# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f7f250f5-0e75-416c-a65c-c03a183443b8/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 K2NaAl3F12 / P2_1/m (11) / materials id 560176](https://mdr.nims.go.jp/datasets/472a7ec2-b30b-4811-a569-a2681769f863) ## 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: [ 0.290275039192808, 0.720406942900599, 0.175379277266831 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.790275039192808, 0.720406942900599, 0.175379277266831 ] mass: 18.998403 reduced_to: 93 - symbol: F # 97 coordinates: [ 0.290275039192808, 0.029593057099401, 0.175379277266831 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.790275039192808, 0.029593057099401, 0.175379277266831 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.290275039192808, 0.529593057099401, 0.175379277266831 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.790275039192808, 0.529593057099401, 0.175379277266831 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.264880492736794, 0.125000000000000, 0.941857640794792 ] mass: 18.998403 reduced_to: 101 - symbol: F # 102 coordinates: [ 0.764880492736794, 0.125000000000000, 0.941857640794792 ] mass: 18.998403 reduced_to: 101 - symbol: F # 103 coordinates: [ 0.264880492736794, 0.625000000000000, 0.941857640794792 ] mass: 18.998403 reduced_to: 101 - symbol: F # 104 coordinates: [ 0.764880492736794, 0.625000000000000, 0.941857640794792 ] mass: 18.998403 reduced_to: 101 - symbol: F # 105 coordinates: [ 0.107561313393759, 0.469027383831174, 0.603016053965963 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.607561313393759, 0.469027383831174, 0.603016053965963 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.107561313393759, 0.969027383831174, 0.603016053965963 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.607561313393759, 0.969027383831174, 0.603016053965963 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.052504897631803, 0.375000000000000, 0.821352649073164 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.552504897631803, 0.375000000000000, 0.821352649073164 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.052504897631803, 0.875000000000000, 0.821352649073164 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.552504897631803, 0.875000000000000, 0.821352649073164 ] mass: 18.998403 reduced_to: 109 - symbol: F # 113 coordinates: [ 0.447495102368198, 0.125000000000000, 0.178647350926836 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.947495102368197, 0.125000000000000, 0.178647350926836 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.447495102368198, 0.625000000000000, 0.178647350926836 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.947495102368197, 0.625000000000000, 0.178647350926836 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.065308294459611, 0.270452943761261, 0.346319364480711 ] mass: 18.998403 reduced_to: 117 - symbol: F # 118 coordinates: [ 0.565308294459611, 0.270452943761261, 0.346319364480711 ] mass: 18.998403 reduced_to: 117 - symbol: F # 119 coordinates: [ 0.065308294459611, 0.770452943761261, 0.346319364480711 ] mass: 18.998403 reduced_to: 117 - symbol: F # 120 coordinates: [ 0.565308294459611, 0.770452943761261, 0.346319364480711 ] mass: 18.998403 reduced_to: 117 - symbol: F # 121 coordinates: [ 0.238020695057383, 0.125000000000000, 0.379440078491443 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.738020695057383, 0.125000000000000, 0.379440078491443 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.238020695057383, 0.625000000000000, 0.379440078491443 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.738020695057383, 0.625000000000000, 0.379440078491443 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.434691705540389, 0.229547056238739, 0.653680635519288 ] mass: 18.998403 reduced_to: 125 - symbol: F # 126 coordinates: [ 0.934691705540389, 0.229547056238739, 0.653680635519288 ] mass: 18.998403 reduced_to: 125 - symbol: F # 127 coordinates: [ 