# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/fa7b0b8b-099c-46a4-860a-b32044c39681/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 RbEr3F10 / P6_3mc (186) / materials id 555932](https://mdr.nims.go.jp/datasets/f8f49239-2bf2-4578-8800-1d5ad6d2fca7) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: F # 48 coordinates: [ 0.815970607631794, 0.631941215263588, 0.576933737411133 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.666666666666667, 0.333333333333333, 0.469459459496691 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.339918603395776, 0.004823978329238, 0.882624063572132 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.995176021670762, 0.660081396604224, 0.882624063572132 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.368058784736412, 0.184029392368206, 0.576933737411133 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.666666666666667, 0.333333333333333, 0.800566937128121 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.889808327657763, 0.110191672342237, 0.221753762549233 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.631941215263588, 0.815970607631794, 0.076933737411133 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.479593529511086, 0.959187059022171, 0.187236429617174 ] mass: 18.998403 reduced_to: 56nac: born_effective_charge: - # 1 (Rb) - [ 1.286379369464285, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.286379369464286, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.288009051071429 ] - # 2 (Rb) - [ 1.352583739464285, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.352583739464286, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.151791051071429 ] - # 3 (Rb) - [ 1.286379369464285, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.286379369464286, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.288009051071429 ] - # 4 (Rb) - [ 1.352583739464285, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.352583739464286, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.151791051071429 ] - # 5 (Er) - [ 3.638265120623261, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.801079234971978, 0.112380136466124 ] - [ -0.000000000000000, 0.097929818898394, 3.780467101071429 ] - # 6 (Er) - [ 3.638265120623261, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.801079234971978, -0.112380136466124 ] - [ -0.000000000000000, -0.097929818898394, 3.780467101071429 ] - # 7 (Er) - [ 3.760375706384797, -0.070500579560327, -0.097324053060426 ] - [ -0.070500579560326, 3.678968649210441, 0.056190068233062 ] - [ -0.084809710954019, 0.048964909449197, 3.780467101071429 ] - # 8 (Er) - [ 3.769851786256104, -0.039217602669982, 0.171796519652573 ] - [ -0.039217602669981, 3.724567199339134, -0.099186766867254 ] - [ -0.091922569537454, 0.053071520267051, 3.727962371071429 ] - # 9 (Er) - [ 3.760375706384797, 0.070500579560327, 0.097324053060426 ] - [ 0.070500579560326, 3.678968649210441, 0.056190068233062 ] - [ 0.084809710954019, 0.048964909449197, 3.780467101071429 ] - # 10 (Er) - [ 3.769851786256104, -0.039217602669982, -0.171796519652573 ] - [ -0.039217602669981, 3.724567199339134, 0.099186766867254 ] - [ 0.091922569537454, -0.053071520267051, 3.727962371071429 ] - # 11 (Er) - [ 3.769851786256104, 0.039217602669982, 0.171796519652573 ] - [ 0.039217602669981, 3.724567199339134, 0.099186766867254 ] - [ -0.091922569537454, -0.053071520267051, 3.727962371071429 ] - # 12 (Er) - [ 3.701924905880648, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.792494079714590, 0.198373533734507 ] - [ -0.000000000000000, -0.106143040534102, 3.727962371071429 ] - # 13 (Er) - [ 3.760375706384797, 0.070500579560327, -0.097324053060426 ] - [ 0.070500579560326, 3.678968649210441, -0.056190068233062 ] - [ -0.084809710954019, -0.048964909449197, 3.780467101071429 ] - # 14 (Er) - [ 3.760375706384797, -0.070500579560327, 0.097324053060426 ] - [ -0.070500579560326, 3.678968649210441, -0.056190068233062 ] - [ 0.084809710954019, -0.048964909449197, 3.780467101071429 ] - # 15 (Er) - [ 3.769851786256104, 0.039217602669982, -0.171796519652573 ] - [ 0.039217602669981, 3.724567199339134, -0.099186766867254 ] - [ 0.091922569537454, 0.053071520267051, 3.727962371071429 ] - # 16 (Er) - [ 3.701924905880648, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.792494079714590, -0.198373533734507 ] - [ -0.000000000000000, 0.106143040534102, 3.727962371071429 ] - # 17 (F) - [ -1.120612352162862, -0.561273009931552, -0.006199162862431 ] - [ -0.561273009931550, -1.768714598908566, 0.003579088347375 ] - [ -0.011270002135820, 0.006506738766884, -0.816545488928571 ] - # 18 (F) - [ -2.210583036483461, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.815554257921301, -0.001816379293943 ] - [ -0.000000000000000, 0.020725082439037, -0.786465468928571 ] - # 19 (F) - [ -0.841582599330832, 0.018759919206115, 0.033074169174917 ] - [ 0.029632479206115, -1.187531828407263, -0.592125004940756 ] - [ 0.070857730441962, -0.566584234870732, -1.665343958928571 ] - # 20 (F) - [ -1.121999044325681, -0.132266030796859, 0.529332381082141 ] - [ -0.143138590796859, -0.907115383412415, 0.267419431755835 ] - [ 0.526105206002803, 0.221927522818117, -1.665343958928571 ] - # 21 (F) - [ -1.092426087742163, 0.175943890934930, 0.169587061666744 ] - [ 0.175943890934929, -1.295588593329265, 0.097911135704372 ] - [ 0.144075761022170, 0.083182179409850, -1.405590308928571 ] - # 22 (F) - [ -1.120612352162862, -0.561273009931552, 0.006199162862431 ] - [ -0.561273009931550, -1.768714598908566, -0.003579088347375 ] - [ 0.011270002135820, -0.006506738766884, -0.816545488928571 ] - # 23 (F) - [ -1.422663430535715, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.422663430535714, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.832739028928571 ] - # 24 (F) - [ -0.841582599330832, -0.018759919206115, 0.033074169174917 ] - [ -0.029632479206115, -1.187531828407263, 0.592125004940756 ] - [ 0.070857730441962, 0.566584234870732, -1.665343958928571 ] - # 25 (F) - [ -1.446762780535715, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.446762780535714, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.927792308928571 ] - # 26 (F) - [ -1.080089997950632, 0.167334790002974, 0.496258211907224 ] - [ 0.156462230002974, -0.949024429787463, -0.324705573184921 ] - [ 0.455247475560841, -0.344656712052616, -1.665343958928571 ] - # 27 (F) - [ -1.121999044325681, 0.132266030796859, 0.529332381082141 ] - [ 0.143138590796859, -0.907115383412414, -0.267419431755836 ] - [ 0.526105206002803, -0.221927522818117, -1.665343958928571 ] - # 28 (F) - [ -1.397169846122818, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.990844834948611, -0.195822271408744 ] - [ -0.000000000000000, -0.166364358819700, -1.405590308928571 ] - # 29 (F) - [ -2.092765722281420, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.796561228790009, -0.007158176694750 ] - [ -0.000000000000000, -0.013013477533767, -0.816545488928571 ] - # 30 (F) - [ -0.841582599330832, -0.018759919206115, -0.033074169174917 ] - [ -0.029632479206115, -1.187531828407263, -0.592125004940756 ] - [ -0.070857730441962, -0.566584234870732, -1.665343958928571 ] - # 31 (F) - [ -1.096040221662346, -0.196010169064632, -0.095101939428895 ] - [ -0.196010169064631, -1.322373269409082, 0.054907130329728 ] - [ -0.129029331377970, 0.074495119204429, -1.395563208928571 ] - # 32 (F) - [ -2.092765722281420, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.796561228790009, 0.007158176694750 ] - [ -0.000000000000000, 0.013013477533767, -0.816545488928571 ] - # 33 (F) - [ -1.164311452561841, 0.604065180622605, 0.001573030611463 ] - [ 0.604065180622602, -1.861825841842920, 0.000908189646972 ] - [ -0.017948447887732, -0.010362541219518, -0.786465468928571 ] - # 34 (F) - [ -1.080089997950632, -0.167334790002974, 0.496258211907224 ] - [ -0.156462230002974, -0.949024429787463, 0.324705573184921 ] - [ 0.455247475560841, 0.344656712052616, -1.665343958928571 ] - # 35 (F) - [ -1.120612352162862, 0.561273009931552, -0.006199162862431 ] - [ 0.561273009931550, -1.768714598908566, -0.003579088347375 ] - [ -0.011270002135820, -0.006506738766884, -0.816545488928571 ] - # 36 (F) - [ -1.164311452561841, -0.604065180622605, -0.001573030611463 ] - [ -0.604065180622602, -1.861825841842920, 0.000908189646972 ] - [ 0.017948447887732, -0.010362541219518, -0.786465468928571 ] - # 37 (F) - [ -1.096040221662346, -0.196010169064632, 0.095101939428895 ] - [ -0.196010169064631, -1.322373269409082, -0.054907130329728 ] - [ 0.129029331377970, -0.074495119204429, -1.395563208928571 ] - # 38 (F) - [ -2.210583036483461, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.815554257921301, 0.001816379293943 ] - [ -0.000000000000000, -0.020725082439037, -0.786465468928571 ] - # 39 (F) - [ -1.092426087742163, -0.175943890934930, -0.169587061666744 ] - [ -0.175943890934929, -1.295588593329265, 0.097911135704372 ] - [ -0.144075761022170, 0.083182179409850, -1.405590308928571 ] - # 40 (F) - [ -1.164311452561841, 0.604065180622605, -0.001573030611463 ] - [ 0.604065180622602, -1.861825841842920, -0.000908189646972 ] - [ 0.017948447887732, 0.010362541219518, -0.786465468928571 ] - # 41 (F) - [ -1.435539793282453, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.982873697788976, 0.109814260659456 ] - [ -0.000000000000000, 0.148990238408857, -1.395563208928571 ] - # 42 (F) - [ -1.121999044325681, -0.132266030796859, -0.529332381082141 ] - [ -0.143138590796859, -0.907115383412415, -0.267419431755835 ] - [ -0.526105206002803, -0.221927522818117, -1.665343958928571 ] - # 43 (F) - [ -1.120612352162862, 0.561273009931552, 0.006199162862431 ] - [ 0.561273009931550, -1.768714598908566, 0.003579088347375 ] - [ 0.011270002135820, 0.006506738766884, -0.816545488928571 ] - # 44 (F) - [ -0.841582599330832, 0.018759919206115, -0.033074169174917 ] - [ 0.029632479206115, -1.187531828407263, 0.592125004940756 ] - [ -0.070857730441962, 0.566584234870732, -1.665343958928571 ] - # 45 (F) - [ -1.092426087742163, -0.175943890934930, 0.169587061666744 ] - [ -0.175943890934929, -1.295588593329265, -0.097911135704372 ] - [ 0.144075761022170, -0.083182179409850, -1.405590308928571 ] - # 46 (F) - [ -1.092426087742163, 0.175943890934930, -0.169587061666744 ] - [ 0.175943890934929, -1.295588593329265, -0.097911135704372 ] - [ -0.144075761022170, -0.083182179409850, -1.405590308928571 ] - # 47 (F) - [ -1.080089997950632, -0.167334790002974, -0.496258211907224 ] - [ -0.156462230002974, -0.949024429787463, -0.324705573184921 ] - [ -0.455247475560841, -0.344656712052616, -1.665343958928571 ] - # 48 (F) - [ -1.435539793282453, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.982873697788976, -0.109814260659456 ] - [ -0.000000000000000, -0.148990238408857, -1.395563208928571 ] - # 49 (F) - [ -1.446762780535715, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.446762780535714, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.927792308928571 ] - # 50 (F) - [ -1.080089997950632, 0.167334790002974, -0.496258211907224 ] - [ 0.156462230002974, -0.949024429787463, 0.324705573184921 ] - [ -0.455247475560841, 0.344656712052616, -1.665343958928571 ] - # 51 (F) - [ -1.121999044325681, 0.132266030796859, -0.529332381082141 ] - [ 0.143138590796859, -0.907115383412414, 0.267419431755836 ] - [ -0.526105206002803, 0.221927522818117, -1.665343958928571 ] - # 52 (F) - [ -1.096040221662346, 0.196010169064632, 0.095101939428895 ] - [ 0.196010169064631, -1.322373269409082, 0.054907130329728 ] - [ 0.129029331377970, 0.074495119204429, -1.395563208928571 ] - # 53 (F) - [ -1.422663430535715, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.422663430535714, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.832739028928571 ] - # 54 (F) - [ -1.164311452561841, -0.604065180622605, 0.001573030611463 ] - [ -0.604065180622602, -1.861825841842920, -0.000908189646972 ] - [ -0.017948447887732, 0.010362541219518, -0.786465468928571 ] - # 55 (F) - [ -1.096040221662346, 0.196010169064632, -0.095101939428895 ] - [ 0.196010169064631, -1.322373269409082, -0.054907130329728 ] - [ -0.129029331377970, -0.074495119204429, -1.395563208928571 ] - # 56 (F) - [ -1.397169846122818, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.990844834948611, 0.195822271408744 ] - [ -0.000000000000000, 0.166364358819700, -1.405590308928571 ] dielectric_constant: - [ 2.531456899999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.531456899999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.527476720000000 ] 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: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 47, 48, 49, 50, 51, 52 ] - atom: 2 pair_distance: 5.61920477 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56, 57, 58 ] - atom: 3 pair_distance: 8.07529573 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 59, 60, 61, 62, 63, 64 ] - atom: 4 pair_distance: 5.80304941 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 65, 66, 67, 68, 69, 70 ] - atom: 5 pair_distance: 4.03531259 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 71, 72, 73, 74, 75, 76 ] - atom: 6 pair_distance: 4.04242266 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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