# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/671ae31b-fd21-40e0-a90c-cee6c4fb7bd5/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 AlAsO4 / P3_121 (152) / materials id 5189](https://mdr.nims.go.jp/datasets/d604603b-db15-4b77-a7ec-889bd533d849) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.050975940000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.525487980000000, 4.374273480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.301621330000000 ] # c points: - symbol: O # 1 coordinates: [ 0.882234120000000, 0.596130210000000, 0.546524790000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.713896090000000, 0.117765880000000, 0.213191450000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.403869790000000, 0.286103910000000, 0.879858120000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.286103910000000, 0.403869790000000, 0.120141880000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.596130210000000, 0.882234120000000, 0.453475210000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.117765880000000, 0.713896090000000, 0.786808550000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.108277360000000, 0.701975830000000, 0.281050240000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.593698460000000, 0.891722640000000, 0.947716910000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.298024170000000, 0.406301540000000, 0.614383570000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.406301540000000, 0.298024170000000, 0.385616430000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.701975830000000, 0.108277360000000, 0.718949760000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.891722640000000, 0.593698460000000, 0.052283090000000 ] mass: 15.999400 - symbol: Al # 13 coordinates: [ 0.458104050000000, 0.000000000000000, 0.333333330000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.541895950000000, 0.541895950000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.458104050000000, 0.666666670000000 ] mass: 26.981539 - symbol: As # 16 coordinates: [ 0.456209860000000, 0.000000000000000, 0.833333330000000 ] mass: 74.921600 - symbol: As # 17 coordinates: [ 0.543790140000000, 0.543790140000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.000000000000000, 0.456209860000000, 0.166666670000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.197981540969288, 0.114304696372074, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.228609391838939, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088482879650685 ] # c*unit_cell: lattice: - [ 5.050975940000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.525487980000000, 4.374273480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.301621330000000 ] # c points: - symbol: O # 1 coordinates: [ 0.882234120000000, 0.596130210000000, 0.546524790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.713896090000000, 0.117765880000000, 0.213191450000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.403869790000000, 0.286103910000000, 0.879858120000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.286103910000000, 0.403869790000000, 0.120141880000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.596130210000000, 0.882234120000000, 0.453475210000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.117765880000000, 0.713896090000000, 0.786808550000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.108277360000000, 0.701975830000000, 0.281050240000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.593698460000000, 0.891722640000000, 0.947716910000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.298024170000000, 0.406301540000000, 0.614383570000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.406301540000000, 0.298024170000000, 0.385616430000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.701975830000000, 0.108277360000000, 0.718949760000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.891722640000000, 0.593698460000000, 0.052283090000000 ] mass: 15.999400 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.458104050000000, 0.000000000000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.541895950000000, 0.541895950000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.458104050000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.456209860000000, 0.000000000000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.543790140000000, 0.543790140000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.000000000000000, 0.456209860000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 18supercell: lattice: - [ 10.101951880000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.050975960000000, 8.748546960000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.301621330000000 ] # c points: - symbol: O # 1 coordinates: [ 0.441117060000000, 0.298065105000000, 0.546524790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.941117060000000, 0.298065105000000, 0.546524790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.441117060000000, 0.798065105000000, 0.546524790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.941117060000000, 0.798065105000000, 0.546524790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.356948045000000, 0.058882940000000, 0.213191450000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.856948045000000, 0.058882940000000, 0.213191450000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.356948045000000, 0.558882940000000, 0.213191450000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.856948045000000, 0.558882940000000, 