# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9dd2deeb-5cc5-4cae-87b7-b2e3c97e4524/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 CsSmCdSe3 / Cmcm (63) / materials id 510062](https://mdr.nims.go.jp/datasets/d5edd694-aaf0-4649-bb74-1308812ba957) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.140247370000000, -7.899033319999999, 0.000000000000000 ] # a - 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symbol: Se # 130 coordinates: [ 0.166666666666667, 0.878023108833763, 0.774463512831033 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 131 coordinates: [ 0.500000000000000, 0.878023108833763, 0.774463512831033 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 132 coordinates: [ 0.833333333333333, 0.878023108833763, 0.774463512831033 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 133 coordinates: [ 0.166666666666667, 0.563445219716712, 0.375000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 134 coordinates: [ 0.500000000000000, 0.563445219716712, 0.375000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 135 coordinates: [ 0.833333333333333, 0.563445219716712, 0.375000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 136 coordinates: [ 0.166666666666667, 0.563445219716712, 0.875000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 137 coordinates: [ 0.500000000000000, 0.563445219716712, 0.875000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 138 coordinates: [ 0.833333333333333, 0.563445219716712, 0.875000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 139 coordinates: [ 0.000000000000000, 0.936554780283288, 0.125000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 140 coordinates: [ 0.333333333333333, 0.936554780283288, 0.125000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 141 coordinates: [ 0.666666666666667, 0.936554780283288, 0.125000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 142 coordinates: [ 0.000000000000000, 0.936554780283288, 0.625000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 143 coordinates: [ 0.333333333333333, 0.936554780283288, 0.625000000000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 144 coordinates: [ 0.666666666666667, 0.936554780283288, 0.625000000000000 ] mass: 78.960000 reduced_to: 103nac: born_effective_charge: - # 1 (Sm) - [ 5.062113560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.745357401666666, 0.274113310000000 ] - [ 0.000000000000000, 0.354760190000000, 4.615907129999998 ] - # 2 (Sm) - [ 5.062113560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.745357401666666, -0.274113310000000 ] - [ 0.000000000000000, -0.354760190000000, 4.615907129999998 ] - # 3 (Cs) - [ 1.188760640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.920601421666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.341568480000000 ] - # 4 (Cs) - [ 1.188760640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.920601421666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.341568480000000 ] - # 5 (Cd) - [ 1.894548149999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.832682301666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.920963570000001 ] - # 6 (Cd) - [ 1.894548149999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.832682301666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.920963570000001 ] - # 7 (Se) - [ -2.939631169999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.649637318333334, -0.075924540000000 ] - [ 0.000000000000000, -0.186485330000000, -2.208514490000000 ] - # 8 (Se) - [ -2.939631169999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.649637318333334, -0.075924540000000 ] - [ 0.000000000000000, -0.186485330000000, -2.208514490000000 ] - # 9 (Se) - [ -2.939631169999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.649637318333334, 0.075924540000000 ] - [ 0.000000000000000, 0.186485330000000, -2.208514490000000 ] - # 10 (Se) - [ -2.939631169999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.649637318333334, 0.075924540000000 ] - [ 0.000000000000000, 0.186485330000000, -2.208514490000000 ] - # 11 (Se) - [ -2.266160010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.199366488333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.461410200000001 ] - # 12 (Se) - [ -2.266160010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.199366488333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.461410200000001 ] dielectric_constant: - [ 6.888280910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.652310790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.709774590000001 ] 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: - [ 0.0063075696779983, 0.0077598044277673, 0.0000000000000000 ] - [ -0.0063075696779983, -0.0077598044277673, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 31, 32, 33 ] - atom: 2 pair_distance: 4.28049474 displacements: - [ 0.0063075696779983, 0.0077598044277673, 0.0000000000000000 ] - [ -0.0063075696779983, -0.0077598044277673, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 34, 35, 36 ] - 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atom: 51 pair_distance: 11.87353033 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: 52 pair_distance: 7.80385727 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: [ 193, 194, 195, 196, 197, 198 ] - atom: 53 pair_distance: 8.90072039 displacements: - 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