# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d48a298-ed34-412a-8126-e8f73e7e0ce8/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 Ge3N4 / P31c (159) / materials id 672289](https://mdr.nims.go.jp/datasets/987453be-99ba-4f0e-b807-981baa767299) ## 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: "P31c" number: 159 Hall_symbol: "P 3 -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.221392939999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.110696480000000, 7.119935140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.945370780000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.914571520000000, 0.167911510000000, 0.023866860000000 ] mass: 72.640000 - symbol: Ge # 2 coordinates: [ 0.917236540000000, 0.489294410000000, 0.727001790000000 ] mass: 72.640000 - symbol: Ge # 3 coordinates: [ 0.085428480000000, 0.253339990000000, 0.523866860000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.572057870000000, 0.082763460000000, 0.727001790000000 ] mass: 72.640000 - symbol: Ge # 5 coordinates: [ 0.489294410000000, 0.917236540000000, 0.227001790000000 ] mass: 72.640000 - symbol: Ge # 6 coordinates: [ 0.746660010000000, 0.832088490000000, 0.523866860000000 ] mass: 72.640000 - symbol: Ge # 7 coordinates: [ 0.832088490000000, 0.746660010000000, 0.023866860000000 ] mass: 72.640000 - symbol: Ge # 8 coordinates: [ 0.427942130000000, 0.510705590000000, 0.227001790000000 ] mass: 72.640000 - symbol: Ge # 9 coordinates: [ 0.510705590000000, 0.427942130000000, 0.727001790000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.167911510000000, 0.914571520000000, 0.523866860000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.082763460000000, 0.572057870000000, 0.227001790000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.253339990000000, 0.085428480000000, 0.023866860000000 ] mass: 72.640000 - symbol: N # 13 coordinates: [ 0.683350440000000, 0.679272850000000, 0.769931890000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.320727150000000, 0.004077590000000, 0.769931890000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.955726980000000, 0.612532030000000, 0.999150580000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.656805040000000, 0.044273020000000, 0.999150580000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.004077590000000, 0.320727150000000, 0.269931890000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.612532030000000, 0.955726980000000, 0.499150580000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.679272850000000, 0.683350440000000, 0.269931890000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025178330000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.387467970000000, 0.343194960000000, 0.999150580000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.995922410000000, 0.316649560000000, 0.769931890000000 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.316649560000000, 0.995922410000000, 0.269931890000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.044273020000000, 0.656805040000000, 0.499150580000000 ] mass: 14.006700 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.525178330000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.164968320000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.343194960000000, 0.387467970000000, 0.499150580000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.664968320000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.121633889451342, 0.070225358993416, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.140450717645161, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.168198088395759 ] # c*unit_cell: lattice: - [ 8.221392939999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.110696480000000, 7.119935140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.945370780000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.914571520000000, 0.167911510000000, 0.023866860000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.917236540000000, 0.489294410000000, 0.727001790000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.085428480000000, 0.253339990000000, 0.523866860000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.572057870000000, 0.082763460000000, 0.727001790000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 5 coordinates: [ 0.489294410000000, 0.917236540000000, 0.227001790000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.746660010000000, 0.832088490000000, 0.523866860000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.832088490000000, 0.746660010000000, 0.023866860000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.427942130000000, 0.510705590000000, 0.227001790000000 ] mass: 72.640000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.510705590000000, 0.427942130000000, 0.727001790000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.167911510000000, 0.914571520000000, 0.523866860000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.082763460000000, 0.572057870000000, 0.227001790000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.253339990000000, 0.085428480000000, 0.023866860000000 ] mass: 72.640000 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.683350440000000, 0.679272850000000, 0.769931890000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.320727150000000, 0.004077590000000, 0.769931890000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.955726980000000, 0.612532030000000, 0.999150580000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.656805040000000, 0.044273020000000, 0.999150580000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.004077590000000, 0.320727150000000, 0.269931890000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.612532030000000, 