# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/799fe42f-2cad-435d-b50f-019796bae4cd/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 SmSeClO3 / Pnma (62) / materials id 554063](https://mdr.nims.go.jp/datasets/0c95136f-1ed3-4259-95c0-51244f31953b) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.229013239999999, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 93 coordinates: [ 0.375802269620462, 0.125000000000000, 0.316064109076750 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.875802269620462, 0.125000000000000, 0.316064109076750 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.375802269620462, 0.625000000000000, 0.316064109076750 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.875802269620462, 0.625000000000000, 0.316064109076750 ] mass: 15.999400 reduced_to: 93nac: born_effective_charge: - # 1 (Sm) - [ 3.867225170000001, -0.000000000000000, -0.243850910000000 ] - [ -0.000000000000000, 4.306323659999999, 0.000000000000000 ] - [ -0.031244990000000, 0.000000000000000, 4.546506188333333 ] - # 2 (Sm) - [ 3.867225170000001, -0.000000000000000, 0.243850910000000 ] - [ -0.000000000000000, 4.306323659999999, 0.000000000000000 ] - [ 0.031244990000000, 0.000000000000000, 4.546506188333333 ] - # 3 (Sm) - [ 3.867225170000001, -0.000000000000000, -0.243850910000000 ] - [ -0.000000000000000, 4.306323659999999, 0.000000000000000 ] - 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# 9 (Cl) - [ -1.516648750000000, -0.000000000000000, -0.550677980000000 ] - [ -0.000000000000000, -0.753077280000001, 0.000000000000000 ] - [ -0.605825220000000, 0.000000000000000, -1.718879561666666 ] - # 10 (Cl) - [ -1.516648750000000, -0.000000000000000, 0.550677980000000 ] - [ -0.000000000000000, -0.753077280000001, 0.000000000000000 ] - [ 0.605825220000000, 0.000000000000000, -1.718879561666666 ] - # 11 (Cl) - [ -1.516648750000000, -0.000000000000000, -0.550677980000000 ] - [ -0.000000000000000, -0.753077280000001, 0.000000000000000 ] - [ -0.605825220000000, 0.000000000000000, -1.718879561666666 ] - # 12 (Cl) - [ -1.516648750000000, -0.000000000000000, 0.550677980000000 ] - [ -0.000000000000000, -0.753077280000001, 0.000000000000000 ] - [ 0.605825220000000, 0.000000000000000, -1.718879561666666 ] - # 13 (O) - [ -1.749109870000000, -0.243052040000000, -0.415901660000000 ] - [ -0.801702040000000, -2.897335650000000, -0.347384440000000 ] - [ -0.871708480000000, -0.569281380000000, -1.289509371666667 ] - # 14 (O) - [ -1.749109870000000, -0.243052040000000, -0.415901660000000 ] - [ -0.801702040000000, -2.897335650000000, -0.347384440000000 ] - [ -0.871708480000000, -0.569281380000000, -1.289509371666667 ] - # 15 (O) - [ -1.110559620000000, -0.000000000000000, -0.988821650000000 ] - [ -0.000000000000000, -0.776384530000001, 0.000000000000000 ] - [ -0.080623780000000, 0.000000000000000, -3.862676801666666 ] - # 16 (O) - [ -1.110559620000000, -0.000000000000000, -0.988821650000000 ] - [ -0.000000000000000, -0.776384530000001, 0.000000000000000 ] - [ -0.080623780000000, 0.000000000000000, -3.862676801666666 ] - # 17 (O) - [ -1.749109870000000, -0.243052040000000, 0.415901660000000 ] - [ -0.801702040000000, -2.897335650000000, 0.347384440000000 ] - [ 0.871708480000000, 0.569281380000000, -1.289509371666667 ] - # 18 (O) - [ -1.749109870000000, 0.243052040000000, -0.415901660000000 ] - [ 0.801702040000000, -2.897335650000000, 0.347384440000000 ] - [ -0.871708480000000, 0.569281380000000, -1.289509371666667 ] - # 19 (O) - [ -1.749109870000000, 0.243052040000000, 0.415901660000000 ] - [ 0.801702040000000, -2.897335650000000, -0.347384440000000 ] - [ 0.871708480000000, -0.569281380000000, -1.289509371666667 ] - # 20 (O) - [ -1.110559620000000, -0.000000000000000, 0.988821650000000 ] - [ -0.000000000000000, -0.776384530000001, 0.000000000000000 ] - [ 0.080623780000000, 0.000000000000000, -3.862676801666666 ] - # 21 (O) - [ -1.749109870000000, 0.243052040000000, 0.415901660000000 ] - [ 0.801702040000000, -2.897335650000000, -0.347384440000000 ] - [ 0.871708480000000, -0.569281380000000, -1.289509371666667 ] - # 22 (O) - [ -1.749109870000000, 0.243052040000000, -0.415901660000000 ] - [ 0.801702040000000, -2.897335650000000, 0.347384440000000 ] - [ -0.871708480000000, 0.569281380000000, -1.289509371666667 ] - # 23 (O) - [ -1.749109870000000, -0.243052040000000, 0.415901660000000 ] - [ -0.801702040000000, -2.897335650000000, 0.347384440000000 ] - [ 0.871708480000000, 0.569281380000000, -1.289509371666667 ] - # 24 (O) - [ -1.110559620000000, -0.000000000000000, 0.988821650000000 ] - [ -0.000000000000000, -0.776384530000001, 0.000000000000000 ] - [ 0.080623780000000, 0.000000000000000, -3.862676801666666 ] dielectric_constant: - [ 3.267465090000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.438466060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.747249459999999 ] 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: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34 ] - atom: 2 pair_distance: 7.22901324 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - 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[ -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: [ 47, 48, 49, 50, 51, 52 ] - atom: 6 pair_distance: 7.70109045 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: [ 53, 54, 55, 56, 57, 58 ] - atom: 9 pair_distance: 3.93411362 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 14 pair_distance: 5.22020700 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 15 pair_distance: 8.80251532 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 16 pair_distance: 8.80251532 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 17 pair_distance: 5.13706803 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: 18 pair_distance: 6.77509088 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: 21 pair_distance: 3.28037085 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 99, 100, 101, 102 ] - atom: 22 pair_distance: 4.58649072 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106 ] - atom: 23 pair_distance: 7.80990062 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 24 pair_distance: 8.44213314 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 111, 112, 113, 114 ] - atom: 25 pair_distance: 3.87901019 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 26 pair_distance: 6.91324554 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 31 pair_distance: 8.00799434 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 135, 136, 137, 138 ] - atom: 32 pair_distance: 10.30104565 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142 ] - atom: 33 pair_distance: 5.71402394 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: [ 143, 144, 145, 146, 147, 148 ] - atom: 34 pair_distance: 5.15126783 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: [ 149, 150, 151, 152, 153, 154 ] - atom: 37 pair_distance: 2.77028102 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 155, 156, 157, 158 ] - atom: 38 pair_distance: 6.60124375 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 159, 160, 161, 162 ] - atom: 39 pair_distance: 7.60974190 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 163, 164, 165, 166 ] - atom: 40 pair_distance: 9.68556317 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 167, 168, 169, 170 ] - atom: 41 pair_distance: 2.77453336 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 171, 172, 173, 174 ] - atom: 42 pair_distance: 4.90455968 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 175, 176, 177, 178 ] - atom: 43 pair_distance: 7.61129097 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 179, 180, 181, 182 ] - atom: 44 pair_distance: 8.61907306 displacements: - [ 0.0071405768972637, 0.0070008686299818, 0.0000000000000000 ] - [ -0.0071405768972637, -0.0070008686299818, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 183, 184, 185, 186 ] - atom: 45 pair_distance: 4.81897786 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: [ 187, 188, 189, 190, 191, 192 ] - atom: 46 pair_distance: 8.32866559 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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