# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/3d2dbe93-8cf2-4786-9b95-a047f0220561/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 BaCO3 / Pnma (62) / materials id 5504](https://mdr.nims.go.jp/datasets/0082d7a5-bfdf-453f-8af7-00a6a0f3f1bd) ## Fulltext phonopy: version: "2.24.2" 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: - [ 6.382584499999999, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 10 coordinates: [ 0.910956679999999, 0.750000000000000, 0.098852390000005 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.589043320000001, 0.250000000000000, 0.598852390000005 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.410956679999999, 0.750000000000000, 0.401147609999995 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.082026970000005, 0.038570569999991, 0.683155560000002 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.917973029999995, 0.538570569999991, 0.316844439999998 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.582026970000005, 0.461429430000009, 0.816844439999998 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.417973029999995, 0.961429430000009, 0.183155560000002 ] mass: 15.999400 - symbol: Ba # 17 coordinates: [ 0.254094559999998, 0.750000000000000, 0.916352500000003 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.745905440000002, 0.250000000000000, 0.083647499999997 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.754094559999998, 0.750000000000000, 0.583647499999997 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.245905440000002, 0.250000000000000, 0.416352500000003 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.156676343258754, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.188120739653124, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112000734061771 ] # c*unit_cell: lattice: - [ 6.382584499999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.315734999999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.928512909999998 ] # c points: - symbol: C # 1 coordinates: [ 0.418347890000000, 0.750000000000000, 0.255907469999996 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.581652110000000, 0.250000000000000, 0.744092530000004 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.918347890000000, 0.750000000000000, 0.244092530000004 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.081652110000000, 0.250000000000000, 0.755907469999996 ] mass: 12.010700 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.917973029999995, 0.961429430000009, 0.316844439999998 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.082026970000005, 0.461429430000009, 0.683155560000002 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.417973029999995, 0.538570569999991, 0.183155560000002 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.582026970000005, 0.038570569999991, 0.816844439999998 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.089043320000001, 0.250000000000000, 0.901147609999995 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.910956679999999, 0.750000000000000, 0.098852390000005 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.589043320000001, 0.250000000000000, 0.598852390000005 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.410956679999999, 0.750000000000000, 0.401147609999995 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.082026970000005, 0.038570569999991, 0.683155560000002 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.917973029999995, 0.538570569999991, 0.316844439999998 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.582026970000005, 0.461429430000009, 0.816844439999998 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.417973029999995, 0.961429430000009, 0.183155560000002 ] mass: 15.999400 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.254094559999998, 0.750000000000000, 0.916352500000003 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.745905440000002, 0.250000000000000, 0.083647499999997 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.754094559999998, 0.750000000000000, 0.583647499999997 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.245905440000002, 0.250000000000000, 0.416352500000003 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 12.765168999999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.631469999999998, 0.000000000000000 ] # b - 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symbol: O # 18 coordinates: [ 0.958986514999997, 0.480714715000005, 0.316844439999998 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.458986514999997, 0.980714715000005, 0.316844439999998 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.958986514999997, 0.980714715000005, 0.316844439999998 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.041013485000003, 0.230714715000005, 0.683155560000002 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.541013485000002, 0.230714715000005, 0.683155560000002 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.041013485000003, 0.730714715000005, 0.683155560000002 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.541013485000002, 0.730714715000005, 0.683155560000002 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.208986514999998, 0.269285284999995, 0.183155560000002 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.708986514999998, 0.269285284999995, 0.183155560000002 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.208986514999998, 0.769285284999995, 0.183155560000002 