# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a11a6130-509f-44db-8125-ce04e0694399/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 CaZr(PO4)2 / Pnma (62) / materials id 554495](https://mdr.nims.go.jp/datasets/df2ac116-a42a-4fdb-a0b5-b0722714d06e) ## 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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 64 coordinates: [ 0.836198298705559, 0.750000000000000, 0.248515076957085 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.007607238347681, 0.075434439871810, 0.880290241897833 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.507607238347681, 0.075434439871810, 0.880290241897833 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.413801701294441, 0.250000000000000, 0.748515076957085 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.913801701294441, 0.250000000000000, 0.748515076957085 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.349109271233604, 0.750000000000000, 0.967633399859613 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.849109271233604, 0.750000000000000, 0.967633399859613 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.400890728766396, 0.250000000000000, 0.467633399859613 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.900890728766396, 0.250000000000000, 0.467633399859613 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.492392761652319, 0.575434439871810, 0.119709758102167 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.992392761652319, 0.575434439871810, 0.119709758102167 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.242392761652319, 0.575434439871810, 0.380290241897833 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.742392761652319, 0.575434439871810, 0.380290241897833 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.257607238347681, 0.424565560128190, 0.619709758102167 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.757607238347681, 0.424565560128190, 0.619709758102167 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.157011674337633, 0.250000000000000, 0.201501656938736 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.657011674337633, 0.250000000000000, 0.201501656938736 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.342988325662367, 0.750000000000000, 0.798498343061264 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.842988325662367, 0.750000000000000, 0.798498343061264 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.492392761652319, 0.924565560128190, 0.119709758102167 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.992392761652319, 0.924565560128190, 0.119709758102167 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.163801701294441, 0.250000000000000, 0.751484923042915 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.663801701294441, 0.250000000000000, 0.751484923042915 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.305219088023053, 0.431611596083753, 0.113530840738165 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.805219088023053, 0.431611596083753, 0.113530840738165 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.242392761652319, 0.924565560128190, 0.380290241897833 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.742392761652319, 0.924565560128190, 0.380290241897833 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.407011674337633, 0.250000000000000, 0.298498343061264 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.907011674337633, 0.250000000000000, 0.298498343061264 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.150890728766396, 0.250000000000000, 0.032366600140387 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.650890728766396, 0.250000000000000, 0.032366600140387 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.055219088023054, 0.431611596083753, 0.386469159261835 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.555219088023054, 