# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/391556e4-8987-4b94-aaa8-5cd75a54b321/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 Rb4SnS4 / P-43n (218) / materials id 30230](https://mdr.nims.go.jp/datasets/c5c01e18-23f3-47ce-bca3-ea48f90c1694) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-43n" number: 218 Hall_symbol: "P -4n 2 3"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.460627770000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: S # 27 coordinates: [ 0.397286310000013, 0.602713689999987, 0.602713689999987 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.602713689999987, 0.602713689999987, 0.397286310000013 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.897286310000013, 0.102713689999987, 0.102713689999987 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.102713689999987, 0.102713689999987, 0.897286310000013 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.102713689999987, 0.897286310000013, 0.102713689999987 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.397286310000013, 0.397286310000013, 0.397286310000013 ] mass: 32.065000 reduced_to: 32 - symbol: Rb # 33 coordinates: [ 0.915159529999989, 0.863015580000025, 0.652195020000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 34 coordinates: [ 0.915159529999989, 0.136984419999975, 0.347804980000000 ] mass: 85.467800 reduced_to: 34 - symbol: Rb # 35 coordinates: [ 0.863015580000025, 0.652195020000000, 0.915159529999989 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 36 coordinates: [ 0.136984419999975, 0.652195020000000, 0.084840470000011 ] mass: 85.467800 reduced_to: 36 - symbol: Rb # 37 coordinates: [ 0.652195020000000, 0.915159529999989, 0.863015580000025 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 38 coordinates: [ 0.347804980000000, 0.084840470000011, 0.863015580000025 ] mass: 85.467800 reduced_to: 38 - symbol: Rb # 39 coordinates: [ 0.584840470000011, 0.847804980000000, 0.363015580000025 ] mass: 85.467800 reduced_to: 39 - symbol: Rb # 40 coordinates: [ 0.584840470000011, 0.152195020000000, 0.636984419999975 ] mass: 85.467800 reduced_to: 40 - symbol: Rb # 41 coordinates: [ 0.415159529999989, 0.847804980000000, 0.636984419999975 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 42 coordinates: [ 0.152195020000000, 0.636984419999975, 0.584840470000011 ] mass: 85.467800 reduced_to: 42 - symbol: Rb # 43 coordinates: [ 0.636984419999975, 0.415159529999989, 0.847804980000000 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 44 coordinates: [ 0.636984419999975, 0.584840470000011, 0.152195020000000 ] mass: 85.467800 reduced_to: 44 - symbol: Rb # 45 coordinates: [ 0.847804980000000, 0.363015580000025, 0.584840470000011 ] mass: 85.467800 reduced_to: 45 - symbol: Rb # 46 coordinates: [ 0.363015580000025, 0.584840470000011, 0.847804980000000 ] mass: 85.467800 reduced_to: 46 - symbol: Rb # 47 coordinates: [ 0.847804980000000, 0.636984419999975, 0.415159529999989 ] mass: 85.467800 reduced_to: 47 - symbol: Rb # 48 coordinates: [ 0.152195020000000, 0.363015580000025, 0.415159529999989 ] mass: 85.467800 reduced_to: 48 - symbol: Rb # 49 coordinates: [ 0.363015580000025, 0.415159529999989, 0.152195020000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 50 coordinates: [ 0.347804980000000, 0.915159529999989, 0.136984419999975 ] mass: 85.467800 reduced_to: 50 - symbol: Rb # 51 coordinates: [ 0.652195020000000, 0.084840470000011, 0.136984419999975 ] mass: 85.467800 reduced_to: 51 - symbol: Rb # 52 coordinates: [ 0.863015580000025, 0.347804980000000, 0.084840470000011 ] mass: 85.467800 reduced_to: 52 - symbol: Rb # 53 coordinates: [ 0.136984419999975, 