# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/2e30c5a9-5fc0-467f-8a9a-6abe29ed3cfe/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 [First-principles lattice thermal conductivity calculation for Ba2Li(BO2)5 / P2_1/m (11) / materials id 6075](https://mdr.nims.go.jp/datasets/268dcc3a-bb4f-4186-8284-125b1fe84396) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 86 coordinates: [ 0.835589773510592, 0.987597631629786, 0.155409031131749 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.335589773510592, 0.987597631629786, 0.655409031131749 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.835589773510592, 0.987597631629786, 0.655409031131749 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.335589773510592, 0.512402368370214, 0.155409031131749 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.835589773510592, 0.512402368370214, 0.155409031131749 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.335589773510592, 0.512402368370214, 0.655409031131749 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.835589773510592, 0.512402368370214, 0.655409031131749 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.164410226489408, 0.012402368370214, 0.344590968868252 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.664410226489408, 0.012402368370214, 0.344590968868252 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.164410226489408, 0.012402368370214, 0.844590968868252 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.664410226489408, 0.012402368370214, 0.844590968868252 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.139335010661735, 0.354789758893486, 0.447933698698239 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.639335010661734, 0.354789758893486, 0.447933698698239 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.139335010661735, 0.354789758893486, 0.947933698698239 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.639335010661734, 0.354789758893486, 0.947933698698239 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.360664989338266, 0.854789758893486, 0.052066301301761 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.860664989338266, 0.854789758893486, 0.052066301301761 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.360664989338266, 0.854789758893486, 0.552066301301761 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.860664989338266, 0.854789758893486, 0.552066301301761 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.360664989338266, 0.645210241106514, 0.052066301301761 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.860664989338266, 0.645210241106514, 0.052066301301761 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.360664989338266, 0.645210241106514, 0.552066301301761 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.860664989338266, 0.645210241106514, 0.552066301301761 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.139335010661735, 0.145210241106514, 0.447933698698239 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.639335010661734, 0.145210241106514, 0.447933698698239 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.139335010661735, 0.145210241106514, 0.947933698698239 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.639335010661734, 0.145210241106514, 0.947933698698239 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.416021384370534, 0.332583933577360, 0.298042058742452 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.916021384370534, 0.332583933577360, 0.298042058742452 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.416021384370534, 0.332583933577360, 0.798042058742452 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.916021384370534, 0.332583933577360, 