0.431611596083753, 0.386469159261835 ] mass: 15.999400 reduced_to: 95nac: born_effective_charge: - # 1 (Ca) - [ 2.613823798333333, -0.000000000000000, -0.034203910000000 ] - [ 0.000000000000000, 2.756389180833333, 0.000000000000000 ] - [ 0.159006120000000, 0.000000000000000, 2.162743190000000 ] - # 2 (Ca) - [ 2.613823798333333, -0.000000000000000, 0.034203910000000 ] - [ 0.000000000000000, 2.756389180833333, 0.000000000000000 ] - [ -0.159006120000000, 0.000000000000000, 2.162743190000000 ] - # 3 (Ca) - [ 2.613823798333333, -0.000000000000000, 0.034203910000000 ] - [ 0.000000000000000, 2.756389180833333, 0.000000000000000 ] - [ -0.159006120000000, 0.000000000000000, 2.162743190000000 ] - # 4 (Ca) - [ 2.613823798333333, -0.000000000000000, -0.034203910000000 ] - [ 0.000000000000000, 2.756389180833333, 0.000000000000000 ] - [ 0.159006120000000, 0.000000000000000, 2.162743190000000 ] - # 5 (Zr) - [ 5.471277708333334, -0.000000000000000, -0.320632300000000 ] - [ 0.000000000000000, 5.031935580833333, 0.000000000000000 ] - [ 0.016548550000000, 0.000000000000000, 5.612347229999999 ] - # 6 (Zr) - [ 5.471277708333334, -0.000000000000000, -0.320632300000000 ] - [ 0.000000000000000, 5.031935580833333, 0.000000000000000 ] - [ 0.016548550000000, 0.000000000000000, 5.612347229999999 ] - # 7 (Zr) - [ 5.471277708333334, -0.000000000000000, 0.320632300000000 ] - [ 0.000000000000000, 5.031935580833333, 0.000000000000000 ] - [ -0.016548550000000, 0.000000000000000, 5.612347229999999 ] - # 8 (Zr) - [ 5.471277708333334, -0.000000000000000, 0.320632300000000 ] - [ 0.000000000000000, 5.031935580833333, 0.000000000000000 ] - [ -0.016548550000000, 0.000000000000000, 5.612347229999999 ] - # 9 (P) - [ 4.845613508333333, -0.000000000000000, -0.143059070000000 ] - [ 0.000000000000000, 2.678415450833333, 0.000000000000000 ] - [ 0.193813860000000, 0.000000000000000, 3.954759590000001 ] - # 10 (P) - [ 4.845613508333333, -0.000000000000000, -0.143059070000000 ] - [ 0.000000000000000, 2.678415450833333, 0.000000000000000 ] - [ 0.193813860000000, 0.000000000000000, 3.954759590000001 ] - # 11 (P) - [ 3.535536368333333, -0.000000000000000, 0.215883270000000 ] - [ 0.000000000000000, 4.113149770833333, 0.000000000000000 ] - [ -0.745681000000000, 0.000000000000000, 4.013775040000000 ] - # 12 (P) - [ 4.845613508333333, -0.000000000000000, 0.143059070000000 ] - [ 0.000000000000000, 2.678415450833333, 0.000000000000000 ] - [ -0.193813860000000, 0.000000000000000, 3.954759590000001 ] - # 13 (P) - [ 3.535536368333333, -0.000000000000000, -0.215883270000000 ] - [ 0.000000000000000, 4.113149770833333, 0.000000000000000 ] - [ 0.745681000000000, 0.000000000000000, 4.013775040000000 ] - # 14 (P) - [ 4.845613508333333, -0.000000000000000, 0.143059070000000 ] - [ 0.000000000000000, 2.678415450833333, 0.000000000000000 ] - [ -0.193813860000000, 0.000000000000000, 3.954759590000001 ] - # 15 (P) - [ 3.535536368333333, -0.000000000000000, 0.215883270000000 ] - [ 0.000000000000000, 4.113149770833333, 0.000000000000000 ] - [ -0.745681000000000, 0.000000000000000, 4.013775040000000 ] - # 16 (P) - [ 3.535536368333333, -0.000000000000000, -0.215883270000000 ] - [ 0.000000000000000, 4.113149770833333, 0.000000000000000 ] - [ 0.745681000000000, 0.000000000000000, 4.013775040000000 ] - # 17 (O) - [ -1.662807061666667, 0.572119500000000, -0.017925390000000 ] - [ 0.890798210000000, -3.227653979166667, -0.106159530000000 ] - [ -0.240538980000000, 0.157834750000000, -1.075358760000000 ] - # 18 (O) - [ -3.773165191666667, -0.000000000000000, -0.525747170000000 ] - [ 0.000000000000000, -0.944987349166667, 0.000000000000000 ] - [ -0.547143290000000, 0.000000000000000, -1.309717460000000 ] - # 19 (O) - [ -3.773165191666667, -0.000000000000000, 0.525747170000000 ] - [ 0.000000000000000, -0.944987349166667, 0.000000000000000 ] - [ 0.547143290000000, 