# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a2f35a4f-a8d6-4e61-b6c0-d576f4ea3711/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 Ga3NO3 / P-6 (174) / materials id 754929](https://mdr.nims.go.jp/datasets/2256dbf2-b3b4-4b07-9ffe-2534266650dd) ## 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: "P-6" number: 174 Hall_symbol: "P -6"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.153042109999999, 0.000000010000000, 0.000000000000000 ] # a - [ -4.076521060000000, 7.060741580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.300695830000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.071183520000000, 0.503379810000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.078750540000000, 0.507023070000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.496620190000000, 0.567803710000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.492976930000000, 0.571727460000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.428272540000000, 0.921249460000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.432196290000000, 0.928816480000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.907360940000000, 0.737794680000000, 0.256477980000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.907360940000000, 0.737794680000000, 0.743522020000000 ] mass: 69.723000 - symbol: Ga # 9 coordinates: [ 0.830433740000000, 0.092639060000000, 0.256477980000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.830433740000000, 0.092639060000000, 0.743522020000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.262205320000000, 0.169566260000000, 0.743522020000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.262205320000000, 0.169566260000000, 0.256477980000000 ] mass: 69.723000 - symbol: N # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.981509750000000, 0.671670370000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.690160620000000, 0.018490250000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.328329630000000, 0.309839380000000, 0.500000000000000 ] mass: 14.006700 - symbol: O # 17 coordinates: [ 0.997485020000000, 0.357580800000000, 0.247025110000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.997485020000000, 0.357580800000000, 0.752974890000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.642419200000000, 0.639904220000000, 0.247025110000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.642419200000000, 0.639904220000000, 0.752974890000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.360095780000000, 0.002514980000000, 0.752974890000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.360095780000000, 0.002514980000000, 0.247025110000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.955970340000000, 0.653394330000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.697423990000000, 0.044029660000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770346880000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229653120000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.346605670000000, 0.302576010000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.122653604114877, 0.070814091493658, 0.000000000000000 ] # a* - [ -0.000000000173712, 0.141628182813605, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.158712629046243 ] # c*unit_cell: lattice: - [ 8.153042109999999, 0.000000010000000, 0.000000000000000 ] # a - [ -4.076521060000000, 7.060741580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.300695830000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.071183520000000, 0.503379810000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.078750540000000, 0.507023070000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.496620190000000, 0.567803710000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.492976930000000, 0.571727460000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.428272540000000, 0.921249460000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.432196290000000, 0.928816480000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.907360940000000, 0.737794680000000, 0.256477980000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.907360940000000, 0.737794680000000, 0.743522020000000 ] mass: 69.723000 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.830433740000000, 0.092639060000000, 0.256477980000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.830433740000000, 0.092639060000000, 0.743522020000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.262205320000000, 0.169566260000000, 0.743522020000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.262205320000000, 0.169566260000000, 0.256477980000000 ] mass: 69.723000 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.981509750000000, 0.671670370000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.690160620000000, 0.018490250000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.328329630000000, 0.309839380000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.997485020000000, 0.357580800000000, 0.247025110000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.997485020000000, 0.357580800000000, 0.752974890000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.642419200000000, 0.639904220000000, 0.247025110000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.642419200000000, 0.639904220000000, 0.752974890000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.360095780000000, 0.002514980000000, 0.752974890000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.360095780000000, 0.002514980000000, 0.247025110000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.955970340000000, 0.653394330000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.697423990000000, 0.044029660000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770346880000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229653120000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.346605670000000, 0.302576010000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 8.153042109999999, 0.000000010000000, 0.000000000000000 ] # a - [ -4.076521060000000, 7.060741580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.601391660000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.071183520000000, 0.503379810000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.071183520000000, 0.503379810000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.078750540000000, 0.507023070000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.078750540000000, 0.507023070000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 5 coordinates: [ 0.496620190000000, 0.567803710000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.496620190000000, 0.567803710000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.492976930000000, 0.571727460000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.492976930000000, 0.571727460000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 9 coordinates: [ 0.428272540000000, 0.921249460000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.428272540000000, 0.921249460000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.432196290000000, 0.928816480000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.432196290000000, 0.928816480000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 13 coordinates: [ 0.907360940000000, 0.737794680000000, 0.128238990000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.907360940000000, 0.737794680000000, 0.628238990000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.907360940000000, 0.737794680000000, 0.371761010000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.907360940000000, 0.737794680000000, 0.871761010000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 