# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bce3af5a-2069-42ab-aa6c-e567879ea354/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 AlPO4 / P3_121 (152) / materials id 5331](https://mdr.nims.go.jp/datasets/7ab510cf-9a98-4011-a0f7-567f3e6033c6) ## 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: - [ 4.986380730000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.493190370000000, 4.318332390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.034388939999999 ] # c points: - symbol: O # 1 coordinates: [ 0.255779010000000, 0.414829650000000, 0.115442890000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.585170350000000, 0.840949350000000, 0.448776230000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.159050650000000, 0.744220990000000, 0.782109560000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.840949350000000, 0.585170350000000, 0.551223770000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.744220990000000, 0.159050650000000, 0.217890440000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.414829650000000, 0.255779010000000, 0.884557110000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.416287960000000, 0.289861250000000, 0.398170290000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.710138750000000, 0.126426720000000, 0.731503630000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.873573280000000, 0.583712040000000, 0.064836960000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.126426720000000, 0.710138750000000, 0.268496370000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.583712040000000, 0.873573280000000, 0.935163040000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.289861250000000, 0.416287960000000, 0.601829710000000 ] mass: 15.999400 - symbol: Al # 13 coordinates: [ 0.467764360000000, 0.000000000000000, 0.333333330000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.467764360000000, 0.666666670000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.532235640000000, 0.532235640000000, 0.000000000000000 ] mass: 26.981539 - symbol: P # 16 coordinates: [ 0.467815480000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.000000000000000, 0.467815480000000, 0.166666670000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.532184520000000, 0.532184520000000, 0.500000000000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.200546258729024, 0.115785436563565, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.231570872662722, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.090625770528622 ] # c*unit_cell: lattice: - [ 4.986380730000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.493190370000000, 4.318332390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.034388939999999 ] # c points: - symbol: O # 1 coordinates: [ 0.255779010000000, 0.414829650000000, 0.115442890000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.585170350000000, 0.840949350000000, 0.448776230000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.159050650000000, 0.744220990000000, 0.782109560000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.840949350000000, 0.585170350000000, 0.551223770000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.744220990000000, 0.159050650000000, 0.217890440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.414829650000000, 0.255779010000000, 0.884557110000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.416287960000000, 0.289861250000000, 0.398170290000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.710138750000000, 0.126426720000000, 0.731503630000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.873573280000000, 0.583712040000000, 0.064836960000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.126426720000000, 0.710138750000000, 0.268496370000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.583712040000000, 0.873573280000000, 0.935163040000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.289861250000000, 0.416287960000000, 0.601829710000000 ] mass: 15.999400 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.467764360000000, 0.000000000000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.467764360000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.532235640000000, 0.532235640000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.467815480000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.000000000000000, 0.467815480000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.532184520000000, 0.532184520000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 18supercell: lattice: - [ 9.972761459999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.986380740000000, 8.636664780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.034388939999999 ] # c points: - symbol: O # 1 coordinates: [ 0.127889505000000, 0.207414825000000, 0.115442890000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.627889505000000, 0.207414825000000, 0.115442890000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.127889505000000, 0.707414825000000, 0.115442890000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.627889505000000, 0.707414825000000, 0.115442890000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.292585175000000, 0.420474675000000, 0.448776230000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.792585175000000, 0.420474675000000, 0.448776230000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.292585175000000, 0.920474675000000, 0.448776230000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.792585175000000, 0.920474675000000, 