# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a4ae3853-93e2-460d-8d62-44e110a6f396/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 Cs2PO3F / Pnma (62) / materials id 6557](https://mdr.nims.go.jp/datasets/64aa8aaa-d3db-458b-86d9-80de2e5b8ad0) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.284914110000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.330438610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.938600360000001 ] # c points: - symbol: O # 1 coordinates: [ 0.699209840000000, 0.750000000000000, 0.950353290000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.300790160000000, 0.250000000000000, 0.049646710000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.800790160000000, 0.250000000000000, 0.450353290000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.199209840000000, 0.750000000000000, 0.549646710000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.717170900000000, 0.952817900000000, 0.152656420000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.282829100000000, 0.452817900000000, 0.847343580000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.217170900000000, 0.547182100000000, 0.347343580000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.782829100000000, 0.047182100000000, 0.652656420000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.282829100000000, 0.047182100000000, 0.847343580000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.717170900000000, 0.547182100000000, 0.152656420000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.782829100000000, 0.452817900000000, 0.652656420000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.217170900000000, 0.952817900000000, 0.347343580000000 ] mass: 15.999400 - symbol: F # 13 coordinates: [ 0.453165440000000, 0.750000000000000, 0.425864600000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.546834560000000, 0.250000000000000, 0.574135400000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.046834560000000, 0.250000000000000, 0.925864600000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.953165440000000, 0.750000000000000, 0.074135400000000 ] mass: 18.998403 - symbol: P # 17 coordinates: [ 0.247373470000000, 0.250000000000000, 0.916544730000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.752626530000000, 0.750000000000000, 0.083455270000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.747373470000000, 0.250000000000000, 0.583455270000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.252626530000000, 0.750000000000000, 0.416544730000000 ] mass: 30.973762 - symbol: Cs # 21 coordinates: [ 0.999193600000000, 0.250000000000000, 0.213882180000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.000806400000000, 0.750000000000000, 0.786117820000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.499193600000000, 0.250000000000000, 0.286117820000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.500806400000000, 0.750000000000000, 0.713882180000000 ] mass: 132.905452 - symbol: Cs # 25 coordinates: [ 0.171356240000000, 0.250000000000000, 0.582477700000000 ] mass: 132.905452 - symbol: Cs # 26 coordinates: [ 0.828643760000000, 0.750000000000000, 0.417522300000000 ] mass: 132.905452 - symbol: Cs # 27 coordinates: [ 0.671356240000000, 0.250000000000000, 0.917522300000000 ] mass: 132.905452 - symbol: Cs # 28 coordinates: [ 0.328643760000000, 0.750000000000000, 0.082477700000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - 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symbol: F # 57 coordinates: [ 0.023417280000000, 0.125000000000000, 0.925864600000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.523417280000000, 0.125000000000000, 0.925864600000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.023417280000000, 0.625000000000000, 0.925864600000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.523417280000000, 0.625000000000000, 0.925864600000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.476582720000000, 0.375000000000000, 0.074135400000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.976582720000000, 0.375000000000000, 0.074135400000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.476582720000000, 0.875000000000000, 0.074135400000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.976582720000000, 0.875000000000000, 0.074135400000000 ] mass: 18.998403 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.123686735000000, 0.125000000000000, 0.916544730000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.623686735000000, 0.125000000000000, 0.916544730000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.123686735000000, 0.625000000000000, 0.916544730000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.623686735000000, 0.625000000000000, 0.916544730000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.376313265000000, 0.375000000000000, 0.083455270000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.876313265000000, 0.375000000000000, 0.083455270000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.376313265000000, 0.875000000000000, 0.083455270000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.876313265000000, 0.875000000000000, 0.083455270000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 73 coordinates: [ 0.373686735000000, 0.125000000000000, 0.583455270000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.873686735000000, 0.125000000000000, 0.583455270000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.373686735000000, 0.625000000000000, 0.583455270000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.873686735000000, 0.625000000000000, 0.583455270000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.126313265000000, 0.375000000000000, 0.416544730000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 78 coordinates: [ 0.626313265000000, 0.375000000000000, 0.416544730000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 79 coordinates: [ 0.126313265000000, 0.875000000000000, 0.416544730000000 ] mass: 30.973762 reduced_to: 77 - symbol: P # 80 coordinates: [ 0.626313265000000, 0.875000000000000, 0.416544730000000 ] mass: 30.973762 reduced_to: 77 - symbol: Cs # 81 coordinates: [ 0.499596800000000, 0.125000000000000, 0.213882180000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 82 coordinates: [ 0.999596800000000, 0.125000000000000, 0.213882180000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 83 coordinates: [ 0.499596800000000, 0.625000000000000, 0.213882180000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 84 coordinates: [ 0.999596800000000, 0.625000000000000, 0.213882180000000 ] mass: 132.905452 reduced_to: 81 - symbol: Cs # 85 coordinates: [ 0.000403200000000, 0.375000000000000, 0.786117820000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.500403200000000, 0.375000000000000, 0.786117820000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.000403200000000, 0.875000000000000, 0.786117820000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.500403200000000, 0.875000000000000, 0.786117820000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.249596800000000, 0.125000000000000, 0.286117820000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.749596800000000, 0.125000000000000, 0.286117820000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.249596800000000, 0.625000000000000, 0.286117820000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.749596800000000, 0.625000000000000, 0.286117820000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.250403200000000, 0.375000000000000, 0.713882180000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.750403200000000, 0.375000000000000, 0.713882180000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.250403200000000, 0.875000000000000, 0.713882180000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.750403200000000, 0.875000000000000, 0.713882180000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.085678120000000, 0.125000000000000, 0.582477700000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.585678120000000, 0.125000000000000, 0.582477700000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.085678120000000, 0.625000000000000, 0.582477700000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.585678120000000, 0.625000000000000, 0.582477700000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.414321880000000, 0.375000000000000, 0.417522300000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.914321880000000, 0.375000000000000, 0.417522300000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 103 coordinates: [ 0.414321880000000, 0.875000000000000, 0.417522300000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 104 coordinates: [ 0.914321880000000, 0.875000000000000, 0.417522300000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 105 coordinates: [ 0.335678120000000, 0.125000000000000, 0.917522300000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.835678120000000, 0.125000000000000, 0.917522300000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 107 coordinates: [ 0.335678120000000, 0.625000000000000, 0.917522300000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 108 coordinates: [ 0.835678120000000, 0.625000000000000, 0.917522300000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.164321880000000, 0.375000000000000, 0.082477700000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.664321880000000, 0.375000000000000, 0.082477700000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.164321880000000, 0.875000000000000, 0.082477700000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.664321880000000, 0.875000000000000, 0.082477700000000 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.172785260000000, 0.000000000000000, -0.225374130000000 ] - [ 0.000000000000000, -1.337443880000000, 0.000000000000000 ] - [ -0.127744560000000, 0.000000000000000, -2.088623950000000 ]- # 2 (O) - [ -1.172785260000000, 0.000000000000000, -0.225374130000000 ] - [ 0.000000000000000, -1.337443880000000, 0.000000000000000 ] - [ -0.127744560000000, 0.000000000000000, -2.088623950000000 ]- # 3 (O) - [ -1.172785260000000, 0.000000000000000, 0.225374130000000 ] - [ 0.000000000000000, -1.337443880000000, 0.000000000000000 ] - [ 0.127744560000000, 0.000000000000000, -2.088623950000000 ]- # 4 (O) - 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