# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/23b1415b-5a6c-43a7-a332-843ea897bb30/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 CsAgPSe3 / P2_1/c (14) / materials id 865980](https://mdr.nims.go.jp/datasets/b302159e-9811-4d8d-8e13-baecfe673285) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.761832230000000, 0.000000000000000, -0.084015270000000 ] # a - [ 0.000000000000000, 12.228027830000000, 0.000000000000000 ] # b - [ -5.840396000000000, 0.000000000000000, 8.447984020000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.733353820000000, 0.832758980000000, 0.487676780000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.266646180000000, 0.332758980000000, 0.012323220000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.266646180000000, 0.167241020000000, 0.512323220000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.733353820000000, 0.667241020000000, 0.987676780000000 ] mass: 132.905452 - symbol: Ag # 5 coordinates: [ 0.312844830000000, 0.940936920000000, 0.860646410000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.687155170000000, 0.440936920000000, 0.639353590000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.687155170000000, 0.059063080000000, 0.139353590000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.312844830000000, 0.559063080000000, 0.360646410000000 ] mass: 107.868200 - symbol: P # 9 coordinates: [ 0.155537130000000, 0.541716080000000, 0.615172750000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.844462870000000, 0.041716080000000, 0.884827250000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.844462870000000, 0.458283920000000, 0.384827250000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.155537130000000, 0.958283920000000, 0.115172750000000 ] mass: 30.973762 - symbol: Se # 13 coordinates: [ 0.258832410000000, 0.685475370000000, 0.538319570000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.741167590000000, 0.185475370000000, 0.961680430000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.741167590000000, 0.314524630000000, 0.461680430000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.258832410000000, 0.814524630000000, 0.038319570000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.013049070000000, 0.593616050000000, 0.750461370000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.986950930000000, 0.093616050000000, 0.749538630000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.986950930000000, 0.406383950000000, 0.249538630000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.013049070000000, 0.906383950000000, 0.250461370000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.438193810000000, 0.414765870000000, 0.750172710000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.561806190000000, 0.914765870000000, 0.749827290000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.561806190000000, 0.585234130000000, 0.249827290000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.438193810000000, 0.085234130000000, 0.250172710000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.149170252906048, 0.000000000000000, 0.103126775136995 ] # a* - [ 0.000000000000000, 0.081779336284026, 0.000000000000000 ] # b* - [ 0.001483499382125, 0.000000000000000, 0.119397032649378 ] # c*unit_cell: lattice: - [ 6.761832230000000, 0.000000000000000, -0.084015270000000 ] # a - [ 0.000000000000000, 12.228027830000000, 0.000000000000000 ] # b - [ -5.840396000000000, 0.000000000000000, 8.447984020000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.733353820000000, 0.832758980000000, 0.487676780000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.266646180000000, 0.332758980000000, 0.012323220000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.266646180000000, 0.167241020000000, 0.512323220000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.733353820000000, 0.667241020000000, 0.987676780000000 ] mass: 132.905452 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.312844830000000, 0.940936920000000, 0.860646410000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.687155170000000, 0.440936920000000, 0.639353590000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.687155170000000, 0.059063080000000, 0.139353590000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.312844830000000, 0.559063080000000, 0.360646410000000 ] mass: 107.868200 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.155537130000000, 0.541716080000000, 0.615172750000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.844462870000000, 0.041716080000000, 0.884827250000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.844462870000000, 0.458283920000000, 0.384827250000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.155537130000000, 0.958283920000000, 0.115172750000000 ] mass: 30.973762 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.258832410000000, 0.685475370000000, 0.538319570000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.741167590000000, 0.185475370000000, 0.961680430000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.741167590000000, 0.314524630000000, 0.461680430000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.258832410000000, 0.814524630000000, 0.038319570000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.013049070000000, 0.593616050000000, 0.750461370000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.986950930000000, 0.093616050000000, 0.749538630000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.986950930000000, 0.406383950000000, 0.249538630000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.013049070000000, 