0.000000000000000, -1.309717460000000 ] - # 20 (O) - [ -1.662807061666667, 0.572119500000000, 0.017925390000000 ] - [ 0.890798210000000, -3.227653979166667, 0.106159530000000 ] - [ 0.240538980000000, -0.157834750000000, -1.075358760000000 ] - # 21 (O) - [ -1.662807061666667, 0.572119500000000, -0.017925390000000 ] - [ 0.890798210000000, -3.227653979166667, -0.106159530000000 ] - [ -0.240538980000000, 0.157834750000000, -1.075358760000000 ] - # 22 (O) - [ -1.662807061666667, -0.572119500000000, -0.017925390000000 ] - [ -0.890798210000000, -3.227653979166667, 0.106159530000000 ] - [ -0.240538980000000, -0.157834750000000, -1.075358760000000 ] - # 23 (O) - [ -1.280752961666667, -0.000000000000000, -0.294146570000000 ] - [ 0.000000000000000, -0.940671189166667, 0.000000000000000 ] - [ -0.215603780000000, 0.000000000000000, -3.918457419999999 ] - # 24 (O) - [ -1.662807061666667, 0.572119500000000, 0.017925390000000 ] - [ 0.890798210000000, -3.227653979166667, 0.106159530000000 ] - [ 0.240538980000000, -0.157834750000000, -1.075358760000000 ] - # 25 (O) - [ -2.396674811666667, 0.042807200000000, 0.243233800000000 ] - [ 0.170523580000000, -1.990669879166667, -0.028373960000000 ] - [ 0.325792480000000, -0.191843740000000, -1.127765440000000 ] - # 26 (O) - [ -1.662807061666667, -0.572119500000000, 0.017925390000000 ] - [ -0.890798210000000, -3.227653979166667, -0.106159530000000 ] - [ 0.240538980000000, 0.157834750000000, -1.075358760000000 ] - # 27 (O) - [ -3.773165191666667, -0.000000000000000, -0.525747170000000 ] - [ 0.000000000000000, -0.944987349166667, 0.000000000000000 ] - [ -0.547143290000000, 0.000000000000000, -1.309717460000000 ] - # 28 (O) - [ -1.494126351666667, -0.000000000000000, 0.418591050000000 ] - [ 0.000000000000000, -1.074794029166667, 0.000000000000000 ] - [ 0.538127140000000, 0.000000000000000, -3.862246530000000 ] - # 29 (O) - [ -1.799243131666667, -0.000000000000000, -0.407585180000000 ] - [ 0.000000000000000, -1.182789699166667, 0.000000000000000 ] - [ -0.259250580000000, 0.000000000000000, -2.246955240000000 ] - # 30 (O) - [ -3.773165191666667, -0.000000000000000, 0.525747170000000 ] - [ 0.000000000000000, -0.944987349166667, 0.000000000000000 ] - [ 0.547143290000000, 0.000000000000000, -1.309717460000000 ] - # 31 (O) - [ -2.396674811666667, -0.042807200000000, -0.243233800000000 ] - [ -0.170523580000000, -1.990669879166667, -0.028373960000000 ] - [ -0.325792480000000, -0.191843740000000, -1.127765440000000 ] - # 32 (O) - [ -1.280752961666667, -0.000000000000000, 0.294146570000000 ] - [ 0.000000000000000, -0.940671189166667, 0.000000000000000 ] - [ 0.215603780000000, 0.000000000000000, -3.918457419999999 ] - # 33 (O) - [ -2.396674811666667, 0.042807200000000, -0.243233800000000 ] - [ 0.170523580000000, -1.990669879166667, 0.028373960000000 ] - [ -0.325792480000000, 0.191843740000000, -1.127765440000000 ] - # 34 (O) - [ -1.280752961666667, -0.000000000000000, -0.294146570000000 ] - [ 0.000000000000000, -0.940671189166667, 0.000000000000000 ] - [ -0.215603780000000, 0.000000000000000, -3.918457419999999 ] - # 35 (O) - [ -1.494126351666667, -0.000000000000000, -0.418591050000000 ] - [ 0.000000000000000, -1.074794029166667, 0.000000000000000 ] - [ -0.538127140000000, 0.000000000000000, -3.862246530000000 ] - # 36 (O) - [ -1.494126351666667, -0.000000000000000, 0.418591050000000 ] - [ 0.000000000000000, -1.074794029166667, 0.000000000000000 ] - [ 0.538127140000000, 0.000000000000000, -3.862246530000000 ] - # 37 (O) - [ -2.396674811666667, -0.042807200000000, -0.243233800000000 ] - [ -0.170523580000000, -1.990669879166667, -0.028373960000000 ] - [ -0.325792480000000, -0.191843740000000, -1.127765440000000 ] - # 38 (O) - [ -2.396674811666667, -0.042807200000000, 0.243233800000000 ] - [ -0.170523580000000, -1.990669879166667, 0.028373960000000 ] - [ 0.325792480000000, 