0.955726980000000, 0.499150580000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.679272850000000, 0.683350440000000, 0.269931890000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025178330000000 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.387467970000000, 0.343194960000000, 0.999150580000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.995922410000000, 0.316649560000000, 0.769931890000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.316649560000000, 0.995922410000000, 0.269931890000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.044273020000000, 0.656805040000000, 0.499150580000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.525178330000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.164968320000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.343194960000000, 0.387467970000000, 0.499150580000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.664968320000000 ] mass: 14.006700 reduced_to: 28supercell: lattice: - [ 8.221392939999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.110696480000000, 7.119935140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.890741560000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.914571520000000, 0.167911510000000, 0.011933430000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.914571520000000, 0.167911510000000, 0.511933430000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.917236540000000, 0.489294410000000, 0.363500895000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.917236540000000, 0.489294410000000, 0.863500895000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 5 coordinates: [ 0.085428480000000, 0.253339990000000, 0.261933430000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.085428480000000, 0.253339990000000, 0.761933430000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 7 coordinates: [ 0.572057870000000, 0.082763460000000, 0.363500895000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.572057870000000, 0.082763460000000, 0.863500895000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 9 coordinates: [ 0.489294410000000, 0.917236540000000, 0.113500895000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.489294410000000, 0.917236540000000, 0.613500895000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 11 coordinates: [ 0.746660010000000, 0.832088490000000, 0.261933430000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.746660010000000, 0.832088490000000, 0.761933430000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 13 coordinates: [ 0.832088490000000, 0.746660010000000, 0.011933430000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.832088490000000, 0.746660010000000, 0.511933430000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 15 coordinates: [ 0.427942130000000, 0.510705590000000, 0.113500895000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 16 coordinates: [ 0.427942130000000, 0.510705590000000, 0.613500895000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.510705590000000, 0.427942130000000, 0.363500895000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.510705590000000, 0.427942130000000, 0.863500895000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.167911510000000, 0.914571520000000, 0.261933430000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.167911510000000, 0.914571520000000, 0.761933430000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 21 coordinates: [ 0.082763460000000, 0.572057870000000, 0.113500895000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 22 coordinates: [ 0.082763460000000, 0.572057870000000, 0.613500895000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 23 coordinates: [ 0.253339990000000, 0.085428480000000, 0.011933430000000 ] mass: 72.640000 reduced_to: 23 - symbol: Ge # 24 coordinates: [ 0.253339990000000, 0.085428480000000, 0.511933430000000 ] mass: 72.640000 reduced_to: 23 - symbol: N # 25 coordinates: [ 0.683350440000000, 0.679272850000000, 0.384965945000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.683350440000000, 0.679272850000000, 0.884965945000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.320727150000000, 0.004077590000000, 0.384965945000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.320727150000000, 0.004077590000000, 0.884965945000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 29 coordinates: [ 0.955726980000000, 0.612532030000000, 0.499575290000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.955726980000000, 0.612532030000000, 0.999575290000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.656805040000000, 0.044273020000000, 0.499575290000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.656805040000000, 0.044273020000000, 0.999575290000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 33 coordinates: [ 0.004077590000000, 0.320727150000000, 0.134965945000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.004077590000000, 0.320727150000000, 0.634965945000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.612532030000000, 0.955726980000000, 0.249575290000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.612532030000000, 0.955726980000000, 0.749575290000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 37 coordinates: [ 0.679272850000000, 0.683350440000000, 0.134965945000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.679272850000000, 0.683350440000000, 0.634965945000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.012589165000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.512589165000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 41 coordinates: [ 0.387467970000000, 