0.798042058742452 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.083978615629466, 0.832583933577360, 0.201957941257548 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.583978615629466, 0.832583933577360, 0.201957941257548 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.083978615629466, 0.832583933577360, 0.701957941257548 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.583978615629466, 0.832583933577360, 0.701957941257548 ] mass: 15.999400 reduced_to: 117 - symbol: O # 121 coordinates: [ 0.083978615629466, 0.667416066422640, 0.201957941257548 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.583978615629466, 0.667416066422640, 0.201957941257548 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.083978615629466, 0.667416066422640, 0.701957941257548 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.583978615629466, 0.667416066422640, 0.701957941257548 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.416021384370534, 0.167416066422640, 0.298042058742452 ] mass: 15.999400 reduced_to: 125 - symbol: O # 126 coordinates: [ 0.916021384370534, 0.167416066422640, 0.298042058742452 ] mass: 15.999400 reduced_to: 125 - symbol: O # 127 coordinates: [ 0.416021384370534, 0.167416066422640, 0.798042058742452 ] mass: 15.999400 reduced_to: 125 - symbol: O # 128 coordinates: [ 0.916021384370534, 0.167416066422640, 0.798042058742452 ] mass: 15.999400 reduced_to: 125 - symbol: Ba # 129 coordinates: [ 0.083416077009777, 0.088110008152113, 0.151912606085923 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 130 coordinates: [ 0.583416077009776, 0.088110008152113, 0.151912606085923 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 131 coordinates: [ 0.083416077009777, 0.088110008152113, 0.651912606085923 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 132 coordinates: [ 0.583416077009776, 0.088110008152113, 0.651912606085923 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 133 coordinates: [ 0.416583922990224, 0.588110008152113, 0.348087393914077 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 134 coordinates: [ 0.916583922990224, 0.588110008152113, 0.348087393914077 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 135 coordinates: [ 0.416583922990224, 0.588110008152113, 0.848087393914077 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 136 coordinates: [ 0.916583922990224, 0.588110008152113, 0.848087393914077 ] mass: 137.327000 reduced_to: 133 - symbol: Ba # 137 coordinates: [ 0.416583922990224, 0.911889991847887, 0.348087393914077 ] mass: 137.327000 reduced_to: 137 - symbol: Ba # 138 coordinates: [ 0.916583922990224, 0.911889991847887, 0.348087393914077 ] mass: 137.327000 reduced_to: 137 - symbol: Ba # 139 coordinates: [ 0.416583922990224, 0.911889991847887, 0.848087393914077 ] mass: 137.327000 reduced_to: 137 - symbol: Ba # 140 coordinates: [ 0.916583922990224, 0.911889991847887, 0.848087393914077 ] mass: 137.327000 reduced_to: 137 - symbol: Ba # 141 coordinates: [ 0.083416077009777, 0.411889991847887, 0.151912606085923 ] mass: 137.327000 reduced_to: 141 - symbol: Ba # 142 coordinates: [ 0.583416077009776, 0.411889991847887, 0.151912606085923 ] mass: 137.327000 reduced_to: 141 - symbol: Ba # 143 coordinates: [ 0.083416077009777, 0.411889991847887, 0.651912606085923 ] mass: 137.327000 reduced_to: 141 - symbol: Ba # 144 coordinates: [ 0.583416077009776, 0.411889991847887, 0.651912606085923 ] mass: 137.327000 reduced_to: 141nac: born_effective_charge: - # 1 (Li) - [ 0.995259198888889, 0.000000000000000, -0.032311170555556 ] - [ 0.000000000000000, 1.040899229444444, 0.000000000000000 ] - [ -0.048810177777778, 0.000000000000000, 1.100104369444445 ] - # 2 (Li) - [ 0.995259198888889, 0.000000000000000, -0.032311170555556 ] - [ 0.000000000000000, 1.040899229444444, 0.000000000000000 ] - [ -0.048810177777778, 0.000000000000000, 1.100104369444445 ] - # 3 (B) - [ 2.437846868888889, 0.248847120000000, 0.143283529444444 ] - [ -0.242593660000000, 2.595682739444444, -0.266268780000000 ] - [ 0.045366512222222, -0.096894850000000, 2.168082479444444 ] - # 4 (B) - [ 2.437846868888889, -0.248847120000000, 0.143283529444444 ] - [ 0.242593660000000, 2.595682739444444, 0.266268780000000 ] - [ 0.045366512222222, 0.096894850000000, 2.168082479444444 ] - # 5 (B) - [ 2.437846868888889, 0.248847120000000, 0.143283529444444 ] - [ -0.242593660000000, 2.595682739444444, -0.266268780000000 ] - [ 0.045366512222222, -0.096894850000000, 2.168082479444444 ] - # 6 (B) - [ 2.437846868888889, -0.248847120000000, 0.143283529444444 ] - [ 0.242593660000000, 2.595682739444444, 0.266268780000000 ] - [ 0.045366512222222, 0.096894850000000, 2.168082479444444 ] - # 7 (B) - [ 0.768758238888889, 0.000000000000000, 0.914836649444445 ] - [ 0.000000000000000, 2.558478479444444, 0.000000000000000 ] - [ 0.872664342222222, 0.000000000000000, 2.415314719444445 ] - # 8 (B) - [ 0.768758238888889, 0.000000000000000, 0.914836649444445 ] - [ 0.000000000000000, 2.558478479444444, 0.000000000000000 ] - [ 0.872664342222222, 0.000000000000000, 2.415314719444445 ] - # 9 (B) - [ 2.612001198888889, -0.329027080000000, 0.233001889444444 ] - [ -0.063021280000000, 1.998817929444444, 0.997914110000000 ] - [ 0.296699612222222, 0.927274090000000, 1.458855899444445 ] - # 10 (B) - [ 2.612001198888889, 0.329027080000000, 0.233001889444444 ] - [ 0.063021280000000, 1.998817929444444, -0.997914110000000 ] - [ 0.296699612222222, -0.927274090000000, 1.458855899444445 ] - # 11 (B) - [ 2.612001198888889, -0.329027080000000, 0.233001889444444 ] - [ -0.063021280000000, 1.998817929444444, 0.997914110000000 ] - [ 0.296699612222222, 0.927274090000000, 1.458855899444445 ] - # 12 (B) - [ 2.612001198888889, 0.329027080000000, 0.233001889444444 ] - [ 0.063021280000000, 1.998817929444444, -0.997914110000000 ] - [ 0.296699612222222, -0.927274090000000, 1.458855899444445 ] - # 13 (O) - [ -2.270639841111111, -0.499615300000000, -0.336998850555556 ] - [ -0.414112920000000, -1.639616150555556, 0.041492900000000 ] - [ -0.270409447777778, 0.039144750000000, -1.374544530555555 ] - # 14 (O) - [ -2.270639841111111, 0.499615300000000, -0.336998850555556 ] - [ 0.414112920000000, -1.639616150555556, -0.041492900000000 ] - [ -0.270409447777778, -0.039144750000000, -1.374544530555555 ] - # 15 (O) - [ -2.270639841111111, -0.499615300000000, -0.336998850555556 ] - [ -0.414112920000000, -1.639616150555556, 0.041492900000000 ] - [ -0.270409447777778, 0.039144750000000, -1.374544530555555 ] - # 16 (O) - [ -2.270639841111111, 0.499615300000000, -0.336998850555556 ] - [ 0.414112920000000, -1.639616150555556, -0.041492900000000 ] - [ -0.270409447777778, -0.039144750000000, -1.374544530555555 ] - # 17 (O) - [ -1.225942251111111, 0.000000000000000, 0.121341019444444 ] - [ 0.000000000000000, -2.499140210555556, 0.000000000000000 ] - [ 0.171168902222222, 0.000000000000000, -1.368774790555555 ] - # 18 (O) - [ -1.225942251111111, 0.000000000000000, 0.121341019444444 ] - [ 0.000000000000000, -2.499140210555556, 0.000000000000000 ] - [ 0.171168902222222, 0.000000000000000, -1.368774790555555 ] - # 19 (O) - [ -1.410706151111111, 0.000000000000000, -0.439577390555556 ] - [ 0.000000000000000, -1.656774790555556, 0.000000000000000 ] - [ -0.439946837777778, 0.000000000000000, -2.156057890555555 ] - # 20 (O) - [ -1.410706151111111, 0.000000000000000, -0.439577390555556 ] - [ 