# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f28c18f8-284d-48c3-b111-c3c7a63853fb/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 Sm2S3 / Pnma (62) / materials id 1403](https://mdr.nims.go.jp/datasets/ad69a3fb-9a41-4277-a163-b741e95e7ded) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.308469179999999, 0.000000000000000, 0.000000000000000 ] # a - 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# 3 (S) - [ -2.075455860000000, 0.000000000000000, 0.244299290000000 ] - [ 0.000000000000000, -3.098148540000000, 0.000000000000000 ] - [ 0.383351270000000, 0.000000000000000, -2.923140570000001 ] - # 4 (S) - [ -2.075455860000000, 0.000000000000000, 0.244299290000000 ] - [ 0.000000000000000, -3.098148540000000, 0.000000000000000 ] - [ 0.383351270000000, 0.000000000000000, -2.923140570000001 ] - # 5 (S) - [ -2.586893200000000, 0.000000000000000, 0.323851180000000 ] - [ 0.000000000000000, -3.161246910000000, 0.000000000000000 ] - [ 0.426505630000000, 0.000000000000000, -2.209121080000000 ] - # 6 (S) - [ -2.586893200000000, 0.000000000000000, 0.323851180000000 ] - [ 0.000000000000000, -3.161246910000000, 0.000000000000000 ] - [ 0.426505630000000, 0.000000000000000, -2.209121080000000 ] - # 7 (S) - [ -2.586893200000000, 0.000000000000000, -0.323851180000000 ] - [ 0.000000000000000, -3.161246910000000, 0.000000000000000 ] - [ -0.426505630000000, 0.000000000000000, -2.209121080000000 ] - # 8 (S) - [ -2.586893200000000, 0.000000000000000, -0.323851180000000 ] - [ 0.000000000000000, -3.161246910000000, 0.000000000000000 ] - [ -0.426505630000000, 0.000000000000000, -2.209121080000000 ] - # 9 (S) - [ -2.876365010000001, 0.000000000000000, -0.054691110000000 ] - [ 0.000000000000000, -2.260093590000000, 0.000000000000000 ] - [ 0.465939440000000, 0.000000000000000, -2.977803779999999 ] - # 10 (S) - [ -2.876365010000001, 0.000000000000000, -0.054691110000000 ] - [ 0.000000000000000, -2.260093590000000, 0.000000000000000 ] - [ 0.465939440000000, 0.000000000000000, -2.977803779999999 ] - # 11 (S) - [ -2.876365010000001, 0.000000000000000, 0.054691110000000 ] - [ 0.000000000000000, -2.260093590000000, 0.000000000000000 ] - [ -0.465939440000000, 0.000000000000000, -2.977803779999999 ] - # 12 (S) - [ -2.876365010000001, 0.000000000000000, 0.054691110000000 ] - [ 0.000000000000000, -2.260093590000000, 0.000000000000000 ] - [ -0.465939440000000, 0.000000000000000, -2.977803779999999 ] - # 13 (Sm) - [ 3.670931580000000, 0.000000000000000, 0.023229050000000 ] - [ 0.000000000000000, 4.582699650000000, 0.000000000000000 ] - [ -0.152178500000000, 0.000000000000000, 3.975925900000000 ] - # 14 (Sm) - [ 3.670931580000000, 0.000000000000000, 0.023229050000000 ] - [ 0.000000000000000, 4.582699650000000, 0.000000000000000 ] - [ -0.152178500000000, 0.000000000000000, 3.975925900000000 ] - # 15 (Sm) - [ 3.670931580000000, 0.000000000000000, -0.023229050000000 ] - [ 0.000000000000000, 4.582699650000000, 0.000000000000000 ] - [ 0.152178500000000, 0.000000000000000, 3.975925900000000 ] - # 16 (Sm) - [ 3.670931580000000, 0.000000000000000, -0.023229050000000 ] - [ 0.000000000000000, 4.582699650000000, 0.000000000000000 ] - [ 0.152178500000000, 0.000000000000000, 3.975925900000000 ] - # 17 (Sm) - [ 3.867782490000000, 0.000000000000000, -0.136276090000000 ] - [ 0.000000000000000, 3.936789390000000, 0.000000000000000 ] - [ 0.362442300000000, 0.000000000000000, 4.134139530000000 ] - # 18 (Sm) - [ 3.867782490000000, 0.000000000000000, -0.136276090000000 ] - [ 0.000000000000000, 3.936789390000000, 0.000000000000000 ] - [ 0.362442300000000, 0.000000000000000, 4.134139530000000 ] - # 19 (Sm) - [ 3.867782490000000, 0.000000000000000, 0.136276090000000 ] - [ 0.000000000000000, 3.936789390000000, 0.000000000000000 ] - [ -0.362442300000000, 0.000000000000000, 4.134139530000000 ] - # 20 (Sm) - [ 3.867782490000000, 0.000000000000000, 0.136276090000000 ] - [ 0.000000000000000, 3.936789390000000, 0.000000000000000 ] - [ -0.362442300000000, 0.000000000000000, 4.134139530000000 ] dielectric_constant: - [ 8.486433890000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.731092719999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.326981169999998 ] 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: - [ 0.0077718349327987, 0.0062927404028237, 0.0000000000000000 ] - 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atom: 4 pair_distance: 8.30524305 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: [ 45, 46, 47, 48, 49, 50 ] - atom: 7 pair_distance: 6.17218482 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: [ 51, 52, 53, 54, 55, 56 ] - atom: 8 pair_distance: 3.38463204 displacements: - 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atom: 24 pair_distance: 11.10182577 displacements: - [ 0.0077718349327987, 0.0062927404028237, 0.0000000000000000 ] - [ -0.0077718349327987, -0.0062927404028237, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 25 pair_distance: 3.66373094 displacements: - [ 0.0077718349327987, 0.0062927404028237, 0.0000000000000000 ] - [ -0.0077718349327987, -0.0062927404028237, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 111, 112, 113, 114 ] - atom: 26 pair_distance: 6.51399851 displacements: - [ 0.0077718349327987, 0.0062927404028237, 0.0000000000000000 ] - [ -0.0077718349327987, -0.0062927404028237, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 115, 116, 117, 118 ] - atom: 27 pair_distance: 5.38388938 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: [ 119, 120, 121, 122, 123, 124 ] - atom: 28 pair_distance: 7.61547878 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: [ 125, 126, 127, 128, 129, 130 ] - atom: 31 pair_distance: 6.82738787 displacements: - 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[ -0.0077718349327987, -0.0062927404028237, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 36 pair_distance: 8.68931782 displacements: - [ 0.0077718349327987, 0.0062927404028237, 0.0000000000000000 ] - [ -0.0077718349327987, -0.0062927404028237, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 147, 148, 149, 150 ] - atom: 37 pair_distance: 5.80411966 displacements: - [ 0.0077718349327987, 0.0062927404028237, 0.0000000000000000 ] - [ -0.0077718349327987, -0.0062927404028237, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 151, 152, 153, 154 ] - atom: 38 pair_distance: 3.04685665 displacements: - [ 0.0077718349327987, 0.0062927404028237, 0.0000000000000000 ] - [ -0.0077718349327987, -0.0062927404028237, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 155, 156, 157, 158 ] - atom: 39 pair_distance: 7.01791604 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: [ 159, 160, 161, 162, 163, 164 ] - atom: 40 pair_distance: 4.98464401 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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[ -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: [ 191, 192, 193, 194, 195, 196 ] - atom: 50 pair_distance: 8.34232544 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: [ 197, 198, 199, 200, 201, 202 ] - atom: 53 pair_distance: 7.74871446 displacements: - [ 0.0077718349327987, 0.0062927404028237, 0.0000000000000000 ] - [ -0.0077718349327987, -0.0062927404028237, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 203, 204, 205, 206 ] - atom: 54 pair_distance: 10.03598897 displacements: - [ 0.0077718349327987, 0.0062927404028237, 0.0000000000000000 ] - [ -0.0077718349327987, -0.0062927404028237, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 207, 208, 209, 210 ] - atom: 55 pair_distance: 9.43334395 displacements: - [ 0.0077718349327987, 0.0062927404028237, 0.0000000000000000 ] - [ -0.0077718349327987, -0.0062927404028237, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 211, 212, 213, 214 ] - atom: 56 pair_distance: 7.04362292 displacements: - [ 0.0077718349327987, 0.0062927404028237, 0.0000000000000000 ] - 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