0.448776230000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.079525325000000, 0.372110495000000, 0.782109560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.579525325000000, 0.372110495000000, 0.782109560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.079525325000000, 0.872110495000000, 0.782109560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.579525325000000, 0.872110495000000, 0.782109560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.420474675000000, 0.292585175000000, 0.551223770000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.920474675000000, 0.292585175000000, 0.551223770000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.420474675000000, 0.792585175000000, 0.551223770000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.920474675000000, 0.792585175000000, 0.551223770000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.372110495000000, 0.079525325000000, 0.217890440000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.872110495000000, 0.079525325000000, 0.217890440000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.372110495000000, 0.579525325000000, 0.217890440000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.872110495000000, 0.579525325000000, 0.217890440000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.207414825000000, 0.127889505000000, 0.884557110000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.707414825000000, 0.127889505000000, 0.884557110000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.207414825000000, 0.627889505000000, 0.884557110000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.707414825000000, 0.627889505000000, 0.884557110000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.208143980000000, 0.144930625000000, 0.398170290000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.708143980000000, 0.144930625000000, 0.398170290000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.208143980000000, 0.644930625000000, 0.398170290000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.708143980000000, 0.644930625000000, 0.398170290000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.355069375000000, 0.063213360000000, 0.731503630000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.855069375000000, 0.063213360000000, 0.731503630000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.355069375000000, 0.563213360000000, 0.731503630000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.855069375000000, 0.563213360000000, 0.731503630000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.436786640000000, 0.291856020000000, 0.064836960000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.936786640000000, 0.291856020000000, 0.064836960000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.436786640000000, 0.791856020000000, 0.064836960000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.936786640000000, 0.791856020000000, 0.064836960000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.063213360000000, 0.355069375000000, 0.268496370000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.563213360000000, 0.355069375000000, 0.268496370000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.063213360000000, 0.855069375000000, 0.268496370000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.563213360000000, 0.855069375000000, 0.268496370000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.291856020000000, 0.436786640000000, 0.935163040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.791856020000000, 0.436786640000000, 0.935163040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.291856020000000, 0.936786640000000, 0.935163040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.791856020000000, 0.936786640000000, 0.935163040000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.144930625000000, 0.208143980000000, 0.601829710000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.644930625000000, 0.208143980000000, 0.601829710000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.144930625000000, 0.708143980000000, 0.601829710000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.644930625000000, 0.708143980000000, 0.601829710000000 ] mass: 15.999400 reduced_to: 45 - symbol: Al # 49 coordinates: [ 0.233882180000000, 0.000000000000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.733882180000000, 0.000000000000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 51 coordinates: [ 0.233882180000000, 0.500000000000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 52 coordinates: [ 0.733882180000000, 0.500000000000000, 0.333333330000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 53 coordinates: [ 0.000000000000000, 0.233882180000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 54 coordinates: [ 0.500000000000000, 0.233882180000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 55 coordinates: [ 0.000000000000000, 0.733882180000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 56 coordinates: [ 0.500000000000000, 0.733882180000000, 0.666666670000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 57 coordinates: [ 0.266117820000000, 0.266117820000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 58 coordinates: [ 0.766117820000000, 0.266117820000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 59 coordinates: [ 0.266117820000000, 0.766117820000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 60 coordinates: [ 0.766117820000000, 0.766117820000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: P # 61 coordinates: [ 