0.906383950000000, 0.250461370000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.438193810000000, 0.414765870000000, 0.750172710000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.561806190000000, 0.914765870000000, 0.749827290000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.561806190000000, 0.585234130000000, 0.249827290000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.438193810000000, 0.085234130000000, 0.250172710000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 13.523664460000001, 0.000000000000000, -0.168030540000000 ] # a - [ 0.000000000000000, 12.228027830000000, 0.000000000000000 ] # b - [ -11.680792000000000, 0.000000000000000, 16.895968040000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.366676910000000, 0.832758980000000, 0.243838390000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.866676910000000, 0.832758980000000, 0.243838390000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.366676910000000, 0.832758980000000, 0.743838390000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.866676910000000, 0.832758980000000, 0.743838390000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.133323090000000, 0.332758980000000, 0.006161610000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.633323090000000, 0.332758980000000, 0.006161610000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.133323090000000, 0.332758980000000, 0.506161610000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.633323090000000, 0.332758980000000, 0.506161610000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.133323090000000, 0.167241020000000, 0.256161610000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.633323090000000, 0.167241020000000, 0.256161610000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.133323090000000, 0.167241020000000, 0.756161610000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.633323090000000, 0.167241020000000, 0.756161610000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.366676910000000, 0.667241020000000, 0.493838390000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.866676910000000, 0.667241020000000, 0.493838390000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.366676910000000, 0.667241020000000, 0.993838390000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.866676910000000, 0.667241020000000, 0.993838390000000 ] mass: 132.905452 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.156422415000000, 0.940936920000000, 0.430323205000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.656422415000000, 0.940936920000000, 0.430323205000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.156422415000000, 0.940936920000000, 0.930323205000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 20 coordinates: [ 0.656422415000000, 0.940936920000000, 0.930323205000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 21 coordinates: [ 0.343577585000000, 0.440936920000000, 0.319676795000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.843577585000000, 0.440936920000000, 0.319676795000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 23 coordinates: [ 0.343577585000000, 0.440936920000000, 0.819676795000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 24 coordinates: [ 0.843577585000000, 0.440936920000000, 0.819676795000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 25 coordinates: [ 0.343577585000000, 0.059063080000000, 0.069676795000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.843577585000000, 0.059063080000000, 0.069676795000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.343577585000000, 0.059063080000000, 0.569676795000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.843577585000000, 0.059063080000000, 0.569676795000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 29 coordinates: [ 0.156422415000000, 0.559063080000000, 0.180323205000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 30 coordinates: [ 0.656422415000000, 0.559063080000000, 0.180323205000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 31 coordinates: [ 0.156422415000000, 0.559063080000000, 0.680323205000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 32 coordinates: [ 0.656422415000000, 0.559063080000000, 0.680323205000000 ] mass: 107.868200 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.077768565000000, 0.541716080000000, 0.307586375000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.577768565000000, 0.541716080000000, 0.307586375000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.077768565000000, 0.541716080000000, 0.807586375000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.577768565000000, 0.541716080000000, 0.807586375000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.422231435000000, 0.041716080000000, 0.442413625000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.922231435000000, 0.041716080000000, 0.442413625000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.422231435000000, 0.041716080000000, 0.942413625000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.922231435000000, 0.041716080000000, 0.942413625000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.422231435000000, 0.458283920000000, 0.192413625000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.922231435000000, 0.458283920000000, 0.192413625000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.422231435000000, 0.458283920000000, 0.692413625000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.922231435000000, 0.458283920000000, 0.692413625000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.077768565000000, 