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.708986514999998, 0.769285284999995, 0.183155560000002 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.291013485000003, 0.019285284999995, 0.816844439999998 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.791013485000003, 0.019285284999995, 0.816844439999998 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.291013485000003, 0.519285284999995, 0.816844439999998 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.791013485000003, 0.519285284999995, 0.816844439999998 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.044521660000000, 0.125000000000000, 0.901147609999995 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.544521660000000, 0.125000000000000, 0.901147609999995 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.044521660000000, 0.625000000000000, 0.901147609999995 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.544521660000000, 0.625000000000000, 0.901147609999995 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.455478339999999, 0.375000000000000, 0.098852390000005 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.955478340000000, 0.375000000000000, 0.098852390000005 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.455478339999999, 0.875000000000000, 0.098852390000005 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.955478340000000, 0.875000000000000, 0.098852390000005 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.294521660000001, 0.125000000000000, 0.598852390000005 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.794521660000000, 0.125000000000000, 0.598852390000005 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.294521660000001, 0.625000000000000, 0.598852390000005 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.794521660000000, 0.625000000000000, 0.598852390000005 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.205478340000000, 0.375000000000000, 0.401147609999995 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.705478340000000, 0.375000000000000, 0.401147609999995 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.205478340000000, 0.875000000000000, 0.401147609999995 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.705478340000000, 0.875000000000000, 0.401147609999995 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.041013485000003, 0.019285284999995, 0.683155560000002 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.541013485000002, 0.019285284999995, 0.683155560000002 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.041013485000003, 0.519285284999995, 0.683155560000002 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.541013485000002, 0.519285284999995, 0.683155560000002 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.458986514999997, 0.269285284999995, 0.316844439999998 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.958986514999997, 0.269285284999995, 0.316844439999998 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.458986514999997, 0.769285284999995, 0.316844439999998 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.958986514999997, 0.769285284999995, 0.316844439999998 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.291013485000003, 0.230714715000005, 0.816844439999998 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.791013485000003, 0.230714715000005, 0.816844439999998 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.291013485000003, 0.730714715000005, 0.816844439999998 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.791013485000003, 0.730714715000005, 0.816844439999998 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.208986514999998, 0.480714715000005, 0.183155560000002 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.708986514999998, 0.480714715000005, 0.183155560000002 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.208986514999998, 0.980714715000005, 0.183155560000002 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.708986514999998, 0.980714715000005, 0.183155560000002 ] mass: 15.999400 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.127047279999999, 0.375000000000000, 0.916352500000003 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.627047279999999, 0.375000000000000, 0.916352500000003 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.127047279999999, 0.875000000000000, 0.916352500000003 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.627047279999999, 0.875000000000000, 0.916352500000003 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.372952720000001, 0.125000000000000, 0.083647499999997 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.872952720000001, 0.125000000000000, 0.083647499999997 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.372952720000001, 0.625000000000000, 0.083647499999997 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.872952720000001, 0.625000000000000, 0.083647499999997 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.377047279999999, 0.375000000000000, 0.583647499999997 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.877047279999999, 0.375000000000000, 0.583647499999997 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.377047279999999, 0.875000000000000, 0.583647499999997 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.877047279999999, 0.875000000000000, 0.583647499999997 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.122952720000001, 0.125000000000000, 0.416352500000003 