# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0923f6d6-bfde-4cdc-a74a-ebff5aa6e53b/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 LaMoN3 / P2_1/m (11) / materials id 989534](https://mdr.nims.go.jp/datasets/ec029b8c-93cc-4db6-9ca6-678f8001681c) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.753396580000000, 0.000000000000000, 0.013036560000000 ] # a - [ 0.000000000000000, 3.856771690000000, 0.000000000000000 ] # b - 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symbol: N # 10 coordinates: [ 0.534552030000000, 0.750000000000000, 0.260802060000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.173675952757847, 0.000000000000000, 0.059322963631593 ] # a* - [ 0.000000000000000, 0.259284209794643, 0.000000000000000 ] # b* - [ -0.000305095324519, 0.000000000000000, 0.134647053874821 ] # c*unit_cell: lattice: - [ 5.753396580000000, 0.000000000000000, 0.013036560000000 ] # a - [ 0.000000000000000, 3.856771690000000, 0.000000000000000 ] # b - [ -2.534838500000000, 0.000000000000000, 7.421080550000000 ] # c points: - symbol: La # 1 coordinates: [ 0.246287950000000, 0.250000000000000, 0.188191800000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.753712050000000, 0.750000000000000, 0.811808200000000 ] mass: 138.905470 reduced_to: 2 - symbol: Mo # 3 coordinates: [ 0.141177670000000, 0.250000000000000, 0.668378180000000 ] mass: 95.960000 reduced_to: 3 - symbol: Mo # 4 coordinates: [ 0.858822330000000, 0.750000000000000, 0.331621820000000 ] mass: 95.960000 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.034910100000000, 0.250000000000000, 0.865960360000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.465447970000000, 0.250000000000000, 0.739197940000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.965089900000000, 0.750000000000000, 0.134039640000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.979550890000000, 0.250000000000000, 0.389221260000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.020449110000000, 0.750000000000000, 0.610778740000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.534552030000000, 0.750000000000000, 0.260802060000000 ] mass: 14.006700 reduced_to: 10supercell: lattice: - [ 11.506793160000001, 0.000000000000000, 0.026073120000000 ] # a - [ 0.000000000000000, 11.570315069999999, 0.000000000000000 ] # b - [ -5.069677000000000, 0.000000000000000, 14.842161100000000 ] # c points: - symbol: La # 1 coordinates: [ 0.123143975000000, 0.083333333333333, 0.094095900000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.623143975000000, 0.083333333333333, 0.094095900000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.123143975000000, 0.416666666666667, 0.094095900000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.623143975000000, 0.416666666666667, 0.094095900000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.123143975000000, 0.750000000000000, 0.094095900000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.623143975000000, 0.750000000000000, 0.094095900000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.123143975000000, 0.083333333333333, 0.594095900000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 8 coordinates: [ 0.623143975000000, 0.083333333333333, 0.594095900000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 9 coordinates: [ 0.123143975000000, 0.416666666666667, 0.594095900000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 10 coordinates: [ 0.623143975000000, 0.416666666666667, 0.594095900000000 ] mass: 138.905470 reduced_to: 1 - 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symbol: N # 101 coordinates: [ 0.010224555000000, 0.916666666666667, 0.305389370000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 102 coordinates: [ 0.510224555000000, 0.916666666666667, 0.305389370000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 103 coordinates: [ 0.010224555000000, 0.250000000000000, 0.805389370000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 104 coordinates: [ 0.510224555000000, 0.250000000000000, 0.805389370000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 105 coordinates: [ 0.010224555000000, 0.583333333333333, 0.805389370000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 106 coordinates: [ 0.510224555000000, 0.583333333333333, 0.805389370000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 107 coordinates: [ 0.010224555000000, 0.916666666666667, 0.805389370000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 108 coordinates: [ 0.510224555000000, 0.916666666666667, 0.805389370000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 109 coordinates: [ 0.267276015000000, 0.250000000000000, 0.130401030000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 110 coordinates: [ 0.767276015000000, 0.250000000000000, 0.130401030000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 111 coordinates: [ 0.267276015000000, 0.583333333333333, 0.130401030000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 112 coordinates: [ 0.767276015000000, 0.583333333333333, 0.130401030000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 113 coordinates: [ 0.267276015000000, 0.916666666666667, 0.130401030000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 114 coordinates: [ 0.767276015000000, 0.916666666666667, 0.130401030000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 115 coordinates: [ 0.267276015000000, 0.250000000000000, 0.630401030000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 116 coordinates: [ 0.767276015000000, 0.250000000000000, 0.630401030000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 117 coordinates: [ 0.267276015000000, 0.583333333333333, 0.630401030000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 118 coordinates: [ 0.767276015000000, 0.583333333333333, 0.630401030000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 119 coordinates: [ 0.267276015000000, 0.916666666666667, 0.630401030000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 120 coordinates: [ 0.767276015000000, 0.916666666666667, 0.630401030000000 ] mass: 14.006700 reduced_to: 109born_effective_charge:- # 1 (La) - [ 5.109371810000000, 0.000000000000000, 0.247381110000000 ] - [ 0.000000000000000, 4.369359700000000, 0.000000000000000 ] - [ -0.225306700000000, 0.000000000000000, 4.163930750000000 ]- # 2 (La) - [ 5.109371810000000, 0.000000000000000, 0.247381110000000 ] - [ 0.000000000000000, 4.369359700000000, 0.000000000000000 ] - [ -0.225306700000000, 0.000000000000000, 4.163930750000000 ]- # 3 (Mo) - [ 4.041925490000000, 0.000000000000000, -0.695459870000000 ] - [ 0.000000000000000, 7.027162080000000, 0.000000000000000 ] - [ -0.559405580000000, 0.000000000000000, 4.731446110000000 ]- # 4 (Mo) - [ 4.041925490000000, 0.000000000000000, -0.695459870000000 ] - [ 0.000000000000000, 7.027162080000000, 0.000000000000000 ] - [ -0.559405580000000, 0.000000000000000, 4.731446110000000 ]- # 5 (N) - [ -3.177896990000000, 0.000000000000000, 1.503833760000000 ] - [ 0.000000000000000, -3.113244210000000, 0.000000000000000 ] - [ 1.765979900000000, 0.000000000000000, -4.639639470000000 ]- # 6 (N) - [ -5.027144810000000, 0.000000000000000, -1.426846730000000 ] - [ 0.000000000000000, -2.179143000000000, 0.000000000000000 ] - [ -1.028286190000000, 0.000000000000000, -1.016182780000000 ]- # 7 (N) - [ -3.177896990000000, 0.000000000000000, 1.503833760000000 ] - [ 0.000000000000000, -3.113244210000000, 0.000000000000000 ] - [ 1.765979900000000, 0.000000000000000, -4.639639470000000 ]- # 8 (N) - [ -0.946255500000000, 0.000000000000000, 0.371091730000000 ] - [ 0.000000000000000, -6.104134570000000, 0.000000000000000 ] - [ 0.047018570000000, 0.000000000000000, -3.239554600000000 ]- # 9 (N) - [ -0.946255500000000, 0.000000000000000, 0.371091730000000 ] - [ 0.000000000000000, -6.104134570000000, 0.000000000000000 ] - [ 0.047018570000000, 0.000000000000000, -3.239554600000000 ]- # 10 (N) - [ -5.027144810000000, 0.000000000000000, -1.426846730000000 ] - 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