0.958283920000000, 0.057586375000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.577768565000000, 0.958283920000000, 0.057586375000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.077768565000000, 0.958283920000000, 0.557586375000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.577768565000000, 0.958283920000000, 0.557586375000000 ] mass: 30.973762 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.129416205000000, 0.685475370000000, 0.269159785000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.629416205000000, 0.685475370000000, 0.269159785000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.129416205000000, 0.685475370000000, 0.769159785000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.629416205000000, 0.685475370000000, 0.769159785000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.370583795000000, 0.185475370000000, 0.480840215000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.870583795000000, 0.185475370000000, 0.480840215000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.370583795000000, 0.185475370000000, 0.980840215000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.870583795000000, 0.185475370000000, 0.980840215000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.370583795000000, 0.314524630000000, 0.230840215000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.870583795000000, 0.314524630000000, 0.230840215000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.370583795000000, 0.314524630000000, 0.730840215000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.870583795000000, 0.314524630000000, 0.730840215000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.129416205000000, 0.814524630000000, 0.019159785000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.629416205000000, 0.814524630000000, 0.019159785000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.129416205000000, 0.814524630000000, 0.519159785000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.629416205000000, 0.814524630000000, 0.519159785000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.006524535000000, 0.593616050000000, 0.375230685000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.506524535000000, 0.593616050000000, 0.375230685000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.006524535000000, 0.593616050000000, 0.875230685000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.506524535000000, 0.593616050000000, 0.875230685000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.493475465000000, 0.093616050000000, 0.374769315000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.993475465000000, 0.093616050000000, 0.374769315000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.493475465000000, 0.093616050000000, 0.874769315000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.993475465000000, 0.093616050000000, 0.874769315000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.493475465000000, 0.406383950000000, 0.124769315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.993475465000000, 0.406383950000000, 0.124769315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.493475465000000, 0.406383950000000, 0.624769315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.993475465000000, 0.406383950000000, 0.624769315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.006524535000000, 0.906383950000000, 0.125230685000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.506524535000000, 0.906383950000000, 0.125230685000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.006524535000000, 0.906383950000000, 0.625230685000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.506524535000000, 0.906383950000000, 0.625230685000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.219096905000000, 0.414765870000000, 0.375086355000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.719096905000000, 0.414765870000000, 0.375086355000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.219096905000000, 0.414765870000000, 0.875086355000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.719096905000000, 0.414765870000000, 0.875086355000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.280903095000000, 0.914765870000000, 0.374913645000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.780903095000000, 0.914765870000000, 0.374913645000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.280903095000000, 0.914765870000000, 0.874913645000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.780903095000000, 0.914765870000000, 0.874913645000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.280903095000000, 0.585234130000000, 0.124913645000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.780903095000000, 0.585234130000000, 0.124913645000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.280903095000000, 0.585234130000000, 0.624913645000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.780903095000000, 0.585234130000000, 0.624913645000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.219096905000000, 0.085234130000000, 0.125086355000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.719096905000000, 0.085234130000000, 0.125086355000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.219096905000000, 0.085234130000000, 0.625086355000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.719096905000000, 0.085234130000000, 0.625086355000000 ] mass: 78.960000 reduced_to: 93born_effective_charge:- # 1 (Cs) - [ 1.334760210000000, -0.157470730000000, -0.036725120000000 ] - [ -0.111579160000000, 1.537827950000000, -0.057899330000000 ] - [ -0.045213780000000, -0.024597770000000, 