- # 14 (O) - [ -2.062398190000000, -0.089577500000000, -0.243778570000000 ] - [ -0.056038960000000, -2.590252690000000, 0.344604020000000 ] - [ -0.279335020000000, 0.334810820000000, -2.278921610000000 ]- # 15 (Sb) - [ 4.265164320000000, 0.038010910000000, -0.241336870000000 ] - [ -0.444917250000000, 4.186869740000000, 0.224517480000000 ] - [ 0.497524880000000, -0.058774670000000, 4.293138640000000 ]- # 16 (Sb) - [ 4.265164320000000, -0.038010910000000, -0.241336870000000 ] - 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