0.213191450000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.201934895000000, 0.143051955000000, 0.879858120000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.701934895000000, 0.143051955000000, 0.879858120000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.201934895000000, 0.643051955000000, 0.879858120000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.701934895000000, 0.643051955000000, 0.879858120000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.143051955000000, 0.201934895000000, 0.120141880000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.643051955000000, 0.201934895000000, 0.120141880000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.143051955000000, 0.701934895000000, 0.120141880000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.643051955000000, 0.701934895000000, 0.120141880000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.298065105000000, 0.441117060000000, 0.453475210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.798065105000000, 0.441117060000000, 0.453475210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.298065105000000, 0.941117060000000, 0.453475210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.798065105000000, 0.941117060000000, 0.453475210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.058882940000000, 0.356948045000000, 0.786808550000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.558882940000000, 0.356948045000000, 0.786808550000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.058882940000000, 0.856948045000000, 0.786808550000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.558882940000000, 0.856948045000000, 0.786808550000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.054138680000000, 0.350987915000000, 0.281050240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.554138680000000, 0.350987915000000, 0.281050240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.054138680000000, 0.850987915000000, 0.281050240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.554138680000000, 0.850987915000000, 0.281050240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.296849230000000, 0.445861320000000, 0.947716910000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.796849230000000, 0.445861320000000, 0.947716910000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.296849230000000, 0.945861320000000, 0.947716910000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.796849230000000, 0.945861320000000, 0.947716910000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.149012085000000, 0.203150770000000, 0.614383570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.649012085000000, 0.203150770000000, 0.614383570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.149012085000000, 0.703150770000000, 0.614383570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.649012085000000, 0.703150770000000, 0.614383570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.203150770000000, 0.149012085000000, 0.385616430000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.703150770000000, 0.149012085000000, 0.385616430000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.203150770000000, 0.649012085000000, 0.385616430000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.703150770000000, 0.649012085000000, 0.385616430000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.350987915000000, 0.054138680000000, 0.718949760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.850987915000000, 0.054138680000000, 0.718949760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.350987915000000, 0.554138680000000, 0.718949760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.850987915000000, 0.554138680000000, 0.718949760000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.445861320000000, 0.296849230000000, 0.052283090000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.945861320000000, 0.296849230000000, 0.052283090000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.445861320000000, 0.796849230000000, 0.052283090000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.945861320000000, 0.796849230000000, 0.052283090000000 ] mass: 15.999400 reduced_to: 45 - symbol: Al # 49 coordinates: [ 0.229052025000000, 0.000000000000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.729052025000000, 0.000000000000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 51 coordinates: [ 0.229052025000000, 0.500000000000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 52 coordinates: [ 0.729052025000000, 0.500000000000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 53 coordinates: [ 0.270947975000000, 0.270947975000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 54 coordinates: [ 0.770947975000000, 0.270947975000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 55 coordinates: [ 0.270947975000000, 0.770947975000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 56 coordinates: [ 0.770947975000000, 0.770947975000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 57 coordinates: [ 0.000000000000000, 0.229052025000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 58 coordinates: [ 0.500000000000000, 0.229052025000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 59 coordinates: [ 0.000000000000000, 0.729052025000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 60 coordinates: [ 0.500000000000000, 0.729052025000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.228104930000000, 0.000000000000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 62 