# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e46df75e-ac39-4083-8890-8ce9247d4afe/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 Rb2NaAl3F12 / P2_1/m (11) / materials id 542451](https://mdr.nims.go.jp/datasets/6bb32c60-41a7-4d45-965e-26861531aaea) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: F # 95 coordinates: [ 0.318896869878165, 0.733050575796526, 0.855191934976747 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.818896869878164, 0.733050575796526, 0.855191934976747 ] mass: 18.998403 reduced_to: 93 - symbol: F # 97 coordinates: [ 0.352247357320626, 0.031740040303521, 0.109801638409797 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.852247357320626, 0.031740040303521, 0.109801638409797 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.352247357320626, 0.531740040303521, 0.109801638409797 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.852247357320626, 0.531740040303521, 0.109801638409797 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.147752642679374, 0.281740040303521, 0.890198361590203 ] mass: 18.998403 reduced_to: 101 - symbol: F # 102 coordinates: [ 0.647752642679374, 0.281740040303521, 0.890198361590203 ] mass: 18.998403 reduced_to: 101 - symbol: F # 103 coordinates: [ 0.147752642679374, 0.781740040303521, 0.890198361590203 ] mass: 18.998403 reduced_to: 101 - symbol: F # 104 coordinates: [ 0.647752642679374, 0.781740040303521, 0.890198361590203 ] mass: 18.998403 reduced_to: 101 - symbol: F # 105 coordinates: [ 0.147752642679374, 0.468259959696479, 0.890198361590203 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.647752642679374, 0.468259959696479, 0.890198361590203 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.147752642679374, 0.968259959696479, 0.890198361590203 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.647752642679374, 0.968259959696479, 0.890198361590203 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.352247357320626, 0.218259959696479, 0.109801638409797 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.852247357320626, 0.218259959696479, 0.109801638409797 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.352247357320626, 0.718259959696479, 0.109801638409797 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.852247357320626, 0.718259959696479, 0.109801638409797 ] mass: 18.998403 reduced_to: 109 - symbol: F # 113 coordinates: [ 0.387125398767448, 0.479591809762935, 0.565487661588216 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.887125398767447, 0.479591809762935, 0.565487661588216 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.387125398767448, 0.979591809762935, 0.565487661588216 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.887125398767447, 0.979591809762935, 0.565487661588216 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.112874601232552, 0.229591809762936, 0.434512338411784 ] mass: 18.998403 reduced_to: 117 - symbol: F # 118 coordinates: [ 0.612874601232553, 0.229591809762936, 0.434512338411784 ] mass: 18.998403 reduced_to: 117 - symbol: F # 119 coordinates: [ 0.112874601232552, 0.729591809762935, 0.434512338411784 ] mass: 18.998403 reduced_to: 117 - symbol: F # 120 coordinates: [ 0.612874601232553, 0.729591809762935, 0.434512338411784 ] mass: 18.998403 reduced_to: 117 - symbol: F # 121 coordinates: [ 0.112874601232552, 0.020408190237064, 0.434512338411784 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.612874601232553, 0.020408190237064, 0.434512338411784 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.112874601232552, 0.520408190237065, 0.434512338411784 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.612874601232553, 0.520408190237065, 0.434512338411784 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.387125398767448, 0.270408190237065, 0.565487661588216 ] mass: 18.998403 reduced_to: 125 - symbol: F # 126 coordinates: [ 0.887125398767447, 