# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/4da33b43-0a07-44c2-a195-1f05a3cf49f7/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 Tb(BO2)3 / Pbcn (60) / materials id 559434](https://mdr.nims.go.jp/datasets/6053086b-108a-4782-b6b6-fb3ce884b409) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.269538299999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.047711700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.758789590000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.990703760000001, 0.250000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.009296239999999, 0.750000000000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.500000000000000, 0.509296239999999, 0.750000000000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.490703760000001, 0.250000000000000 ] mass: 158.925350 - symbol: B # 5 coordinates: [ 0.184779509999996, 0.380805299999998, 0.493782139999997 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.512331839999995, 0.750000000000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.012331839999995, 0.750000000000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.315220490000004, 0.119194700000002, 0.993782139999997 ] mass: 10.811000 - symbol: B # 9 coordinates: [ 0.684779509999996, 0.119194700000002, 0.506217860000003 ] mass: 10.811000 - 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symbol: O # 32 coordinates: [ 0.840405900000003, 0.060188709999999, 0.493289290000001 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.116768520000000, 0.337240129999997, 0.331254710000004 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.840405900000003, 0.939811290000001, 0.993289290000001 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.659594099999997, 0.560188709999999, 0.493289290000001 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.616768520000000, 0.162759870000003, 0.668745289999996 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.919238960000004, 0.642589969999992, 0.366330050000003 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.080761039999996, 0.357410030000008, 0.633669949999997 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.419238960000004, 0.142589969999992, 0.133669949999997 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.159594099999997, 0.060188709999999, 0.006710709999999 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 8.269538299999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.095423400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.758789590000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.495351880000001, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.995351880000001, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.000000000000000, 0.004648119999999, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.000000000000000, 0.504648119999999, 0.750000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.500000000000000, 0.254648119999999, 0.750000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.500000000000000, 0.754648119999999, 0.750000000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.500000000000000, 0.245351880000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - 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symbol: O # 53 coordinates: [ 0.080761039999996, 0.321294984999996, 0.133669949999997 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.080761039999996, 0.821294984999996, 0.133669949999997 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.580761039999996, 0.428705015000004, 0.866330050000003 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.580761039999996, 0.928705015000004, 0.866330050000003 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.340405900000003, 0.219905645000001, 0.506710709999999 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.340405900000003, 0.719905645000001, 0.506710709999999 