17 coordinates: [ 0.830433740000000, 0.092639060000000, 0.128238990000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.830433740000000, 0.092639060000000, 0.628238990000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.830433740000000, 0.092639060000000, 0.371761010000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.830433740000000, 0.092639060000000, 0.871761010000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.262205320000000, 0.169566260000000, 0.371761010000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.262205320000000, 0.169566260000000, 0.871761010000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.262205320000000, 0.169566260000000, 0.128238990000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 24 coordinates: [ 0.262205320000000, 0.169566260000000, 0.628238990000000 ] mass: 69.723000 reduced_to: 23 - symbol: N # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.981509750000000, 0.671670370000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.981509750000000, 0.671670370000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 29 coordinates: [ 0.690160620000000, 0.018490250000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.690160620000000, 0.018490250000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.328329630000000, 0.309839380000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.328329630000000, 0.309839380000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.997485020000000, 0.357580800000000, 0.123512555000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.997485020000000, 0.357580800000000, 0.623512555000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.997485020000000, 0.357580800000000, 0.376487445000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.997485020000000, 0.357580800000000, 0.876487445000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.642419200000000, 0.639904220000000, 0.123512555000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.642419200000000, 0.639904220000000, 0.623512555000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.642419200000000, 0.639904220000000, 0.376487445000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.642419200000000, 0.639904220000000, 0.876487445000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.360095780000000, 0.002514980000000, 0.376487445000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.360095780000000, 0.002514980000000, 0.876487445000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.360095780000000, 0.002514980000000, 0.123512555000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.360095780000000, 0.002514980000000, 0.623512555000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.955970340000000, 0.653394330000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.955970340000000, 0.653394330000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.697423990000000, 0.044029660000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.697423990000000, 0.044029660000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.385173440000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.000000000000000, 0.885173440000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.114826560000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.614826560000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.346605670000000, 0.302576010000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.346605670000000, 0.302576010000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55born_effective_charge:- # 1 (Ga) - [ 2.976565600000000, -0.310007150000000, 0.000000000000000 ] - [ -0.276180180000000, 2.860513000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.835690840000000 ]- # 2 (Ga) - [ 2.722901230000000, 0.008127460000000, 0.000000000000000 ] - [ -0.020969850000000, 2.724593360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.957875200000000 ]- # 3 (Ga) - [ 2.635699590407765, 0.079381097408275, 0.000000000000000 ] - [ 0.113208067804067, 3.201379009592235, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.835690840000000 ]- # 4 (Ga) - [ 2.718609409519345, 0.018491966285808, 0.000000000000000 ] - [ -0.010605343708614, 2.728885180480655, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.957875200000000 ]- # 5 (Ga) - [ 2.729731245503281, 0.017026538712084, 0.000000000000000 ] - [ -0.012070771294028, 2.717763344496720, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.957875200000000 ]- # 6 (Ga) - [ 3.143352709565931, 0.179885597456390, 0.000000000000000 ] - [ 0.213712567336792, 2.693725890434068, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.835690840000000 ]- # 7 (Ga) - [ 2.931590790000000, 0.006637670000000, 0.018300970000000 ] - [ 0.005420790000000, 2.599201840000000, -0.036330240000000 ] - [ 0.085949990000000, 0.074176970000000, 2.882241050000000 ]- # 8 (Ga) - [ 2.931590790000000, 0.006637670000000, -0.018300970000000 ] - [ 0.005420790000000, 2.599201840000000, 0.036330240000000 ] - [ -0.085949990000000, -0.074176970000000, 2.882241050000000 ]- # 9 (Ga) - [ 2.677077611155185, 0.141522462179016, -0.040613395755657 ] - [ 0.140305582457574, 2.853715018844815, 0.002316015081551 ] - [ 0.021264145360666, -0.111523359757666, 2.882241050000000 ]- # 10 (Ga) - [ 2.677077611155185, 0.141522462179016, 0.040613395755657 ] - [ 0.140305582457574, 2.853715018844815, -0.002316015081551 ] - [ -0.021264145360666, 0.111523359757666, 2.882241050000000 ]- # 11 (Ga) - [ 2.687520543845761, -0.146334812436593, -0.022312425755657 ] - [ -0.147551692200195, 2.843272086154239, -0.034014224918449 ] - [ 0.107214135360666, -0.037346389757666, 2.882241050000000 ]- # 12 (Ga) - [ 2.687520543845761, -0.146334812436593, 0.022312425755657 ] - [ -0.147551692200195, 2.843272086154239, 0.034014224918449 ] - [ -0.107214135360666, 0.037346389757666, 2.882241050000000 ]- # 13 (N) - [ -2.372739750000000, 0.051119150000000, 0.000000000000000 ] - [ -0.051119150000000, -2.372739750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.515981290000000 ]- # 14 (N) - [ -2.344252760000000, 0.508768740000000, 0.000000000000000 ] - [ 0.464761000000000, -1.692155520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.310650430000000 ]- # 15 (N) - [ -2.276730573073757, -0.503744952710424, 0.000000000000000 ] - [ -0.547752692890643, -1.759677706926243, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.310650430000000 ]- # 16 (N) - [ -1.433629086892023, 0.060987823293374, 0.000000000000000 ] - [ 0.016980082300507, -2.602779193107977, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.310650430000000 ]- # 17 (O) - [ -1.260072720000000, -0.133608370000000, 0.076467170000000 ] - [ -0.080888110000000, -2.785187770000000, 0.067926410000000 ] - [ 0.047929850000000, 0.193263810000000, -2.408044930000000 ]- # 18 (O) - [ -1.260072720000000, -0.133608370000000, -0.076467170000000 ] - [ -0.080888110000000, -2.785187770000000, -0.067926410000000 ] - [ -0.047929850000000, -0.193263810000000, -2.408044930000000 ]- # 19 (O) - [ -2.497875160000000, -0.039935960000000, 0.000000000000000 ] - [ 0.039935960000000, -2.497875160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.315756990000000 ]- # 20 (O) - [ -2.496788707872910, -0.633130199120591, -0.097059581679005 ] - [ -0.580409937892748, -1.548471782127090, 0.032259306809603 ] - [ -0.191336294079760, -0.055123437389446, -2.408044930000000 ]- # 21 (O) - [ -2.496788707872910, -0.633130199120591, 0.097059581679005 ] - [ -0.580409937892748, -1.548471782127090, -0.032259306809603 ] - [ 0.191336294079760, 0.055123437389446, -2.408044930000000 ]- # 22 (O) - 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