0.270408190237065, 0.565487661588216 ] mass: 18.998403 reduced_to: 125 - symbol: F # 127 coordinates: [ 0.387125398767448, 0.770408190237065, 0.565487661588216 ] mass: 18.998403 reduced_to: 125 - symbol: F # 128 coordinates: [ 0.887125398767447, 0.770408190237065, 0.565487661588216 ] mass: 18.998403 reduced_to: 125 - symbol: F # 129 coordinates: [ 0.053136203866854, 0.279117857283616, 0.666060396982219 ] mass: 18.998403 reduced_to: 129 - symbol: F # 130 coordinates: [ 0.553136203866854, 0.279117857283616, 0.666060396982219 ] mass: 18.998403 reduced_to: 129 - symbol: F # 131 coordinates: [ 0.053136203866854, 0.779117857283616, 0.666060396982219 ] mass: 18.998403 reduced_to: 129 - symbol: F # 132 coordinates: [ 0.553136203866854, 0.779117857283616, 0.666060396982219 ] mass: 18.998403 reduced_to: 129 - symbol: F # 133 coordinates: [ 0.446863796133145, 0.029117857283616, 0.333939603017781 ] mass: 18.998403 reduced_to: 133 - symbol: F # 134 coordinates: [ 0.946863796133145, 0.029117857283616, 0.333939603017781 ] mass: 18.998403 reduced_to: 133 - symbol: F # 135 coordinates: [ 0.446863796133145, 0.529117857283616, 0.333939603017781 ] mass: 18.998403 reduced_to: 133 - symbol: F # 136 coordinates: [ 0.946863796133145, 0.529117857283616, 0.333939603017781 ] mass: 18.998403 reduced_to: 133 - symbol: F # 137 coordinates: [ 0.446863796133145, 0.220882142716384, 0.333939603017781 ] mass: 18.998403 reduced_to: 137 - symbol: F # 138 coordinates: [ 0.946863796133145, 0.220882142716384, 0.333939603017781 ] mass: 18.998403 reduced_to: 137 - symbol: F # 139 coordinates: [ 0.446863796133145, 0.720882142716384, 0.333939603017781 ] mass: 18.998403 reduced_to: 137 - symbol: F # 140 coordinates: [ 0.946863796133145, 0.720882142716384, 0.333939603017781 ] mass: 18.998403 reduced_to: 137 - symbol: F # 141 coordinates: [ 0.053136203866854, 0.470882142716384, 0.666060396982219 ] mass: 18.998403 reduced_to: 141 - symbol: F # 142 coordinates: [ 0.553136203866854, 0.470882142716384, 0.666060396982219 ] mass: 18.998403 reduced_to: 141 - symbol: F # 143 coordinates: [ 0.053136203866854, 0.970882142716384, 0.666060396982219 ] mass: 18.998403 reduced_to: 141 - symbol: F # 144 coordinates: [ 0.553136203866854, 0.970882142716384, 0.666060396982219 ] mass: 18.998403 reduced_to: 141nac: born_effective_charge: - # 1 (Rb) - [ 1.226118830000000, 0.000000000000000, 0.052988181111111 ] - [ 0.000000000000000, 1.220718039444444, 0.000000000000000 ] - [ 0.053699720000000, 0.000000000000000, 1.265379709444444 ] - # 2 (Rb) - [ 1.226118830000000, 0.000000000000000, 0.052988181111111 ] - [ 0.000000000000000, 1.220718039444444, 0.000000000000000 ] - [ 0.053699720000000, 0.000000000000000, 1.265379709444444 ] - # 3 (Rb) - [ 1.254069080000000, 0.000000000000000, -0.024896908888889 ] - [ 0.000000000000000, 1.200050469444444, 0.000000000000000 ] - [ -0.024544360000000, 0.000000000000000, 1.274110999444444 ] - # 4 (Rb) - [ 1.254069080000000, 0.000000000000000, -0.024896908888889 ] - [ 0.000000000000000, 1.200050469444444, 0.000000000000000 ] - [ -0.024544360000000, 0.000000000000000, 1.274110999444444 ] - # 5 (Na) - [ 1.097341740000000, 0.000000000000000, -0.044086858888889 ] - [ 0.000000000000000, 1.052218949444444, 0.000000000000000 ] - [ -0.048721310000000, 0.000000000000000, 1.080651679444444 ] - # 6 (Na) - [ 1.097341740000000, 0.000000000000000, -0.044086858888889 ] - [ 0.000000000000000, 1.052218949444444, 0.000000000000000 ] - [ -0.048721310000000, 0.000000000000000, 1.080651679444444 ] - # 7 (Al) - [ 2.723132580000000, -0.122959090000000, 0.054169741111111 ] - [ -0.124913480000000, 2.985857459444444, -0.070977100000000 ] - [ 0.117878710000000, -0.087799070000000, 2.746665479444444 ] - # 8 (Al) - [ 2.723132580000000, 0.122959090000000, 0.054169741111111 ] - [ 0.124913480000000, 2.985857459444444, 0.070977100000000 ] - [ 0.117878710000000, 