0.343194960000000, 0.499575290000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.387467970000000, 0.343194960000000, 0.999575290000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.995922410000000, 0.316649560000000, 0.384965945000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.995922410000000, 0.316649560000000, 0.884965945000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 45 coordinates: [ 0.316649560000000, 0.995922410000000, 0.134965945000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.316649560000000, 0.995922410000000, 0.634965945000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.044273020000000, 0.656805040000000, 0.249575290000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.044273020000000, 0.656805040000000, 0.749575290000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.262589165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762589165000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.082484160000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.582484160000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 53 coordinates: [ 0.343194960000000, 0.387467970000000, 0.249575290000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.343194960000000, 0.387467970000000, 0.749575290000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.332484160000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.832484160000000 ] mass: 14.006700 reduced_to: 55born_effective_charge:- # 1 (Ge) - [ 3.394317700000000, 0.082249850000000, 0.559362370000000 ] - [ 0.039307010000000, 3.344665330000001, 0.346236030000000 ] - [ 0.148923240000000, 0.113149680000000, 3.420628050000000 ]- # 2 (Ge) - [ 3.100021730000000, 0.115852460000000, -0.065207270000000 ] - [ -0.115276650000000, 3.674932120000000, -0.079752010000000 ] - [ -0.307998710000000, -0.203776020000000, 3.293291960000000 ]- # 3 (Ge) - [ 3.409714086752850, 0.030417901930758, -0.579530381982606 ] - [ 0.073360742130382, 3.329268943247151, -0.311304008584174 ] - [ -0.172452117295208, -0.072396469181842, 3.420628050000000 ]- # 4 (Ge) - [ 3.530955189205150, -0.133522899278791, -0.036463631578376 ] - [ -0.364652008105701, 3.243998660794850, 0.096347157238661 ] - [ -0.022475855389953, 0.368622717420690, 3.293291960000000 ]- # 5 (Ge) - [ 3.530955188830082, 0.133522899278791, -0.036463631578376 ] - [ 0.364652008911766, 3.243998661169917, -0.096347157341088 ] - [ -0.022475854354487, -0.368622717420690, 3.293291960000000 ]- # 6 (Ge) - [ 3.394317700231041, -0.082249850000000, 0.559362370000000 ] - [ -0.039307009860526, 3.344665329768960, -0.346236028428743 ] - [ 0.148923240317839, -0.113149680000000, 3.420628050000000 ]- # 7 (Ge) - [ 3.409714086838294, -0.030417901930758, -0.579530381982606 ] - [ -0.073360741904411, 3.329268943161707, 0.311304006956264 ] - [ -0.172452117498571, 0.072396469181842, 3.420628050000000 ]- # 8 (Ge) - [ 3.100021730325431, -0.115852460000000, -0.065207270000000 ] - [ 0.115276648385068, 3.674932119674569, 0.079752009816832 ] - [ -0.307998710572410, 0.203776020000000, 3.293291960000000 ]- # 9 (Ge) - [ 3.531453855307916, 0.364364103041653, 0.101670901578376 ] - [ 0.133234994290831, 3.243499994692083, -0.016595147238661 ] - [ 0.330474565389953, -0.164846697420690, 3.293291960000000 ]- # 10 (Ge) - [ 3.304442758106581, -0.012582312044208, 0.020168011982606 ] - [ 0.030360527853257, 3.434540271893420, 0.657540037012917 ] - [ 0.023528876977369, 0.185546149181842, 3.420628050000000 ]- # 11 (Ge) - [ 3.531453856331420, -0.364364103041653, 0.101670901578376 ] - [ -0.133234993481965, 3.243499993668579, 0.016595147524256 ] - [ 0.330474564926897, 0.164846697420690, 3.293291960000000 ]- # 12 (Ge) - [ 3.304442758071236, 0.012582312044208, 0.020168011982606 ] - [ -0.030360528218703, 3.434540271928765, -0.657540036956264 ] - [ 0.023528877498571, -0.185546149181842, 3.420628050000000 ]- # 13 (N) - [ -1.905420030000000, -0.171540050000000, -0.527494090000000 ] - [ -0.252608410000000, -2.878420340000000, 0.168562400000000 ] - [ -0.494231380000000, 0.221704800000000, -2.938459760000000 ]- # 14 (N) - [ -2.818831933250787, -0.274750196938296, 0.117767723846464 ] - [ -0.355818559519565, -1.965008436749213, -0.541104482525448 ] - [ 0.055113701645803, -0.538869330125669, -2.938459760000000 ]- # 15 (N) - [ -2.677624240000000, 0.622084800000000, -0.418422850000000 ] - [ 0.634036040000000, -2.125346430000000, -0.455804620000000 ] - [ -0.445600790000000, -0.336865900000000, -2.771477030000000 ]- # 16 (N) - [ -2.807332161318547, -0.559149136439039, -0.185526954543761 ] - [ -0.547197896980588, -1.995638508681453, 0.590267127096652 ] - [ -0.068934032632592, 0.554334554467213, -2.771477030000000 ]- # 17 (N) - [ -1.905420030481858, 0.171540050000000, -0.527494090000000 ] - [ 0.252608412733172, -2.878420339518142, -0.168562401481738 ] - [ -0.494231379377228, -0.221704800000000, -2.938459760000000 ]- # 18 (N) - [ -2.807332162889205, 0.559149136439039, -0.185526954543761 ] - [ 0.547197894700529, -1.995638507110795, -0.590267127617800 ] - [ -0.068934031075458, -0.554334554467213, -2.771477030000000 ]- # 19 (N) - [ -2.451508590324786, -0.567892788931334, 0.409726366153536 ] - [ -0.486824427843055, -2.332331779675214, -0.372542081374521 ] - [ 0.439117679245116, -0.317164530125669, -2.938459760000000 ]- # 20 (N) - [ -2.989108840000000, -0.086229100000000, 0.000000000000000 ] - [ 0.086229100000000, -2.989108840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.591357830000000 ]- # 21 (N) - [ -1.719499603656275, -0.080862524581810, 0.603949804543761 ] - [ -0.068911281995874, -3.083471066343725, -0.134462507096652 ] - 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