0.233907740000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.733907740000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.233907740000000, 0.500000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.733907740000000, 0.500000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.000000000000000, 0.233907740000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.500000000000000, 0.233907740000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.000000000000000, 0.733907740000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.500000000000000, 0.733907740000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.266092260000000, 0.266092260000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 70 coordinates: [ 0.766092260000000, 0.266092260000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 71 coordinates: [ 0.266092260000000, 0.766092260000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 69 - symbol: P # 72 coordinates: [ 0.766092260000000, 0.766092260000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 69born_effective_charge:- # 1 (O) - [ -2.263707360000000, -0.001736490000000, 0.716220130000000 ] - [ 0.032758860000000, -0.995571300000000, 0.005617200000000 ] - [ 0.715700420000000, 0.067660530000000, -1.537180590000000 ]- # 2 (O) - [ -1.299172234700369, 0.524115753672930, -0.362974702185458 ] - [ 0.558611104718308, -1.960106425299631, 0.617456226575392 ] - [ -0.416445948464973, 0.585984480987298, -1.537180590000000 ]- # 3 (O) - [ -1.326038395239721, -0.574122290986437, -0.353245427814542 ] - [ -0.539626937521718, -1.933240264760280, -0.623073426575392 ] - [ -0.299254471535026, -0.653645010987298, -1.537180590000000 ]- # 4 (O) - [ -2.263707360004021, 0.001736490000000, -0.716220130000000 ] - [ -0.032758862936634, -0.995571299995979, 0.005617198341443 ] - [ -0.715700420156682, 0.067660530000000, -1.537180590000000 ]- # 5 (O) - [ -1.299172233486669, -0.524115753672930, 0.362974702185458 ] - [ -0.558611103187777, -1.960106426513331, 0.617456227415936 ] - [ 0.416445947108004, 0.585984480987297, -1.537180590000000 ]- # 6 (O) - [ -1.326038396569220, 0.574122290986437, 0.353245427814542 ] - [ 0.539626938927821, -1.933240263430780, -0.623073425757378 ] - [ 0.299254473048678, -0.653645010987298, -1.537180590000000 ]- # 7 (O) - [ -1.168507970000000, 0.387984320000000, 0.255316000000000 ] - [ 0.335724780000000, -1.891394460000000, -0.738048940000000 ] - [ 0.208731310000000, -0.779225780000000, -1.740314770000000 ]- # 8 (O) - [ -1.397297604795961, -0.467816537880172, 0.511511132254317 ] - [ -0.520076076476233, -1.662604825204039, 0.590134612482885 ] - [ 0.570463664792027, 0.570379506448079, -1.740314770000000 ]- # 9 (O) - [ -2.024048070294802, 0.158221527997773, -0.766827132254317 ] - [ 0.105961986535758, -1.035854359705198, 0.147914327517115 ] - [ -0.779194974792027, 0.208846273551921, -1.740314770000000 ]- # 10 (O) - [ -1.168507969101541, -0.387984320000000, -0.255316000000000 ] - [ -0.335724778326005, -1.891394460898459, -0.738048940591238 ] - [ -0.208731308195540, -0.779225780000000, -1.740314770000000 ]- # 11 (O) - [ -1.397297605879288, 0.467816537880172, -0.511511132254317 ] - [ 0.520076077090607, -1.662604824120712, 0.590134611298374 ] - [ -0.570463666112860, 0.570379506448079, -1.740314770000000 ]- # 12 (O) - [ -2.024048069928407, -0.158221527997773, 0.766827132254317 ] - [ -0.105961988824127, -1.035854360071593, 0.147914329292864 ] - [ 0.779194974308400, 0.208846273551921, -1.740314770000000 ]- # 13 (Al) - [ 2.523833370000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.191539000000000, -0.299994850000000 ] - [ -0.000000000000000, 0.263174030000000, 2.956389830000000 ]- # 14 (Al) - [ 3.024612592500000, 0.289125018661768, 0.259803161398025 ] - [ 0.289125019168125, 2.690759777500000, 0.149997425300814 ] - [ -0.227915395338831, -0.131587014736107, 2.956389830000000 ]- # 15 (Al) - [ 3.024612592500000, -0.289125019821426, -0.259803161398025 ] - [ -0.289125018008467, 2.690759777500000, 0.149997424699186 ] - [ 0.227915395338832, -0.131587015263893, 2.956389830000000 ]- # 16 (P) - [ 3.181735410000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.741254390000000, -0.275154670000000 ] - [ -0.000000000000000, 0.238014100000000, 3.598600900000001 ]- # 17 (P) - [ 3.601374644999999, 0.242278825077622, 0.238290934459143 ] - [ 0.242278825501936, 3.321615155000000, 0.137577335275906 ] - [ -0.206126256826010, -0.119007049761336, 3.598600900000001 ]- # 18 (P) - [ 3.601374645000000, -0.242278826049384, -0.238290934459143 ] - [ -0.242278824530174, 3.321615155000000, 0.137577334724094 ] - [ 0.206126256826010, -0.119007050238664, 3.598600900000001 ]dielectric_constant: - [ 2.396047580000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.396047580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.426868720000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.4339395800000000, 0.0140182400000000, 0.2096449700000000 ] - [ 0.0125258100000000, -0.0001169500000000, -0.0016396800000000 ] - [ 0.0008173000000000, -0.0014525500000000, 0.0002559900000000 ] - [ 0.0003744300000000, 0.0017321400000000, 0.0007161500000000 ] - [ -0.0028762400000000, 0.0015547100000000, -0.0018752900000000 ] - [ 0.0008387500000000, -0.0003173700000000, -0.0001704200000000 ] - [ 0.0002145500000000, -0.0009288900000000, 0.0003513700000000 ] - [ -0.0015352900000000, 0.0032673300000000, -0.0029820100000000 ] - [ -0.0024759700000000, -0.0017737500000000, -0.0015195700000000 ] - 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