1.505793220000000 ]- # 2 (Cs) - [ 1.334760210000000, 0.157470730000000, -0.036725120000000 ] - [ 0.111579160000000, 1.537827950000000, 0.057899330000000 ] - [ -0.045213780000000, 0.024597770000000, 1.505793220000000 ]- # 3 (Cs) - [ 1.334760210000000, -0.157470730000000, -0.036725120000000 ] - [ -0.111579160000000, 1.537827950000000, -0.057899330000000 ] - [ -0.045213780000000, -0.024597770000000, 1.505793220000000 ]- # 4 (Cs) - [ 1.334760210000000, 0.157470730000000, -0.036725120000000 ] - [ 0.111579160000000, 1.537827950000000, 0.057899330000000 ] - [ -0.045213780000000, 0.024597770000000, 1.505793220000000 ]- # 5 (Ag) - [ 1.122921010000000, -0.138685880000000, -0.001836900000000 ] - [ -0.054874850000000, 0.446856490000000, -0.208202570000000 ] - [ -0.067850360000000, -0.282740380000000, 0.335276860000000 ]- # 6 (Ag) - [ 1.122921010000000, 0.138685880000000, -0.001836900000000 ] - [ 0.054874850000000, 0.446856490000000, 0.208202570000000 ] - [ -0.067850360000000, 0.282740380000000, 0.335276860000000 ]- # 7 (Ag) - [ 1.122921010000000, -0.138685880000000, -0.001836900000000 ] - [ -0.054874850000000, 0.446856490000000, -0.208202570000000 ] - [ -0.067850360000000, -0.282740380000000, 0.335276860000000 ]- # 8 (Ag) - [ 1.122921010000000, 0.138685880000000, -0.001836900000000 ] - [ 0.054874850000000, 0.446856490000000, 0.208202570000000 ] - [ -0.067850360000000, 0.282740380000000, 0.335276860000000 ]- # 9 (P) - [ 2.965618800000000, -0.335230440000000, -0.204487700000000 ] - [ -0.005582670000000, 1.417179270000000, -0.513248260000000 ] - [ -0.347759900000000, -0.330150680000000, 0.994958220000000 ]- # 10 (P) - [ 2.965618800000000, 0.335230440000000, -0.204487700000000 ] - [ 0.005582670000000, 1.417179270000000, 0.513248260000000 ] - [ -0.347759900000000, 0.330150680000000, 0.994958220000000 ]- # 11 (P) - [ 2.965618800000000, -0.335230440000000, -0.204487700000000 ] - [ -0.005582670000000, 1.417179270000000, -0.513248260000000 ] - [ -0.347759900000000, -0.330150680000000, 0.994958220000000 ]- # 12 (P) - [ 2.965618800000000, 0.335230440000000, -0.204487700000000 ] - [ 0.005582670000000, 1.417179270000000, 0.513248260000000 ] - [ -0.347759900000000, 0.330150680000000, 0.994958220000000 ]- # 13 (Se) - [ -1.595937470000000, -0.579014250000000, 0.221841740000000 ] - [ -0.451929500000000, -1.747759550000000, 0.152017110000000 ] - [ 0.159565830000000, -0.146046320000000, -0.596916250000000 ]- # 14 (Se) - [ -1.595937470000000, 0.579014250000000, 0.221841740000000 ] - [ 0.451929500000000, -1.747759550000000, -0.152017110000000 ] - [ 0.159565830000000, 0.146046320000000, -0.596916250000000 ]- # 15 (Se) - [ -1.595937470000000, -0.579014250000000, 0.221841740000000 ] - [ -0.451929500000000, -1.747759550000000, 0.152017110000000 ] - [ 0.159565830000000, -0.146046320000000, -0.596916250000000 ]- # 16 (Se) - [ -1.595937470000000, 0.579014250000000, 0.221841740000000 ] - [ 0.451929500000000, -1.747759550000000, -0.152017110000000 ] - [ 0.159565830000000, 0.146046320000000, -0.596916250000000 ]- # 17 (Se) - [ -2.144205330000000, 0.233302920000000, 0.541848240000000 ] - [ 0.228973530000000, -0.884448110000000, -0.200126200000000 ] - [ 0.442107510000000, -0.288804270000000, -1.186135490000000 ]- # 18 (Se) - [ -2.144205330000000, -0.233302920000000, 0.541848240000000 ] - [ -0.228973530000000, -0.884448110000000, 0.200126200000000 ] - [ 0.442107510000000, 0.288804270000000, -1.186135490000000 ]- # 19 (Se) - [ -2.144205330000000, 0.233302920000000, 0.541848240000000 ] - [ 0.228973530000000, -0.884448110000000, -0.200126200000000 ] - [ 0.442107510000000, -0.288804270000000, -1.186135490000000 ]- # 20 (Se) - [ -2.144205330000000, -0.233302920000000, 0.541848240000000 ] - [ -0.228973530000000, -0.884448110000000, 0.200126200000000 ] - [ 0.442107510000000, 0.288804270000000, -1.186135490000000 ]- # 21 (Se) - [ -1.683157230000000, 0.384103870000000, -0.520640260000000 ] - [ 0.101017680000000, -0.769656050000000, 0.110866970000000 ] - [ -0.140849300000000, 0.200314250000000, -1.052976580000000 ]- # 22 (Se) - [ -1.683157230000000, -0.384103870000000, -0.520640260000000 ] - [ -0.101017680000000, -0.769656050000000, -0.110866970000000 ] - [ -0.140849300000000, -0.200314250000000, -1.052976580000000 ]- # 23 (Se) - [ -1.683157230000000, 0.384103870000000, -0.520640260000000 ] - [ 0.101017680000000, -0.769656050000000, 0.110866970000000 ] - [ -0.140849300000000, 0.200314250000000, -1.052976580000000 ]- # 24 (Se) - [ -1.683157230000000, -0.384103870000000, -0.520640260000000 ] - [ -0.101017680000000, -0.769656050000000, -0.110866970000000 ] - [ -0.140849300000000, -0.200314250000000, -1.052976580000000 ]dielectric_constant: - [ 6.747639760000000, 0.000000000000000, -0.071901260000000 ] - [ 0.000000000000000, 6.271020940000000, 0.000000000000000 ] - [ -0.071903930000000, 0.000000000000000, 5.525193970000000 ]displacements:- atom: 1 displacement: [ 0.0099992281953407, 0.0000000000000000, -0.0001242396776566 ] forces: - [ -0.0112353600000000, 0.0021550000000000, 0.0021277800000000 ] - [ -0.0002708200000000, -0.0011344900000000, 0.0023487200000000 ] - [ -0.0006707500000000, -0.0011266800000000, 0.0023214300000000 ] - [ -0.0007575100000000, -0.0010549200000000, 0.0023751100000000 ] - [ 0.0006321700000000, -0.0011694500000000, -0.0023820600000000 ] - [ 0.0008194500000000, -0.0010664600000000, -0.0023501300000000 ] - [ 0.0008138100000000, -0.0010620200000000, -0.0023698600000000 ] - [ 0.0006312300000000, -0.0012025400000000, -0.0023117400000000 ] - 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