0.087799070000000, 2.746665479444444 ] - # 9 (Al) - [ 2.699115030000000, -0.012311760000000, 0.073218271111111 ] - [ -0.104834210000000, 2.958926839444445, -0.071187150000000 ] - [ 0.103151370000000, -0.080975370000000, 2.802714629444444 ] - # 10 (Al) - [ 2.699115030000000, 0.012311760000000, 0.073218271111111 ] - [ 0.104834210000000, 2.958926839444445, 0.071187150000000 ] - [ 0.103151370000000, 0.080975370000000, 2.802714629444444 ] - # 11 (Al) - [ 2.724187200000000, 0.000000000000000, 0.233962411111111 ] - [ 0.000000000000000, 2.775018339444444, 0.000000000000000 ] - [ 0.139017920000000, 0.000000000000000, 2.920766809444444 ] - # 12 (Al) - [ 2.724187200000000, 0.000000000000000, 0.233962411111111 ] - [ 0.000000000000000, 2.775018339444444, 0.000000000000000 ] - [ 0.139017920000000, 0.000000000000000, 2.920766809444444 ] - # 13 (F) - [ -0.777383310000000, 0.000000000000000, -0.005038288888889 ] - [ 0.000000000000000, -1.528221320555556, 0.000000000000000 ] - [ -0.015711760000000, 0.000000000000000, -0.733296740555555 ] - # 14 (F) - [ -0.777383310000000, 0.000000000000000, -0.005038288888889 ] - [ 0.000000000000000, -1.528221320555556, 0.000000000000000 ] - [ -0.015711760000000, 0.000000000000000, -0.733296740555555 ] - # 15 (F) - [ -1.071209640000000, 0.000000000000000, 0.091420271111111 ] - [ 0.000000000000000, -0.815461680555556, 0.000000000000000 ] - [ 0.125343870000000, 0.000000000000000, -1.059919540555556 ] - # 16 (F) - [ -1.071209640000000, 0.000000000000000, 0.091420271111111 ] - [ 0.000000000000000, -0.815461680555556, 0.000000000000000 ] - [ 0.125343870000000, 0.000000000000000, -1.059919540555556 ] - # 17 (F) - [ -0.716888470000000, 0.000000000000000, 0.026542291111111 ] - [ 0.000000000000000, -1.520375130555556, 0.000000000000000 ] - [ 0.013119830000000, 0.000000000000000, -0.843397970555556 ] - # 18 (F) - [ -0.716888470000000, 0.000000000000000, 0.026542291111111 ] - [ 0.000000000000000, -1.520375130555556, 0.000000000000000 ] - [ 0.013119830000000, 0.000000000000000, -0.843397970555556 ] - # 19 (F) - [ -1.084333940000000, 0.000000000000000, 0.137077981111111 ] - [ 0.000000000000000, -0.798307420555556, 0.000000000000000 ] - [ 0.144948890000000, 0.000000000000000, -1.010680130555556 ] - # 20 (F) - [ -1.084333940000000, 0.000000000000000, 0.137077981111111 ] - [ 0.000000000000000, -0.798307420555556, 0.000000000000000 ] - [ 0.144948890000000, 0.000000000000000, -1.010680130555556 ] - # 21 (F) - [ -0.978708320000000, -0.081874920000000, 0.156354411111111 ] - [ -0.093135170000000, -0.898948050555556, 0.050296050000000 ] - [ 0.145173880000000, 0.036454410000000, -1.067645890555556 ] - # 22 (F) - [ -0.978708320000000, 0.081874920000000, 0.156354411111111 ] - [ 0.093135170000000, -0.898948050555556, -0.050296050000000 ] - [ 0.145173880000000, -0.036454410000000, -1.067645890555556 ] - # 23 (F) - [ -0.978708320000000, -0.081874920000000, 0.156354411111111 ] - [ -0.093135170000000, -0.898948050555556, 0.050296050000000 ] - [ 0.145173880000000, 0.036454410000000, -1.067645890555556 ] - # 24 (F) - [ -0.978708320000000, 0.081874920000000, 0.156354411111111 ] - [ 0.093135170000000, -0.898948050555556, -0.050296050000000 ] - [ 0.145173880000000, -0.036454410000000, -1.067645890555556 ] - # 25 (F) - [ -1.044687920000000, -0.180611200000000, -0.303201548888889 ] - [ -0.187825060000000, -0.968204850555556, -0.245680260000000 ] - [ -0.295774670000000, -0.248118280000000, -1.042330540555556 ] - # 26 (F) - [ -1.044687920000000, 0.180611200000000, -0.303201548888889 ] - [ 0.187825060000000, -0.968204850555556, 0.245680260000000 ] - [ -0.295774670000000, 0.248118280000000, -1.042330540555556 ] - # 27 (F) - [ -1.044687920000000, -0.180611200000000, -0.303201548888889 ] - [ -0.187825060000000, -0.968204850555556, -0.245680260000000 ] - [ -0.295774670000000, -0.248118280000000, -1.042330540555556 ] - # 