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.622952720000001, 0.125000000000000, 0.416352500000003 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.122952720000001, 0.625000000000000, 0.416352500000003 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.622952720000001, 0.625000000000000, 0.416352500000003 ] mass: 137.327000 reduced_to: 77nac: born_effective_charge: - # 1 (C) - [ 0.186610852000000, 0.000000000000000, -0.015836900000000 ] - [ 0.000000000000000, 2.899625942000000, 0.000000000000000 ] - [ -0.048622210000000, 0.000000000000000, 2.900858370000000 ] - # 2 (C) - [ 0.186610852000000, 0.000000000000000, -0.015836900000000 ] - [ 0.000000000000000, 2.899625942000000, 0.000000000000000 ] - [ -0.048622210000000, 0.000000000000000, 2.900858370000000 ] - # 3 (C) - [ 0.186610852000000, 0.000000000000000, 0.015836900000000 ] - [ 0.000000000000000, 2.899625942000000, 0.000000000000000 ] - [ 0.048622210000000, 0.000000000000000, 2.900858370000000 ] - # 4 (C) - [ 0.186610852000000, 0.000000000000000, 0.015836900000000 ] - [ 0.000000000000000, 2.899625942000000, 0.000000000000000 ] - [ 0.048622210000000, 0.000000000000000, 2.900858370000000 ] - # 5 (O) - [ -0.902957608000000, -0.103566180000000, -0.068998700000000 ] - [ -0.175353820000000, -2.159485628000000, -0.426627940000000 ] - [ -0.109079650000000, -0.442054480000000, -1.624997220000000 ] - # 6 (O) - [ -0.902957608000000, 0.103566180000000, -0.068998700000000 ] - [ 0.175353820000000, -2.159485628000000, 0.426627940000000 ] - [ -0.109079650000000, 0.442054480000000, -1.624997220000000 ] - # 7 (O) - [ -0.902957608000000, 0.103566180000000, 0.068998700000000 ] - [ 0.175353820000000, -2.159485628000000, -0.426627940000000 ] - [ 0.109079650000000, -0.442054480000000, -1.624997220000000 ] - # 8 (O) - [ -0.902957608000000, -0.103566180000000, 0.068998700000000 ] - [ -0.175353820000000, -2.159485628000000, 0.426627940000000 ] - [ 0.109079650000000, 0.442054480000000, -1.624997220000000 ] - # 9 (O) - [ -0.907797408000000, 0.000000000000000, 0.126290720000000 ] - [ 0.000000000000000, -1.347217878000001, 0.000000000000000 ] - [ 0.187609440000000, 0.000000000000000, -2.381061659999999 ] - # 10 (O) - [ -0.907797408000000, 0.000000000000000, 0.126290720000000 ] - [ 0.000000000000000, -1.347217878000001, 0.000000000000000 ] - [ 0.187609440000000, 0.000000000000000, -2.381061659999999 ] - # 11 (O) - [ -0.907797408000000, 0.000000000000000, -0.126290720000000 ] - [ 0.000000000000000, -1.347217878000001, 0.000000000000000 ] - [ -0.187609440000000, 0.000000000000000, -2.381061659999999 ] - # 12 (O) - [ -0.907797408000000, 0.000000000000000, -0.126290720000000 ] - [ 0.000000000000000, -1.347217878000001, 0.000000000000000 ] - [ -0.187609440000000, 0.000000000000000, -2.381061659999999 ] - # 13 (O) - [ -0.902957608000000, -0.103566180000000, -0.068998700000000 ] - [ -0.175353820000000, -2.159485628000000, -0.426627940000000 ] - [ -0.109079650000000, -0.442054480000000, -1.624997220000000 ] - # 14 (O) - [ -0.902957608000000, 0.103566180000000, -0.068998700000000 ] - [ 0.175353820000000, -2.159485628000000, 0.426627940000000 ] - [ -0.109079650000000, 0.442054480000000, -1.624997220000000 ] - # 15 (O) - [ -0.902957608000000, 0.103566180000000, 0.068998700000000 ] - [ 0.175353820000000, -2.159485628000000, -0.426627940000000 ] - [ 0.109079650000000, -0.442054480000000, -1.624997220000000 ] - # 16 (O) - [ -0.902957608000000, -0.103566180000000, 0.068998700000000 ] - [ -0.175353820000000, -2.159485628000000, 0.426627940000000 ] - [ 0.109079650000000, 0.442054480000000, -1.624997220000000 ] - # 17 (Ba) - [ 2.527101772000000, 0.000000000000000, 0.091056390000000 ] - [ 0.000000000000000, 2.766563192000000, 0.000000000000000 ] - [ -0.067218000000000, 0.000000000000000, 2.730197730000000 ] - # 18 (Ba) - [ 2.527101772000000, 0.000000000000000, 0.091056390000000 ] - [ 0.000000000000000, 2.766563192000000, 0.000000000000000 ] - [ -0.067218000000000, 0.000000000000000, 2.730197730000000 ] - # 19 (Ba) - [ 2.527101772000000, 0.000000000000000, -0.091056390000000 ] - [ 0.000000000000000, 2.766563192000000, 0.000000000000000 ] - [ 0.067218000000000, 0.000000000000000, 2.730197730000000 ] - # 20 (Ba) - [ 2.527101772000000, 0.000000000000000, -0.091056390000000 ] - [ 0.000000000000000, 2.766563192000000, 0.000000000000000 ] - [ 0.067218000000000, 0.000000000000000, 2.730197730000000 ] dielectric_constant: - [ 2.488764419999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.060010490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.038707989999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0160726703982918, -0.0247936577783157, 0.0051907417812522 ] - [ 0.0249906778856080, -0.0024241483705359, -0.0164191815720337 ] - [ -0.0194956611997928, 0.0116008716986379, 0.0196300527308165 ] - [ -0.0210996412692865, -0.0190377612185347, -0.0096108681238210 ] - [ -0.0183186327210648, -0.0237566173539355, 0.0002254487290349 ] - [ 0.0014240168168117, -0.0294876762228861, 0.0053337723123205 ] - [ 0.0191430023101861, 0.0194057123462047, 0.0125285191019756 ] - [ 0.0209784966509150, 0.0194062771663652, -0.0091268332300837 ] - [ 0.0136937436202069, -0.0133546998004633, -0.0231113257712219 ] - [ -0.0000971476382597, -0.0148197098835176, 0.0260838409998365 ] - [ -0.0126850942629444, 0.0185756559311997, -0.0198502743121072 ] - [ -0.0060197020111239, 0.0235577299256091, -0.0175726079012004 ] - 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