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.340405900000003, 0.280094355000000, 0.006710709999999 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.340405900000003, 0.780094354999999, 0.006710709999999 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.159594099999997, 0.469905645000000, 0.506710709999999 ] mass: 15.999400 reduced_to: 61 - 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symbol: O # 71 coordinates: [ 0.616768520000000, 0.081379935000001, 0.668745289999996 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.616768520000000, 0.581379935000002, 0.668745289999996 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.919238960000004, 0.321294984999996, 0.366330050000003 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.919238960000004, 0.821294984999996, 0.366330050000003 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.080761039999996, 0.178705015000004, 0.633669949999997 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.080761039999996, 0.678705015000004, 0.633669949999997 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.419238960000004, 0.071294984999996, 0.133669949999997 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.419238960000004, 0.571294984999996, 0.133669949999997 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.159594099999997, 0.030094355000000, 0.006710709999999 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.159594099999997, 0.530094354999999, 0.006710709999999 ] mass: 15.999400 reduced_to: 79nac: born_effective_charge: - # 1 (Tb) - [ 3.537565728000000, 0.000000000000000, -0.110391590000000 ] - [ -0.000000000000000, 4.037418300000000, -0.000000000000000 ] - [ 0.007670120000000, -0.000000000000000, 4.221846298999999 ] - # 2 (Tb) - [ 3.537565728000000, 0.000000000000000, -0.110391590000000 ] - [ -0.000000000000000, 4.037418300000000, -0.000000000000000 ] - [ 0.007670120000000, -0.000000000000000, 4.221846298999999 ] - # 3 (Tb) - [ 3.537565728000000, 0.000000000000000, 0.110391590000000 ] - [ -0.000000000000000, 4.037418300000000, -0.000000000000000 ] - [ -0.007670120000000, -0.000000000000000, 4.221846298999999 ] - # 4 (Tb) - [ 3.537565728000000, 0.000000000000000, 0.110391590000000 ] - [ -0.000000000000000, 4.037418300000000, -0.000000000000000 ] - [ -0.007670120000000, -0.000000000000000, 4.221846298999999 ] - # 5 (B) - [ 3.042006328000000, 0.547315240000000, 0.023289200000000 ] - [ 0.589621390000000, 1.238511660000000, 0.113443250000000 ] - [ -0.061222330000000, 0.119629640000000, 2.697764519000000 ] - # 6 (B) - [ 2.438615128000000, 0.000000000000000, -0.130877300000000 ] - [ -0.000000000000000, 2.733513540000000, -0.000000000000000 ] - [ 0.179359780000000, -0.000000000000000, 2.644177189000000 ] - # 7 (B) - [ 2.438615128000000, 0.000000000000000, 0.130877300000000 ] - [ -0.000000000000000, 2.733513540000000, -0.000000000000000 ] - [ -0.179359780000000, -0.000000000000000, 2.644177189000000 ] - # 8 (B) - [ 3.042006328000000, 0.547315240000000, -0.023289200000000 ] - [ 0.589621390000000, 1.238511660000000, -0.113443250000000 ] - [ 0.061222330000000, -0.119629640000000, 2.697764519000000 ] - # 9 (B) - [ 3.042006328000000, -0.547315240000000, -0.023289200000000 ] - [ -0.589621390000000, 1.238511660000000, 0.113443250000000 ] - [ 0.061222330000000, 0.119629640000000, 2.697764519000000 ] - # 10 (B) - [ 3.042006328000000, -0.547315240000000, 0.023289200000000 ] - [ -0.589621390000000, 1.238511660000000, -0.113443250000000 ] - [ -0.061222330000000, -0.119629640000000, 2.697764519000000 ] - # 11 (B) - [ 3.042006328000000, -0.547315240000000, -0.023289200000000 ] - [ -0.589621390000000, 1.238511660000000, 0.113443250000000 ] - [ 0.061222330000000, 0.119629640000000, 2.697764519000000 ] - # 12 (B) - [ 3.042006328000000, 0.547315240000000, -0.023289200000000 ] - [ 0.589621390000000, 1.238511660000000, -0.113443250000000 ] - [ 0.061222330000000, -0.119629640000000, 2.697764519000000 ] - # 13 (B) - [ 2.438615128000000, 0.000000000000000, -0.130877300000000 ] - [ -0.000000000000000, 2.733513540000000, -0.000000000000000 ] - [ 0.179359780000000, -0.000000000000000, 2.644177189000000 ] - # 14 (B) - [ 2.438615128000000, 0.000000000000000, 0.130877300000000 ] - [ -0.000000000000000, 2.733513540000000, -0.000000000000000 ] - [ -0.179359780000000, -0.000000000000000, 2.644177189000000 ] - # 15 (B) - [ 3.042006328000000, -0.547315240000000, 0.023289200000000 ] - [ -0.589621390000000, 1.238511660000000, -0.113443250000000 ] - [ -0.061222330000000, -0.119629640000000, 2.697764519000000 ] - # 16 (B) - [ 3.042006328000000, 0.547315240000000, 0.023289200000000 ] - [ 0.589621390000000, 1.238511660000000, 0.113443250000000 ] - [ -0.061222330000000, 0.119629640000000, 2.697764519000000 ] - # 17 (O) - [ -2.548729502000000, 0.457462120000000, -0.150215990000000 ] - [ 0.460683270000000, -1.228898430000000, 0.061666210000000 ] - [ -0.085218440000000, 0.046232160000000, -1.929053551000000 ] - # 18 (O) - [ -1.716130002000000, 0.045656020000000, 0.835541830000000 ] - [ -0.069125390000000, -1.698922550000000, 0.096073030000000 ] - [ 0.794115610000000, 0.082558670000000, -2.154471071000001 ] - # 19 (O) - [ -1.716130002000000, 0.045656020000000, -0.835541830000000 ] - [ -0.069125390000000, -1.698922550000000, -0.096073030000000 ] - [ -0.794115610000000, -0.082558670000000, -2.154471071000001 ] - # 20 (O) - [ -1.765237252000000, -0.013947370000000, -0.686429840000000 ] - [ -0.068338880000000, -1.696156600000000, 0.008076070000000 ] - [ -0.778525950000000, 0.083732200000000, -2.047251641000000 ] - # 21 (O) - [ -1.716130002000000, 0.045656020000000, -0.835541830000000 ] - [ -0.069125390000000, -1.698922550000000, -0.096073030000000 ] - [ -0.794115610000000, -0.082558670000000, -2.154471071000001 ] - # 22 (O) - [ -1.765237252000000, 0.013947370000000, 0.686429840000000 ] - [ 0.068338880000000, -1.696156600000000, 0.008076070000000 ] - [ 0.778525950000000, 0.083732200000000, -2.047251641000000 ] - # 23 (O) - [ -1.765237252000000, 0.013947370000000, -0.686429840000000 ] - [ 0.068338880000000, -1.696156600000000, -0.008076070000000 ] - [ -0.778525950000000, -0.083732200000000, -2.047251641000000 ] - # 24 (O) - [ -1.765237252000000, -0.013947370000000, -0.686429840000000 ] - [ -0.068338880000000, -1.696156600000000, 0.008076070000000 ] - [ -0.778525950000000, 0.083732200000000, -2.047251641000000 ] - # 25 (O) - [ -1.765237252000000, 0.013947370000000, 0.686429840000000 ] - [ 0.068338880000000, -1.696156600000000, 0.008076070000000 ] - [ 0.778525950000000, 0.083732200000000, -2.047251641000000 ] - # 26 (O) - [ -1.765237252000000, -0.013947370000000, 0.686429840000000 ] - [ -0.068338880000000, -1.696156600000000, -0.008076070000000 ] - [ 0.778525950000000, -0.083732200000000, -2.047251641000000 ] - # 27 (O) - [ -1.716130002000000, 0.045656020000000, 0.835541830000000 ] - [ -0.069125390000000, -1.698922550000000, 0.096073030000000 ] - [ 0.794115610000000, 0.082558670000000, -2.154471071000001 ] - # 28 (O) - [ -1.716130002000000, -0.045656020000000, -0.835541830000000 ] - [ 0.069125390000000, -1.698922550000000, 0.096073030000000 ] - [ -0.794115610000000, 0.082558670000000, -2.154471071000001 ] - # 29 (O) - [ -2.548729502000000, -0.457462120000000, -0.150215990000000 ] - [ -0.460683270000000, -1.228898430000000, -0.061666210000000 ] - [ -0.085218440000000, -0.046232160000000, -1.929053551000000 ] - # 30 (O) - [ -2.548729502000000, 0.457462120000000, -0.150215990000000 ] - [ 0.460683270000000, -1.228898430000000, 0.061666210000000 ] - [ -0.085218440000000, 0.046232160000000, -1.929053551000000 ] - # 31 (O) - [ -2.548729502000000, 0.457462120000000, 0.150215990000000 ] - [ 0.460683270000000, -1.228898430000000, -0.061666210000000 ] - [ 