# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ebb68ff9-7c50-4aad-b65f-a4d9eb516c92/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 Ho2Si2O7 / Pnma (62) / materials id 18662](https://mdr.nims.go.jp/datasets/738d1759-1e33-4fc2-87c5-96cb786e569e) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"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, 2 ]primitive_cell: lattice: - [ 13.544582260000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Si # 71 coordinates: [ 0.682923999648656, 0.750000000000000, 0.188759583018394 ] mass: 28.085500 reduced_to: 71 - symbol: Si # 72 coordinates: [ 0.682923999648656, 0.750000000000000, 0.688759583018394 ] mass: 28.085500 reduced_to: 71 - symbol: Ho # 73 coordinates: [ 0.624923757306745, 0.511481542332793, 0.418765980368473 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 74 coordinates: [ 0.624923757306745, 0.511481542332793, 0.918765980368472 ] mass: 164.930320 reduced_to: 73 - symbol: Ho # 75 coordinates: [ 0.375076242693255, 0.011481542332793, 0.081234019631528 ] mass: 164.930320 reduced_to: 75 - symbol: Ho # 76 coordinates: [ 0.375076242693255, 0.011481542332793, 0.581234019631528 ] mass: 164.930320 reduced_to: 75 - symbol: Ho # 77 coordinates: [ 0.124923757306745, 0.511481542332793, 0.331234019631527 ] mass: 164.930320 reduced_to: 77 - symbol: Ho # 78 coordinates: [ 0.124923757306745, 0.511481542332793, 0.831234019631528 ] mass: 164.930320 reduced_to: 77 - symbol: Ho # 79 coordinates: [ 0.875076242693255, 0.011481542332793, 0.168765980368473 ] mass: 164.930320 reduced_to: 79 - symbol: Ho # 80 coordinates: [ 0.875076242693255, 0.011481542332793, 0.668765980368472 ] mass: 164.930320 reduced_to: 79 - symbol: Ho # 81 coordinates: [ 0.624923757306745, 0.988518457667207, 0.418765980368473 ] mass: 164.930320 reduced_to: 81 - symbol: Ho # 82 coordinates: [ 0.624923757306745, 0.988518457667207, 0.918765980368472 ] mass: 164.930320 reduced_to: 81 - symbol: Ho # 83 coordinates: [ 0.375076242693255, 0.488518457667207, 0.081234019631528 ] mass: 164.930320 reduced_to: 83 - symbol: Ho # 84 coordinates: [ 0.375076242693255, 0.488518457667207, 0.581234019631528 ] mass: 164.930320 reduced_to: 83 - symbol: Ho # 85 coordinates: [ 0.124923757306745, 0.988518457667207, 0.331234019631527 ] mass: 164.930320 reduced_to: 85 - symbol: Ho # 86 coordinates: [ 0.124923757306745, 0.988518457667207, 0.831234019631528 ] mass: 164.930320 reduced_to: 85 - symbol: Ho # 87 coordinates: [ 0.875076242693255, 0.488518457667207, 0.168765980368473 ] mass: 164.930320 reduced_to: 87 - symbol: Ho # 88 coordinates: [ 0.875076242693255, 0.488518457667207, 0.668765980368472 ] mass: 164.930320 reduced_to: 87nac: born_effective_charge: - # 1 (O) - [ -1.489002668181818, 0.000000000000000, 0.659955640000000 ] - [ 0.000000000000000, -2.417344940000000, 0.000000000000000 ] - [ 0.560603770000000, 0.000000000000000, -2.174189790000000 ] - # 2 (O) - [ -1.489002668181818, 0.000000000000000, 0.659955640000000 ] - [ 0.000000000000000, -2.417344940000000, 0.000000000000000 ] - [ 0.560603770000000, 0.000000000000000, -2.174189790000000 ] - # 3 (O) - [ -1.489002668181818, 0.000000000000000, -0.659955640000000 ] - [ 0.000000000000000, -2.417344940000000, 0.000000000000000 ] - [ -0.560603770000000, 0.000000000000000, -2.174189790000000 ] - # 4 (O) - [ -1.489002668181818, 0.000000000000000, -0.659955640000000 ] - [ 0.000000000000000, -2.417344940000000, 0.000000000000000 ] - [ -0.560603770000000, 0.000000000000000, -2.174189790000000 ] - # 5 (O) - [ -1.922432518181819, -0.169201680000000, -0.331804190000000 ] - [ -0.005337290000000, -1.974328610000000, -0.641748390000000 ] - [ -0.186703510000000, -0.555339350000000, -2.088872360000000 ] - # 6 (O) - [ -1.922432518181819, 0.169201680000000, -0.331804190000000 ] - [ 0.005337290000000, -1.974328610000000, 0.641748390000000 ] - [ -0.186703510000000, 0.555339350000000, -2.088872360000000 ] - # 7 (O) - [ -1.922432518181819, -0.169201680000000, 0.331804190000000 ] - [ -0.005337290000000, -1.974328610000000, 0.641748390000000 ] - [ 0.186703510000000, 0.555339350000000, -2.088872360000000 ] - # 8 (O) - [ -1.922432518181819, 0.169201680000000, 0.331804190000000 ] - [ 0.005337290000000, -1.974328610000000, -0.641748390000000 ] - [ 0.186703510000000, -0.555339350000000, -2.088872360000000 ] - # 9 (O) - [ -1.922432518181819, 0.169201680000000, -0.331804190000000 ] - [ 0.005337290000000, -1.974328610000000, 0.641748390000000 ] - [ -0.186703510000000, 0.555339350000000, -2.088872360000000 ] - # 10 (O) - [ -1.922432518181819, -0.169201680000000, -0.331804190000000 ] - [ -0.005337290000000, -1.974328610000000, -0.641748390000000 ] - [ -0.186703510000000, -0.555339350000000, -2.088872360000000 ] - # 11 (O) - [ -1.922432518181819, 0.169201680000000, 0.331804190000000 ] - [ 0.005337290000000, -1.974328610000000, -0.641748390000000 ] - [ 0.186703510000000, -0.555339350000000, -2.088872360000000 ] - # 12 (O) - [ -1.922432518181819, -0.169201680000000, 0.331804190000000 ] - [ -0.005337290000000, -1.974328610000000, 0.641748390000000 ] - [ 0.186703510000000, 0.555339350000000, -2.088872360000000 ] - # 13 (O) - [ -2.726044168181819, 0.000000000000000, -0.445259400000000 ] - [ 0.000000000000000, -1.714683730000000, 0.000000000000000 ] - [ -0.554439360000000, 0.000000000000000, -1.749264090000000 ] - # 14 (O) - [ -2.726044168181819, 0.000000000000000, -0.445259400000000 ] - [ 0.000000000000000, -1.714683730000000, 0.000000000000000 ] - [ -0.554439360000000, 0.000000000000000, -1.749264090000000 ] - # 15 (O) - [ -2.726044168181819, 0.000000000000000, 0.445259400000000 ] - [ 0.000000000000000, -1.714683730000000, 0.000000000000000 ] - [ 0.554439360000000, 0.000000000000000, -1.749264090000000 ] - # 16 (O) - [ -2.726044168181819, 0.000000000000000, 0.445259400000000 ] - [ 0.000000000000000, -1.714683730000000, 0.000000000000000 ] - [ 0.554439360000000, 0.000000000000000, -1.749264090000000 ] - # 17 (O) - [ -2.337586808181818, 0.489384200000000, 0.424726810000000 ] - [ 0.489040040000000, -1.911923089999999, 0.301366000000000 ] - [ 0.523678500000000, 0.232460070000000, -1.780189270000000 ] - # 18 (O) - [ -2.337586808181818, -0.489384200000000, 0.424726810000000 ] - [ -0.489040040000000, -1.911923089999999, -0.301366000000000 ] - [ 0.523678500000000, -0.232460070000000, -1.780189270000000 ] - # 19 (O) - [ -2.337586808181818, 0.489384200000000, -0.424726810000000 ] - [ 0.489040040000000, -1.911923089999999, -0.301366000000000 ] - [ -0.523678500000000, -0.232460070000000, -1.780189270000000 ] - # 20 (O) - [ -2.337586808181818, -0.489384200000000, -0.424726810000000 ] - [ -0.489040040000000, -1.911923089999999, 0.301366000000000 ] - [ -0.523678500000000, 0.232460070000000, -1.780189270000000 ] - # 21 (O) - [ -2.337586808181818, -0.489384200000000, 0.424726810000000 ] - [ -0.489040040000000, -1.911923089999999, -0.301366000000000 ] - [ 0.523678500000000, -0.232460070000000, -1.780189270000000 ] - # 22 (O) - [ -2.337586808181818, 0.489384200000000, 0.424726810000000 ] - [ 0.489040040000000, -1.911923089999999, 0.301366000000000 ] - [ 0.523678500000000, 0.232460070000000, -1.780189270000000 ] - # 23 (O) - [ -2.337586808181818, -0.489384200000000, -0.424726810000000 ] - [ -0.489040040000000, -1.911923089999999, 0.301366000000000 ] - [ -0.523678500000000, 0.232460070000000, -1.780189270000000 ] - # 24 (O) - [ -2.337586808181818, 0.489384200000000, -0.424726810000000 ] - [ 0.489040040000000, -1.911923089999999, -0.301366000000000 ] - [ -0.523678500000000, -0.232460070000000, -1.780189270000000 ] - # 25 (O) - [ -1.253452798181819, 0.000000000000000, -0.394040800000000 ] - [ 0.000000000000000, -2.368836840000000, 0.000000000000000 ] - [ -0.448843860000000, 0.000000000000000, -2.499633970000000 ] - # 26 (O) - [ -1.253452798181819, 0.000000000000000, -0.394040800000000 ] - [ 0.000000000000000, -2.368836840000000, 0.000000000000000 ] - [ -0.448843860000000, 0.000000000000000, -2.499633970000000 ] - # 27 (O) - [ -1.253452798181819, 0.000000000000000, 0.394040800000000 ] - [ 0.000000000000000, -2.368836840000000, 0.000000000000000 ] - [ 0.448843860000000, 0.000000000000000, -2.499633970000000 ] - # 28 (O) - [ -1.253452798181819, 0.000000000000000, 0.394040800000000 ] - [ 0.000000000000000, -2.368836840000000, 0.000000000000000 ] - [ 0.448843860000000, 0.000000000000000, -2.499633970000000 ] - # 29 (Si) - [ 3.068143311818181, 0.000000000000000, -0.289588850000000 ] - [ 0.000000000000000, 3.173246900000000, 0.000000000000000 ] - [ -0.264340230000000, 0.000000000000000, 3.181472400000000 ] - # 30 (Si) - [ 3.068143311818181, 0.000000000000000, -0.289588850000000 ] - [ 0.000000000000000, 3.173246900000000, 0.000000000000000 ] - [ -0.264340230000000, 0.000000000000000, 3.181472400000000 ] - # 31 (Si) - [ 3.068143311818181, 0.000000000000000, 0.289588850000000 ] - [ 0.000000000000000, 3.173246900000000, 0.000000000000000 ] - [ 0.264340230000000, 0.000000000000000, 3.181472400000000 ] - # 32 (Si) - [ 3.068143311818181, 0.000000000000000, 0.289588850000000 ] - [ 0.000000000000000, 3.173246900000000, 0.000000000000000 ] - [ 0.264340230000000, 0.000000000000000, 3.181472400000000 ] - # 33 (Si) - [ 3.066190031818182, 0.000000000000000, -0.097420420000000 ] - [ 0.000000000000000, 3.181030810000000, 0.000000000000000 ] - [ 0.124577190000000, 0.000000000000000, 3.394970970000000 ] - # 34 (Si) - [ 3.066190031818182, 0.000000000000000, -0.097420420000000 ] - [ 0.000000000000000, 3.181030810000000, 0.000000000000000 ] - [ 0.124577190000000, 0.000000000000000, 3.394970970000000 ] - # 35 (Si) - [ 3.066190031818182, 0.000000000000000, 0.097420420000000 ] - [ 0.000000000000000, 3.181030810000000, 0.000000000000000 ] - [ -0.124577190000000, 0.000000000000000, 3.394970970000000 ] - # 36 (Si) - [ 3.066190031818182, 0.000000000000000, 0.097420420000000 ] - [ 0.000000000000000, 3.181030810000000, 0.000000000000000 ] - [ -0.124577190000000, 0.000000000000000, 3.394970970000000 ] - # 37 (Ho) - [ 3.927102471818182, 0.029763100000000, -0.134270070000000 ] - [ -0.108974730000000, 3.959545600000000, -0.187331980000000 ] - [ -0.103427260000000, 0.062033440000000, 3.792383870000001 ] - # 38 (Ho) - [ 3.927102471818182, -0.029763100000000, -0.134270070000000 ] - [ 0.108974730000000, 3.959545600000000, 0.187331980000000 ] - [ -0.103427260000000, -0.062033440000000, 3.792383870000001 ] - # 39 (Ho) - [ 3.927102471818182, 0.029763100000000, 0.134270070000000 ] - [ -0.108974730000000, 3.959545600000000, 0.187331980000000 ] - [ 0.103427260000000, -0.062033440000000, 3.792383870000001 ] - # 40 (Ho) - [ 3.927102471818182, -0.029763100000000, 0.134270070000000 ] - [ 0.108974730000000, 3.959545600000000, -0.187331980000000 ] - [ 0.103427260000000, 0.062033440000000, 