0.000000000000000, -1.656774790555556, 0.000000000000000 ] - [ -0.439946837777778, 0.000000000000000, -2.156057890555555 ] - # 21 (O) - [ -1.797552761111111, 0.098018720000000, -0.140055670555556 ] - [ 0.179252590000000, -1.876750340555556, 0.448874570000000 ] - [ -0.202251187777778, 0.352088090000000, -1.694963470555555 ] - # 22 (O) - [ -1.797552761111111, -0.098018720000000, -0.140055670555556 ] - [ -0.179252590000000, -1.876750340555556, -0.448874570000000 ] - [ -0.202251187777778, -0.352088090000000, -1.694963470555555 ] - # 23 (O) - [ -1.797552761111111, 0.098018720000000, -0.140055670555556 ] - [ 0.179252590000000, -1.876750340555556, 0.448874570000000 ] - [ -0.202251187777778, 0.352088090000000, -1.694963470555555 ] - # 24 (O) - [ -1.797552761111111, -0.098018720000000, -0.140055670555556 ] - [ -0.179252590000000, -1.876750340555556, -0.448874570000000 ] - [ -0.202251187777778, -0.352088090000000, -1.694963470555555 ] - # 25 (O) - [ -2.242134341111111, -0.645332430000000, 0.052030419444444 ] - [ -0.675770600000000, -1.564176050555556, 0.232713850000000 ] - [ 0.017178542222222, 0.231460570000000, -1.226626940555555 ] - # 26 (O) - [ -2.242134341111111, 0.645332430000000, 0.052030419444444 ] - [ 0.675770600000000, -1.564176050555556, -0.232713850000000 ] - [ 0.017178542222222, -0.231460570000000, -1.226626940555555 ] - # 27 (O) - [ -2.242134341111111, -0.645332430000000, 0.052030419444444 ] - [ -0.675770600000000, -1.564176050555556, 0.232713850000000 ] - [ 0.017178542222222, 0.231460570000000, -1.226626940555555 ] - # 28 (O) - [ -2.242134341111111, 0.645332430000000, 0.052030419444444 ] - [ 0.675770600000000, -1.564176050555556, -0.232713850000000 ] - [ 0.017178542222222, -0.231460570000000, -1.226626940555555 ] - # 29 (O) - [ -1.065411181111111, -0.189916610000000, -0.228368480555556 ] - [ -0.267880910000000, -1.792057800555556, -0.471536500000000 ] - [ -0.188444917777778, -0.392724610000000, -2.061279590555555 ] - # 30 (O) - [ -1.065411181111111, 0.189916610000000, -0.228368480555556 ] - [ 0.267880910000000, -1.792057800555556, 0.471536500000000 ] - [ -0.188444917777778, 0.392724610000000, -2.061279590555555 ] - # 31 (O) - [ -1.065411181111111, -0.189916610000000, -0.228368480555556 ] - [ -0.267880910000000, -1.792057800555556, -0.471536500000000 ] - [ -0.188444917777778, -0.392724610000000, -2.061279590555555 ] - # 32 (O) - [ -1.065411181111111, 0.189916610000000, -0.228368480555556 ] - [ 0.267880910000000, -1.792057800555556, 0.471536500000000 ] - [ -0.188444917777778, 0.392724610000000, -2.061279590555555 ] - # 33 (Ba) - [ 2.762205538888889, 0.117036500000000, -0.005037390555556 ] - [ 0.066851090000000, 2.556368319444444, 0.007893640000000 ] - [ 0.024322772222222, -0.072773510000000, 2.735182949444445 ] - # 34 (Ba) - [ 2.762205538888889, -0.117036500000000, -0.005037390555556 ] - [ -0.066851090000000, 2.556368319444444, -0.007893640000000 ] - [ 0.024322772222222, 0.072773510000000, 2.735182949444445 ] - # 35 (Ba) - [ 2.762205538888889, 0.117036500000000, -0.005037390555556 ] - [ 0.066851090000000, 2.556368319444444, 0.007893640000000 ] - [ 0.024322772222222, -0.072773510000000, 2.735182949444445 ] - # 36 (Ba) - [ 2.762205538888889, -0.117036500000000, -0.005037390555556 ] - [ -0.066851090000000, 2.556368319444444, -0.007893640000000 ] - [ 0.024322772222222, 0.072773510000000, 2.735182949444445 ] dielectric_constant: - [ 2.992047590000000, 0.000000000000000, 0.071222450000000 ] - [ 0.000000000000000, 3.004954890000000, 0.000000000000000 ] - [ 0.071223610000000, 0.000000000000000, 2.953268840000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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