0.085218440000000, -0.046232160000000, -1.929053551000000 ] - # 32 (O) - [ -2.548729502000000, 0.457462120000000, 0.150215990000000 ] - [ 0.460683270000000, -1.228898430000000, -0.061666210000000 ] - [ 0.085218440000000, -0.046232160000000, -1.929053551000000 ] - # 33 (O) - [ -1.765237252000000, 0.013947370000000, -0.686429840000000 ] - [ 0.068338880000000, -1.696156600000000, -0.008076070000000 ] - [ -0.778525950000000, -0.083732200000000, -2.047251641000000 ] - # 34 (O) - [ -2.548729502000000, -0.457462120000000, 0.150215990000000 ] - [ -0.460683270000000, -1.228898430000000, 0.061666210000000 ] - [ 0.085218440000000, 0.046232160000000, -1.929053551000000 ] - # 35 (O) - [ -2.548729502000000, -0.457462120000000, -0.150215990000000 ] - [ -0.460683270000000, -1.228898430000000, -0.061666210000000 ] - [ -0.085218440000000, -0.046232160000000, -1.929053551000000 ] - # 36 (O) - [ -1.765237252000000, -0.013947370000000, 0.686429840000000 ] - [ -0.068338880000000, -1.696156600000000, -0.008076070000000 ] - [ 0.778525950000000, -0.083732200000000, -2.047251641000000 ] - # 37 (O) - [ -1.716130002000000, -0.045656020000000, 0.835541830000000 ] - [ 0.069125390000000, -1.698922550000000, -0.096073030000000 ] - [ 0.794115610000000, -0.082558670000000, -2.154471071000001 ] - # 38 (O) - [ -1.716130002000000, -0.045656020000000, 0.835541830000000 ] - [ 0.069125390000000, -1.698922550000000, -0.096073030000000 ] - [ 0.794115610000000, -0.082558670000000, -2.154471071000001 ] - # 39 (O) - [ -1.716130002000000, -0.045656020000000, -0.835541830000000 ] - [ 0.069125390000000, -1.698922550000000, 0.096073030000000 ] - [ -0.794115610000000, 0.082558670000000, -2.154471071000001 ] - # 40 (O) - [ -2.548729502000000, -0.457462120000000, 0.150215990000000 ] - [ -0.460683270000000, -1.228898430000000, 0.061666210000000 ] - [ 0.085218440000000, 0.046232160000000, -1.929053551000000 ] dielectric_constant: - [ 3.346498040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.229209650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.385071800000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0224017726788594, -0.0127781673051345, -0.0153257633143246 ] - [ -0.0055747980897563, -0.0242648351590622, -0.0167373654128117 ] - [ -0.0095609021792256, 0.0000447432746206, 0.0284356668210657 ] - [ 0.0265191978324091, -0.0140255849798086, -0.0001229320939177 ] - [ -0.0264257356165612, 0.0140344526632225, -0.0021713211571241 ] - [ -0.0207888091711316, -0.0074677367379253, 0.0202992197204552 ] - [ -0.0004522917674009, -0.0283906213537183, -0.0096833904861331 ] - [ -0.0160412050846783, -0.0237218516422219, 0.0089416717729799 ] - [ 0.0121762103911196, 0.0047099342477364, -0.0270103021066628 ] - [ -0.0170721684803105, -0.0168822275860635, 0.0179869801554416 ] - 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[ -0.4213317500000000, 0.0203923500000000, -0.2681933100000000 ] - [ -0.1004944100000000, 0.0065143400000000, -0.2808336600000000 ] - # 99 - [ 0.0176104200000000, -0.5184211400000001, 0.1466223300000000 ] - [ -0.0997068900000000, 0.0518707100000000, -0.3033356300000000 ] - [ 0.0068020400000000, 0.1800075800000000, -0.0195040500000000 ] - [ -0.0785627000000000, -0.0943874900000000, 0.3957533700000000 ] - [ 0.3360798600000000, 0.3935098700000000, -0.3171851300000000 ] - [ -0.1564487600000000, -0.5149949500000000, 0.3783355400000000 ] - [ 0.2118408300000000, -0.0866593300000000, 0.0176884900000000 ] - [ -0.2458105000000000, -0.5870364600000000, -0.3682932500000000 ] - [ -0.3068536500000000, 0.2299595700000000, 1.6795464499999999 ] - [ 1.9873733899999999, 0.0887691300000000, 0.0028307100000000 ] - [ 0.1618031800000000, -0.8946720800000000, 0.2698684800000000 ] - [ 0.3471464500000000, 0.0220043200000000, 0.3455340800000000 ] - [ 0.9801492900000000, -0.1943887200000000, -0.5051594899999999 ] - 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