0.191843740000000, -1.127765440000000 ] - # 39 (O) - [ -2.396674811666667, -0.042807200000000, 0.243233800000000 ] - [ -0.170523580000000, -1.990669879166667, 0.028373960000000 ] - [ 0.325792480000000, 0.191843740000000, -1.127765440000000 ] - # 40 (O) - [ -1.799243131666667, -0.000000000000000, 0.407585180000000 ] - [ 0.000000000000000, -1.182789699166667, 0.000000000000000 ] - [ 0.259250580000000, 0.000000000000000, -2.246955240000000 ] - # 41 (O) - [ -1.799243131666667, -0.000000000000000, 0.407585180000000 ] - [ 0.000000000000000, -1.182789699166667, 0.000000000000000 ] - [ 0.259250580000000, 0.000000000000000, -2.246955240000000 ] - # 42 (O) - [ -2.396674811666667, 0.042807200000000, -0.243233800000000 ] - [ 0.170523580000000, -1.990669879166667, 0.028373960000000 ] - [ -0.325792480000000, 0.191843740000000, -1.127765440000000 ] - # 43 (O) - [ -1.280752961666667, -0.000000000000000, 0.294146570000000 ] - [ 0.000000000000000, -0.940671189166667, 0.000000000000000 ] - [ 0.215603780000000, 0.000000000000000, -3.918457419999999 ] - # 44 (O) - [ -1.662807061666667, -0.572119500000000, -0.017925390000000 ] - [ -0.890798210000000, -3.227653979166667, 0.106159530000000 ] - [ -0.240538980000000, -0.157834750000000, -1.075358760000000 ] - # 45 (O) - [ -2.396674811666667, 0.042807200000000, 0.243233800000000 ] - [ 0.170523580000000, -1.990669879166667, -0.028373960000000 ] - [ 0.325792480000000, -0.191843740000000, -1.127765440000000 ] - # 46 (O) - [ -1.799243131666667, -0.000000000000000, -0.407585180000000 ] - [ 0.000000000000000, -1.182789699166667, 0.000000000000000 ] - [ -0.259250580000000, 0.000000000000000, -2.246955240000000 ] - # 47 (O) - [ -1.494126351666667, -0.000000000000000, -0.418591050000000 ] - [ 0.000000000000000, -1.074794029166667, 0.000000000000000 ] - [ -0.538127140000000, 0.000000000000000, -3.862246530000000 ] - # 48 (O) - [ -1.662807061666667, -0.572119500000000, 0.017925390000000 ] - [ -0.890798210000000, -3.227653979166667, -0.106159530000000 ] - [ 0.240538980000000, 0.157834750000000, -1.075358760000000 ] dielectric_constant: - [ 3.388122450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.154368340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.241067090000000 ] 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: - [ 0.0088045827445773, 0.0047412364098293, 0.0000000000000000 ] - [ -0.0088045827445773, -0.0047412364098293, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 2 pair_distance: 6.23017500 displacements: - [ 0.0088045827445773, 0.0047412364098293, 0.0000000000000000 ] - [ -0.0088045827445773, -0.0047412364098293, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 3 pair_distance: 4.25618571 displacements: - [ 0.0088045827445773, 0.0047412364098293, 0.0000000000000000 ] - [ -0.0088045827445773, -0.0047412364098293, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 4 pair_distance: 4.25618571 displacements: - [ 0.0088045827445773, 0.0047412364098293, 0.0000000000000000 ] - [ -0.0088045827445773, -0.0047412364098293, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 5 pair_distance: 8.40514974 displacements: - [ 0.0088045827445773, 0.0047412364098293, 0.0000000000000000 ] - [ -0.0088045827445773, -0.0047412364098293, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 6 pair_distance: 8.91035184 displacements: - [ 0.0088045827445773, 0.0047412364098293, 0.0000000000000000 ] - [ -0.0088045827445773, -0.0047412364098293, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 7 pair_distance: 5.59233686 displacements: - [ 0.0088045827445773, 0.0047412364098293, 0.0000000000000000 ] - [ -0.0088045827445773, -0.0047412364098293, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 8 pair_distance: 7.83208045 displacements: - [ 0.0088045827445773, 0.0047412364098293, 0.0000000000000000 ] - 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