28 (F) - [ -1.044687920000000, 0.180611200000000, -0.303201548888889 ] - [ 0.187825060000000, -0.968204850555556, 0.245680260000000 ] - [ -0.295774670000000, 0.248118280000000, -1.042330540555556 ] - # 29 (F) - [ -1.168475450000000, -0.024915580000000, 0.099793071111111 ] - [ -0.011762270000000, -0.907226910555556, 0.011169200000000 ] - [ 0.093145990000000, 0.013271600000000, -0.878358470555555 ] - # 30 (F) - [ -1.168475450000000, 0.024915580000000, 0.099793071111111 ] - [ 0.011762270000000, -0.907226910555556, -0.011169200000000 ] - [ 0.093145990000000, -0.013271600000000, -0.878358470555555 ] - # 31 (F) - [ -1.168475450000000, -0.024915580000000, 0.099793071111111 ] - [ -0.011762270000000, -0.907226910555556, 0.011169200000000 ] - [ 0.093145990000000, 0.013271600000000, -0.878358470555555 ] - # 32 (F) - [ -1.168475450000000, 0.024915580000000, 0.099793071111111 ] - [ 0.011762270000000, -0.907226910555556, -0.011169200000000 ] - [ 0.093145990000000, -0.013271600000000, -0.878358470555555 ] - # 33 (F) - [ -0.845202860000000, -0.168654390000000, -0.250624478888889 ] - [ -0.172180930000000, -0.990832460555556, -0.262793960000000 ] - [ -0.246636640000000, -0.269662750000000, -1.233162560555556 ] - # 34 (F) - [ -0.845202860000000, 0.168654390000000, -0.250624478888889 ] - [ 0.172180930000000, -0.990832460555556, 0.262793960000000 ] - [ -0.246636640000000, 0.269662750000000, -1.233162560555556 ] - # 35 (F) - [ -0.845202860000000, -0.168654390000000, -0.250624478888889 ] - [ -0.172180930000000, -0.990832460555556, -0.262793960000000 ] - [ -0.246636640000000, -0.269662750000000, -1.233162560555556 ] - # 36 (F) - [ -0.845202860000000, 0.168654390000000, -0.250624478888889 ] - [ 0.172180930000000, -0.990832460555556, 0.262793960000000 ] - [ -0.246636640000000, 0.269662750000000, -1.233162560555556 ] dielectric_constant: - [ 1.982589450000000, 0.000000000000000, 0.013471620000000 ] - [ 0.000000000000000, 1.996992930000000, 0.000000000000000 ] - [ 0.013471760000000, 0.000000000000000, 1.999639700000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0071210211594081, 0.0070207590506484, 0.0000000000000000 ] - [ -0.0071210211594081, -0.0070207590506484, 0.0000000000000000 ] - [ -0.0001867791298041, 0.0000000000000000, 0.0099982555256739 ] - [ 0.0001867791298041, 0.0000000000000000, -0.0099982555256739 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 2 pair_distance: 7.11544586 displacements: - [ 0.0071210211594081, 0.0070207590506484, 0.0000000000000000 ] - [ -0.0071210211594081, -0.0070207590506484, 0.0000000000000000 ] - [ -0.0001867791298041, 0.0000000000000000, 0.0099982555256739 ] - [ 0.0001867791298041, 0.0000000000000000, -0.0099982555256739 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 3 pair_distance: 7.01526225 displacements: - [ 0.0071210211594081, 0.0070207590506484, 0.0000000000000000 ] - [ -0.0071210211594081, -0.0070207590506484, 0.0000000000000000 ] - [ -0.0001867791298041, 0.0000000000000000, 0.0099982555256739 ] - [ 0.0001867791298041, 0.0000000000000000, -0.0099982555256739 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 4 pair_distance: 9.99217065 displacements: - [ 0.0071210211594081, 0.0070207590506484, 0.0000000000000000 ] - [ -0.0071210211594081, -0.0070207590506484, 0.0000000000000000 ] - [ -0.0001867791298041, 0.0000000000000000, 0.0099982555256739 ] - [ 0.0001867791298041, 0.0000000000000000, -0.0099982555256739 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 5 pair_distance: 4.15860719 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0001867791298041, 0.0000000000000000, 0.0099982555256739 ] - [ 0.0001867791298041, 0.0000000000000000, -0.0099982555256739 ] displacement_ids: [ 101, 102, 103, 104, 105, 106 ] - atom: 6 pair_distance: 8.20151102 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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