0.347804980000000, 0.915159529999989 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 54 coordinates: [ 0.084840470000011, 0.136984419999975, 0.652195020000000 ] mass: 85.467800 reduced_to: 54 - symbol: Rb # 55 coordinates: [ 0.084840470000011, 0.863015580000025, 0.347804980000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 56 coordinates: [ 0.415159529999989, 0.152195020000000, 0.363015580000025 ] mass: 85.467800 reduced_to: 56 - symbol: Rb # 57 coordinates: [ 0.153413849999999, 0.153413849999999, 0.153413849999999 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.346586150000001, 0.653413849999999, 0.346586150000001 ] mass: 85.467800 reduced_to: 58 - symbol: Rb # 59 coordinates: [ 0.653413849999999, 0.346586150000001, 0.346586150000001 ] mass: 85.467800 reduced_to: 59 - symbol: Rb # 60 coordinates: [ 0.346586150000001, 0.346586150000001, 0.653413849999999 ] mass: 85.467800 reduced_to: 60 - symbol: Rb # 61 coordinates: [ 0.153413849999999, 0.846586150000001, 0.846586150000001 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 62 coordinates: [ 0.846586150000001, 0.846586150000001, 0.153413849999999 ] mass: 85.467800 reduced_to: 62 - symbol: Rb # 63 coordinates: [ 0.846586150000001, 0.153413849999999, 0.846586150000001 ] mass: 85.467800 reduced_to: 63 - symbol: Rb # 64 coordinates: [ 0.653413849999999, 0.653413849999999, 0.653413849999999 ] mass: 85.467800 reduced_to: 64 - symbol: Sn # 65 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 66 - symbol: Sn # 67 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 68 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 68 - symbol: Sn # 69 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 70 - symbol: Sn # 71 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 71 - symbol: Sn # 72 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 72nac: born_effective_charge: - # 1 (S) - [ -1.798027728888889, -0.399379490000000, 0.418480110000000 ] - [ -0.383881180000000, -1.813479638888888, 0.406901950000000 ] - [ 0.373188970000000, 0.467157000000000, -1.922548188888889 ] - # 2 (S) - [ -1.798027728888889, 0.399379490000000, -0.418480110000000 ] - [ 0.383881180000000, -1.813479638888888, 0.406901950000000 ] - [ -0.373188970000000, 0.467157000000000, -1.922548188888889 ] - # 3 (S) - [ -1.813479638888888, 0.406901950000000, -0.383881180000000 ] - [ 0.467157000000000, -1.922548188888889, 0.373188970000000 ] - [ -0.399379490000000, 0.418480110000000, -1.798027728888889 ] - # 4 (S) - [ -1.813479638888888, -0.406901950000000, -0.383881180000000 ] - [ -0.467157000000000, -1.922548188888889, -0.373188970000000 ] - [ -0.399379490000000, -0.418480110000000, -1.798027728888889 ] - # 5 (S) - [ -1.922548188888889, 0.373188970000000, 0.467157000000000 ] - [ 0.418480110000000, -1.798027728888889, -0.399379490000000 ] - [ 0.406901950000000, -0.383881180000000, -1.813479638888888 ] - # 6 (S) - [ -1.922548188888889, 0.373188970000000, -0.467157000000000 ] - [ 0.418480110000000, -1.798027728888889, 0.399379490000000 ] - [ -0.406901950000000, 0.383881180000000, -1.813479638888888 ] - # 7 (S) - [ -1.798027728888889, 0.418480110000000, 0.399379490000000 ] - [ 0.373188970000000, -1.922548188888889, -0.467157000000000 ] - [ 0.383881180000000, -0.406901950000000, -1.813479638888888 ] - # 8 (S) - [ -1.798027728888889, -0.418480110000000, -0.399379490000000 ] - [ -0.373188970000000, -1.922548188888889, -0.467157000000000 ] - [ -0.383881180000000, -0.406901950000000, -1.813479638888888 ] - # 9 (S) - [ -1.798027728888889, -0.418480110000000, 0.399379490000000 ] - [ -0.373188970000000, -1.922548188888889, 0.467157000000000 ] - [ 