3.792383870000001 ] - # 41 (Ho) - [ 3.927102471818182, -0.029763100000000, -0.134270070000000 ] - [ 0.108974730000000, 3.959545600000000, 0.187331980000000 ] - [ -0.103427260000000, -0.062033440000000, 3.792383870000001 ] - # 42 (Ho) - [ 3.927102471818182, 0.029763100000000, -0.134270070000000 ] - [ -0.108974730000000, 3.959545600000000, -0.187331980000000 ] - [ -0.103427260000000, 0.062033440000000, 3.792383870000001 ] - # 43 (Ho) - [ 3.927102471818182, -0.029763100000000, 0.134270070000000 ] - [ 0.108974730000000, 3.959545600000000, -0.187331980000000 ] - [ 0.103427260000000, 0.062033440000000, 3.792383870000001 ] - # 44 (Ho) - [ 3.927102471818182, 0.029763100000000, 0.134270070000000 ] - [ -0.108974730000000, 3.959545600000000, 0.187331980000000 ] - [ 0.103427260000000, -0.062033440000000, 3.792383870000001 ] dielectric_constant: - [ 3.350480730000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.407788400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.369801520000000 ] 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: - [ 0.0085903119529346, 0.0051192324181726, 0.0000000000000000 ] - [ -0.0085903119529346, -0.0051192324181726, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 2 pair_distance: 5.01222720 displacements: - [ 0.0085903119529346, 0.0051192324181726, 0.0000000000000000 ] - [ -0.0085903119529346, -0.0051192324181726, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 3 pair_distance: 5.99195979 displacements: - [ 0.0085903119529346, 0.0051192324181726, 0.0000000000000000 ] - [ -0.0085903119529346, -0.0051192324181726, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 4 pair_distance: 5.13925934 displacements: - [ 0.0085903119529346, 0.0051192324181726, 0.0000000000000000 ] - [ -0.0085903119529346, -0.0051192324181726, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 5 pair_distance: 6.83816064 displacements: - [ 0.0085903119529346, 0.0051192324181726, 0.0000000000000000 ] - [ -0.0085903119529346, -0.0051192324181726, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 6 pair_distance: 7.89881427 displacements: - [ 0.0085903119529346, 0.0051192324181726, 0.0000000000000000 ] - [ -0.0085903119529346, -0.0051192324181726, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 7 pair_distance: 6.20950742 displacements: - [ 0.0085903119529346, 0.0051192324181726, 0.0000000000000000 ] - [ -0.0085903119529346, -0.0051192324181726, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 8 pair_distance: 6.20950742 displacements: - [ 0.0085903119529346, 0.0051192324181726, 0.0000000000000000 ] - [ -0.0085903119529346, -0.0051192324181726, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 9 pair_distance: 3.17774615 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 81, 82, 83, 84, 85, 86 ] - atom: 10 pair_distance: 2.74109176 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 87, 88, 89, 90, 91, 92 ] - atom: 11 pair_distance: 3.41494791 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96, 97, 98 ] - atom: 12 pair_distance: 5.46600235 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 99, 100, 101, 102, 103, 104 ] - atom: 13 pair_distance: 6.97345375 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 105, 106, 107, 108, 109, 110 ] - atom: 14 pair_distance: 6.45925291 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 111, 112, 113, 114, 115, 116 ] - atom: 15 pair_distance: 5.42704642 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 117, 118, 119, 120, 121, 122 ] - atom: 16 pair_distance: 7.21046238 displacements: - 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