coordinates: [ 0.728104930000000, 0.000000000000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 63 coordinates: [ 0.228104930000000, 0.500000000000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 64 coordinates: [ 0.728104930000000, 0.500000000000000, 0.833333330000000 ] mass: 74.921600 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.271895070000000, 0.271895070000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.771895070000000, 0.271895070000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.271895070000000, 0.771895070000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.771895070000000, 0.771895070000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.000000000000000, 0.228104930000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 70 coordinates: [ 0.500000000000000, 0.228104930000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 71 coordinates: [ 0.000000000000000, 0.728104930000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 69 - symbol: As # 72 coordinates: [ 0.500000000000000, 0.728104930000000, 0.166666670000000 ] mass: 74.921600 reduced_to: 69born_effective_charge:- # 1 (O) - [ -2.133293560000000, 0.087169110000000, -0.740740790000000 ] - [ -0.027582240000000, -1.021677370000000, 0.004884070000000 ] - [ -0.615422530000000, 0.140991810000000, -1.583473530000000 ]- # 2 (O) - [ -1.325383289249395, -0.438864974339197, 0.374600125162380 ] - [ -0.553616320150782, -1.829587640750605, 0.639058306467503 ] - [ 0.429813752909735, 0.462475640012663, -1.583473530000000 ]- # 3 (O) - [ -1.273779546144104, 0.523822885566202, 0.366140664837620 ] - [ 0.409071539085585, -1.881191383855896, -0.643942376467503 ] - [ 0.185608777090265, -0.603467450012663, -1.583473530000000 ]- # 4 (O) - [ -2.133293559601446, -0.087169110000000, 0.740740790000000 ] - [ 0.027582234917482, -1.021677370398554, 0.004884073386806 ] - [ 0.615422529355359, 0.140991810000000, -1.583473530000000 ]- # 5 (O) - [ -1.325383291255968, 0.438864974339197, -0.374600125162380 ] - [ 0.553616322456099, -1.829587638744032, 0.639058304754761 ] - [ -0.429813755024260, 0.462475640012663, -1.583473530000000 ]- # 6 (O) - [ -1.273779543749087, -0.523822885566202, -0.366140664837620 ] - [ -0.409071536308384, -1.881191386250912, -0.643942378141567 ] - [ -0.185608774331099, -0.603467450012663, -1.583473530000000 ]- # 7 (O) - [ -1.199956680000000, -0.386494170000000, -0.187011570000000 ] - [ -0.390899890000000, -1.909157550000000, -0.636572420000000 ] - [ -0.224398050000000, -0.752458650000000, -1.706531500000000 ]- # 8 (O) - [ -1.395235830151095, 0.503644360773740, -0.457782101957408 ] - [ 0.499238639044113, -1.713878399848905, 0.480242979085192 ] - [ -0.539449281335320, 0.570563738440762, -1.706531500000000 ]- # 9 (O) - [ -2.068478834864013, -0.110541607790593, 0.644793671957408 ] - [ -0.114947332021048, -1.040635395135987, 0.156329440914808 ] - [ 0.763847331335320, 0.181894911559238, -1.706531500000000 ]- # 10 (O) - [ -1.199956681767124, 0.386494170000000, 0.187011570000000 ] - [ 0.390899893242600, -1.909157548232876, -0.636572419144948 ] - [ 0.224398053440382, -0.752458650000000, -1.706531500000000 ]- # 11 (O) - [ -1.395235827848339, -0.503644360773740, 0.457782101957408 ] - [ -0.499238637587220, -1.713878402151661, 0.480242981178258 ] - [ 0.539449278726595, 0.570563738440762, -1.706531500000000 ]- # 12 (O) - [ -2.068478835369429, 0.110541607790593, -0.644793671957408 ] - [ 0.114947327321555, -1.040635394630570, 0.156329437966690 ] - [ -0.763847332166977, 0.181894911559238, -1.706531500000000 ]- # 13 (Al) - [ 2.521327260000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.165169150000000, -0.597395700000000 ] - [ -0.000000000000000, 0.464900590000000, 2.970315520000000 ]- # 14 (Al) - [ 3.004208677500000, -0.278791717615244, -0.517359852554759 ] - [ -0.278791715145342, 2.682287732500000, 0.298697848817267 ] - [ 0.402615720985134, -0.232450295920417, 2.970315520000000 ]- # 15 (Al) - [ 3.004208677500000, 0.278791715407420, 0.517359852554759 ] - [ 0.278791717353166, 2.682287732500000, 0.298697851182733 ] - [ -0.402615720985134, -0.232450294079583, 2.970315520000000 ]- # 16 (As) - [ 3.141918040000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.699755870000000, -0.310651930000000 ] - [ -0.000000000000000, 0.235281200000000, 3.609694550000000 ]- # 17 (As) - [ 3.560296412500000, -0.241550867055980, -0.269032463241117 ] - [ -0.241550864916005, 3.281377497500000, 0.155325964384967 ] - [ 0.203759496137115, -0.117640600465813, 3.609694550000000 ]- # 18 (As) - [ 3.560296412500000, 0.241550865143075, 0.269032463241117 ] - [ 0.241550866828910, 3.281377497500000, 0.155325965615033 ] - [ -0.203759496137115, -0.117640599534187, 3.609694550000000 ]dielectric_constant: - [ 2.682311640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.682311640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.732834680000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.3333609900000000, -0.0021042500000000, -0.1575518800000000 ] - [ 0.0083419300000000, -0.0001862400000000, 0.0013921100000000 ] - [ -0.0000762600000000, -0.0013907200000000, -0.0007351400000000 ] - [ 0.0001993900000000, 0.0013685500000000, -0.0004079400000000 ] - [ -0.0020783800000000, -0.0007265500000000, 0.0013985800000000 ] - [ 0.0010534400000000, 0.0003587300000000, -0.0001433300000000 ] - [ -0.0009010700000000, -0.0019847700000000, 0.0022764500000000 ] - [ 0.0005479600000000, 0.0010882800000000, -0.0006353900000000 ] - 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