0.434691705540389, 0.729547056238739, 0.653680635519288 ] mass: 18.998403 reduced_to: 125 - symbol: F # 128 coordinates: [ 0.934691705540389, 0.729547056238739, 0.653680635519288 ] mass: 18.998403 reduced_to: 125 - symbol: F # 129 coordinates: [ 0.392438686606241, 0.219027383831175, 0.396983946034037 ] mass: 18.998403 reduced_to: 129 - symbol: F # 130 coordinates: [ 0.892438686606241, 0.219027383831175, 0.396983946034037 ] mass: 18.998403 reduced_to: 129 - symbol: F # 131 coordinates: [ 0.392438686606241, 0.719027383831174, 0.396983946034037 ] mass: 18.998403 reduced_to: 129 - symbol: F # 132 coordinates: [ 0.892438686606241, 0.719027383831174, 0.396983946034037 ] mass: 18.998403 reduced_to: 129 - symbol: F # 133 coordinates: [ 0.209724960807192, 0.470406942900599, 0.824620722733169 ] mass: 18.998403 reduced_to: 133 - symbol: F # 134 coordinates: [ 0.709724960807192, 0.470406942900599, 0.824620722733169 ] mass: 18.998403 reduced_to: 133 - symbol: F # 135 coordinates: [ 0.209724960807192, 0.970406942900599, 0.824620722733169 ] mass: 18.998403 reduced_to: 133 - symbol: F # 136 coordinates: [ 0.709724960807192, 0.970406942900599, 0.824620722733169 ] mass: 18.998403 reduced_to: 133 - symbol: F # 137 coordinates: [ 0.040012369820023, 0.125000000000000, 0.496855264027944 ] mass: 18.998403 reduced_to: 137 - symbol: F # 138 coordinates: [ 0.540012369820023, 0.125000000000000, 0.496855264027944 ] mass: 18.998403 reduced_to: 137 - symbol: F # 139 coordinates: [ 0.040012369820023, 0.625000000000000, 0.496855264027944 ] mass: 18.998403 reduced_to: 137 - symbol: F # 140 coordinates: [ 0.540012369820023, 0.625000000000000, 0.496855264027944 ] mass: 18.998403 reduced_to: 137 - symbol: F # 141 coordinates: [ 0.130399517594767, 0.227052430289912, 0.049924304825525 ] mass: 18.998403 reduced_to: 141 - symbol: F # 142 coordinates: [ 0.630399517594767, 0.227052430289912, 0.049924304825525 ] mass: 18.998403 reduced_to: 141 - symbol: F # 143 coordinates: [ 0.130399517594767, 0.727052430289912, 0.049924304825525 ] mass: 18.998403 reduced_to: 141 - symbol: F # 144 coordinates: [ 0.630399517594767, 0.727052430289912, 0.049924304825525 ] mass: 18.998403 reduced_to: 141nac: born_effective_charge: - # 1 (K) - [ 1.185745190555556, 0.000000000000000, -0.017269548888889 ] - [ -0.000000000000000, 1.172118130555556, -0.000000000000000 ] - [ -0.015823458888889, -0.000000000000000, 1.236646869444445 ] - # 2 (K) - [ 1.191206340555556, 0.000000000000000, 0.037935561111111 ] - [ -0.000000000000000, 1.179413820555556, -0.000000000000000 ] - [ 0.040463841111111, -0.000000000000000, 1.221910119444445 ] - # 3 (K) - [ 1.185745190555556, 0.000000000000000, -0.017269548888889 ] - [ -0.000000000000000, 1.172118130555556, -0.000000000000000 ] - [ -0.015823458888889, -0.000000000000000, 1.236646869444445 ] - # 4 (K) - [ 1.191206340555556, 0.000000000000000, 0.037935561111111 ] - [ -0.000000000000000, 1.179413820555556, -0.000000000000000 ] - [ 0.040463841111111, -0.000000000000000, 1.221910119444445 ] - # 5 (Na) - [ 1.100121960555556, 0.000000000000000, -0.054097518888889 ] - [ -0.000000000000000, 1.028717680555556, -0.000000000000000 ] - [ -0.060025198888889, -0.000000000000000, 1.078656269444445 ] - # 6 (Na) - [ 1.100121960555556, 0.000000000000000, -0.054097518888889 ] - [ -0.000000000000000, 1.028717680555556, -0.000000000000000 ] - [ -0.060025198888889, -0.000000000000000, 1.078656269444445 ] - # 7 (Al) - [ 2.633987710555556, 0.036598810000000, 0.076352321111111 ] - [ 0.113465140000000, 2.964015780555556, 0.125337850000000 ] - [ 0.057342751111111, 0.122211670000000, 2.778736359444444 ] - # 8 (Al) - [ 2.730462770555556, 0.000000000000000, 0.257278261111111 ] - [ -0.000000000000000, 2.703101220555556, -0.000000000000000 ] - [ 0.199100841111111, -0.000000000000000, 2.896145779444444 ] - # 9 (Al) - [ 2.730462770555556, 0.000000000000000, 0.257278261111111 ] - [ -0.000000000000000, 2.703101220555556, -0.000000000000000 ] - [ 0.199100841111111, -0.000000000000000, 