# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a15d35e4-1d81-41d2-bfac-df0a9659d68d/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 LaCN2Cl / P2_1/m (11) / materials id 567373](https://mdr.nims.go.jp/datasets/44c3a233-fcd0-4c1d-8609-b5fdced02843) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"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, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.308827820017472, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Cl # 10 coordinates: [ 0.255778088517374, 0.750000000000000, 0.044263700078853 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.188365498732017, 0.000000000000000, 0.035593831575883 ] # a* - [ 0.000000000000000, 0.250959055716361, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.136346877947636 ] # c*unit_cell: lattice: - [ 5.308827820017472, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.984713750000000, 0.000000000000000 ] # b - [ -1.385888156262999, 0.000000000000000, 7.334234674475280 ] # c points: - symbol: La # 1 coordinates: [ 0.176465609448868, 0.250000000000000, 0.737261321438130 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.823534390551132, 0.750000000000000, 0.262738678561870 ] mass: 138.905470 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.347389191067005, 0.250000000000000, 0.358555195356629 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.652610808932995, 0.750000000000000, 0.641444804643371 ] mass: 12.010700 reduced_to: 4 - 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symbol: La # 2 coordinates: [ 0.588232804724434, 0.083333333333333, 0.368630660719065 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.088232804724434, 0.416666666666667, 0.368630660719065 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.588232804724434, 0.416666666666667, 0.368630660719065 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.088232804724434, 0.750000000000000, 0.368630660719065 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.588232804724434, 0.750000000000000, 0.368630660719065 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.088232804724434, 0.083333333333333, 0.868630660719065 ] mass: 138.905470 reduced_to: 1 - symbol: La # 8 coordinates: [ 0.588232804724434, 0.083333333333333, 0.868630660719065 ] mass: 138.905470 reduced_to: 1 - symbol: La # 9 coordinates: [ 0.088232804724434, 0.416666666666667, 0.868630660719065 ] mass: 138.905470 reduced_to: 1 - symbol: La # 10 coordinates: [ 0.588232804724434, 0.416666666666667, 0.868630660719065 ] mass: 138.905470 reduced_to: 1 - 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symbol: Cl # 119 coordinates: [ 0.127889044258687, 0.916666666666667, 0.522131850039427 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 120 coordinates: [ 0.627889044258687, 0.916666666666667, 0.522131850039427 ] mass: 35.453000 reduced_to: 109nac: born_effective_charge: - # 1 (La) - [ 4.788188910000000, 0.000000000000000, -0.290153180000000 ] - [ 0.000000000000000, 4.531284697999999, 0.000000000000000 ] - [ -0.190721762000000, 0.000000000000000, 3.960581558000000 ] - # 2 (La) - [ 4.788188910000000, 0.000000000000000, -0.290153180000000 ] - [ 0.000000000000000, 4.531284697999999, 0.000000000000000 ] - [ -0.190721762000000, 0.000000000000000, 3.960581558000000 ] - # 3 (C) - [ 5.213748990000000, 0.000000000000000, -0.485746740000000 ] - [ 0.000000000000000, 0.020891418000000, 0.000000000000000 ] - [ -0.796581542000000, 0.000000000000000, 0.314940988000000 ] - # 4 (C) - [ 5.213748990000000, 0.000000000000000, -0.485746740000000 ] - [ 0.000000000000000, 0.020891418000000, 0.000000000000000 ] - 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