2.896145779444444 ] - # 10 (Al) - [ 2.704151300555556, 0.141019260000000, 0.036842731111111 ] - [ 0.136184900000000, 2.989096510555556, 0.134434460000000 ] - [ 0.112764711111111, 0.121264690000000, 2.688317299444444 ] - # 11 (Al) - [ 2.633987710555556, -0.036598810000000, 0.076352321111111 ] - [ -0.113465140000000, 2.964015780555556, -0.125337850000000 ] - [ 0.057342751111111, -0.122211670000000, 2.778736359444444 ] - # 12 (Al) - [ 2.704151300555556, -0.141019260000000, 0.036842731111111 ] - [ -0.136184900000000, 2.989096510555556, -0.134434460000000 ] - [ 0.112764711111111, -0.121264690000000, 2.688317299444444 ] - # 13 (F) - [ -1.059221859444444, -0.203241920000000, -0.301274928888889 ] - [ -0.206102650000000, -0.950167609444444, -0.242574600000000 ] - [ -0.297230628888889, -0.245291980000000, -1.000479680555555 ] - # 14 (F) - [ -0.930642699444444, 0.078060510000000, 0.160990021111111 ] - [ 0.086790710000000, -0.898512379444444, -0.037898950000000 ] - [ 0.144080591111111, -0.029469730000000, -1.069767920555555 ] - # 15 (F) - [ -1.154777309444444, -0.039147010000000, 0.075262741111111 ] - [ -0.030676690000000, -0.905427009444444, 0.030929800000000 ] - [ 0.079198081111111, 0.031626570000000, -0.845980140555555 ] - # 16 (F) - [ -0.930642699444444, 0.078060510000000, 0.160990021111111 ] - [ 0.086790710000000, -0.898512379444444, -0.037898950000000 ] - [ 0.144080591111111, -0.029469730000000, -1.069767920555555 ] - # 17 (F) - [ -1.059221859444444, 0.203241920000000, -0.301274928888889 ] - [ 0.206102650000000, -0.950167609444444, 0.242574600000000 ] - [ -0.297230628888889, 0.245291980000000, -1.000479680555555 ] - # 18 (F) - [ -0.711579029444444, 0.000000000000000, 0.036402651111111 ] - [ -0.000000000000000, -1.514566789444444, -0.000000000000000 ] - [ 0.031927151111111, -0.000000000000000, -0.824119900555555 ] - # 19 (F) - [ -0.819628839444444, 0.173488670000000, -0.231363918888889 ] - [ 0.174865190000000, -0.974394039444444, 0.271110860000000 ] - [ -0.228267538888889, 0.273412320000000, -1.237649990555555 ] - # 20 (F) - [ -0.758618829444444, 0.000000000000000, 0.015379611111111 ] - [ -0.000000000000000, -1.522131359444444, -0.000000000000000 ] - [ 0.004374101111111, -0.000000000000000, -0.719107860555555 ] - # 21 (F) - [ -1.154777309444444, 0.039147010000000, 0.075262741111111 ] - [ 0.030676690000000, -0.905427009444444, -0.030929800000000 ] - [ 0.079198081111111, -0.031626570000000, -0.845980140555555 ] - # 22 (F) - [ -1.073595899444444, 0.000000000000000, 0.083188731111111 ] - [ -0.000000000000000, -0.782920919444444, -0.000000000000000 ] - [ 0.110707931111111, -0.000000000000000, -1.042410150555555 ] - # 23 (F) - [ -1.154777309444444, 0.039147010000000, 0.075262741111111 ] - [ 0.030676690000000, -0.905427009444444, -0.030929800000000 ] - [ 0.079198081111111, -0.031626570000000, -0.845980140555555 ] - # 24 (F) - [ -0.819628839444444, 0.173488670000000, -0.231363918888889 ] - [ 0.174865190000000, -0.974394039444444, 0.271110860000000 ] - [ -0.228267538888889, 0.273412320000000, -1.237649990555555 ] - # 25 (F) - [ -0.819628839444444, -0.173488670000000, -0.231363918888889 ] - [ -0.174865190000000, -0.974394039444444, -0.271110860000000 ] - [ -0.228267538888889, -0.273412320000000, -1.237649990555555 ] - # 26 (F) - [ -0.711579029444444, 0.000000000000000, 0.036402651111111 ] - [ -0.000000000000000, -1.514566789444444, -0.000000000000000 ] - [ 0.031927151111111, -0.000000000000000, -0.824119900555555 ] - # 27 (F) - [ -1.059221859444444, 0.203241920000000, -0.301274928888889 ] - [ 0.206102650000000, -0.950167609444444, 0.242574600000000 ] - [ -0.297230628888889, 0.245291980000000, -1.000479680555555 ] - # 28 (F) - [ -1.073340099444444, 0.000000000000000, 0.120759371111111 ] - [ -0.000000000000000, -0.759841999444444, -0.000000000000000 ] - [ 0.123606321111111, -0.000000000000000, -1.007019320555555 ] - # 29 (F) - [ -1.073340099444444, 0.000000000000000, 0.120759371111111 ] - [ -0.000000000000000, -0.759841999444444, -0.000000000000000 ] - [ 0.123606321111111, -0.000000000000000, -1.007019320555555 ] - # 30 (F) - [ -0.930642699444444, -0.078060510000000, 0.160990021111111 ] - [ -0.086790710000000, -0.898512379444444, 0.037898950000000 ] - [ 0.144080591111111, 0.029469730000000, -1.069767920555555 ] - # 31 (F) - [ -1.073595899444444, 0.000000000000000, 0.083188731111111 ] - [ -0.000000000000000, -0.782920919444444, -0.000000000000000 ] - [ 0.110707931111111, -0.000000000000000, -1.042410150555555 ] - # 32 (F) - [ -0.930642699444444, -0.078060510000000, 0.160990021111111 ] - [ -0.086790710000000, -0.898512379444444, 0.037898950000000 ] - [ 0.144080591111111, 0.029469730000000, -1.069767920555555 ] - # 33 (F) - [ -1.059221859444444, -0.203241920000000, -0.301274928888889 ] - [ -0.206102650000000, -0.950167609444444, -0.242574600000000 ] - [ -0.297230628888889, -0.245291980000000, -1.000479680555555 ] - # 34 (F) - [ -0.819628839444444, -0.173488670000000, -0.231363918888889 ] - [ -0.174865190000000, -0.974394039444444, -0.271110860000000 ] - [ -0.228267538888889, -0.273412320000000, -1.237649990555555 ] - # 35 (F) - [ -0.758618829444444, 0.000000000000000, 0.015379611111111 ] - [ -0.000000000000000, -1.522131359444444, -0.000000000000000 ] - [ 0.004374101111111, -0.000000000000000, -0.719107860555555 ] - # 36 (F) - [ -1.154777309444444, -0.039147010000000, 0.075262741111111 ] - [ -0.030676690000000, -0.905427009444444, 0.030929800000000 ] - [ 0.079198081111111, 0.031626570000000, -0.845980140555555 ] dielectric_constant: - [ 1.925049410000000, 0.000000000000000, 0.013410280000000 ] - [ 0.000000000000000, 1.941937790000000, 0.000000000000000 ] - [ 0.013410950000000, 0.000000000000000, 1.943003860000000 ] 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: - [ 0.0070544022473672, 0.0070876941900974, 0.0000000000000000 ] - [ -0.0070544022473672, -0.0070876941900974, 0.0000000000000000 ] - [ -0.0000252771510977, 0.0000000000000000, 0.0099999680532306 ] - [ 0.0000252771510977, 0.0000000000000000, -0.0099999680532306 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 2 pair_distance: 6.96821097 displacements: - [ 0.0070544022473672, 0.0070876941900974, 0.0000000000000000 ] - [ -0.0070544022473672, -0.0070876941900974, 0.0000000000000000 ] - [ -0.0000252771510977, 0.0000000000000000, 0.0099999680532306 ] - [ 0.0000252771510977, 0.0000000000000000, -0.0099999680532306 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 3 pair_distance: 7.00109615 displacements: - [ 0.0070544022473672, 0.0070876941900974, 0.0000000000000000 ] - [ -0.0070544022473672, -0.0070876941900974, 0.0000000000000000 ] - [ -0.0000252771510977, 0.0000000000000000, 0.0099999680532306 ] - [ 0.0000252771510977, 0.0000000000000000, -0.0099999680532306 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 4 pair_distance: 9.87781916 displacements: - [ 0.0070544022473672, 0.0070876941900974, 0.0000000000000000 ] - [ -0.0070544022473672, -0.0070876941900974, 0.0000000000000000 ] - [ -0.0000252771510977, 0.0000000000000000, 0.0099999680532306 ] - [ 0.0000252771510977, 0.0000000000000000, -0.0099999680532306 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 5 pair_distance: 3.94386472 displacements: - [ 0.0070544022473672, 0.0070876941900974, 0.0000000000000000 ] - [ -0.0070544022473672, -0.0070876941900974, 0.0000000000000000 ] - [ -0.0000252771510977, 0.0000000000000000, 0.0099999680532306 ] - [ 0.0000252771510977, 0.0000000000000000, -0.0099999680532306 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 6 pair_distance: 4.59454271 displacements: - [ 0.0070544022473672, 0.0070876941900974, 0.0000000000000000 ] - [ -0.0070544022473672, -0.0070876941900974, 0.0000000000000000 ] - [ -0.0000252771510977, 0.0000000000000000, 0.0099999680532306 ] - [ 0.0000252771510977, 0.0000000000000000, -0.0099999680532306 ] displacement_ids: [ 105, 106, 107, 108 ] - 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