0.383881180000000, 0.406901950000000, -1.813479638888888 ] - # 10 (S) - [ -1.922548188888889, -0.467157000000000, -0.373188970000000 ] - [ -0.406901950000000, -1.813479638888888, -0.383881180000000 ] - [ -0.418480110000000, -0.399379490000000, -1.798027728888889 ] - # 11 (S) - [ -1.813479638888888, 0.383881180000000, 0.406901950000000 ] - [ 0.399379490000000, -1.798027728888889, -0.418480110000000 ] - [ 0.467157000000000, -0.373188970000000, -1.922548188888889 ] - # 12 (S) - [ -1.813479638888888, -0.383881180000000, -0.406901950000000 ] - [ -0.399379490000000, -1.798027728888889, -0.418480110000000 ] - [ -0.467157000000000, -0.373188970000000, -1.922548188888889 ] - # 13 (S) - [ -1.922548188888889, -0.467157000000000, 0.373188970000000 ] - [ -0.406901950000000, -1.813479638888888, 0.383881180000000 ] - [ 0.418480110000000, 0.399379490000000, -1.798027728888889 ] - # 14 (S) - [ -1.813479638888888, 0.383881180000000, -0.406901950000000 ] - [ 0.399379490000000, -1.798027728888889, 0.418480110000000 ] - [ -0.467157000000000, 0.373188970000000, -1.922548188888889 ] - # 15 (S) - [ -1.922548188888889, 0.467157000000000, -0.373188970000000 ] - [ 0.406901950000000, -1.813479638888888, 0.383881180000000 ] - [ -0.418480110000000, 0.399379490000000, -1.798027728888889 ] - # 16 (S) - [ -1.922548188888889, 0.467157000000000, 0.373188970000000 ] - [ 0.406901950000000, -1.813479638888888, -0.383881180000000 ] - [ 0.418480110000000, -0.399379490000000, -1.798027728888889 ] - # 17 (S) - [ -1.813479638888888, -0.383881180000000, 0.406901950000000 ] - [ -0.399379490000000, -1.798027728888889, 0.418480110000000 ] - [ 0.467157000000000, 0.373188970000000, -1.922548188888889 ] - # 18 (S) - [ -1.922548188888889, -0.373188970000000, 0.467157000000000 ] - [ -0.418480110000000, -1.798027728888889, 0.399379490000000 ] - [ 0.406901950000000, 0.383881180000000, -1.813479638888888 ] - # 19 (S) - [ -1.922548188888889, -0.373188970000000, -0.467157000000000 ] - [ -0.418480110000000, -1.798027728888889, -0.399379490000000 ] - [ -0.406901950000000, -0.383881180000000, -1.813479638888888 ] - # 20 (S) - [ -1.813479638888888, -0.406901950000000, 0.383881180000000 ] - [ -0.467157000000000, -1.922548188888889, 0.373188970000000 ] - [ 0.399379490000000, 0.418480110000000, -1.798027728888889 ] - # 21 (S) - [ -1.813479638888888, 0.406901950000000, 0.383881180000000 ] - [ 0.467157000000000, -1.922548188888889, -0.373188970000000 ] - [ 0.399379490000000, -0.418480110000000, -1.798027728888889 ] - # 22 (S) - [ -1.798027728888889, -0.399379490000000, -0.418480110000000 ] - [ -0.383881180000000, -1.813479638888888, -0.406901950000000 ] - [ -0.373188970000000, -0.467157000000000, -1.922548188888889 ] - # 23 (S) - [ -1.798027728888889, 0.399379490000000, 0.418480110000000 ] - [ 0.383881180000000, -1.813479638888888, -0.406901950000000 ] - [ 0.373188970000000, -0.467157000000000, -1.922548188888889 ] - # 24 (S) - [ -1.798027728888889, 0.418480110000000, -0.399379490000000 ] - [ 0.373188970000000, -1.922548188888889, 0.467157000000000 ] - [ -0.383881180000000, 0.406901950000000, -1.813479638888888 ] - # 25 (S) - [ -1.798864658888888, -0.354625160000000, -0.375403410000000 ] - [ -0.375403410000000, -1.798864658888888, -0.354625160000000 ] - [ -0.354625160000000, -0.375403410000000, -1.798864658888888 ] - # 26 (S) - [ -1.798864658888888, 0.375403410000000, -0.354625160000000 ] - [ 0.354625160000000, -1.798864658888888, 0.375403410000000 ] - [ -0.375403410000000, 0.354625160000000, -1.798864658888888 ] - # 27 (S) - [ -1.798864658888888, 0.375403410000000, 0.354625160000000 ] - [ 0.354625160000000, -1.798864658888888, -0.375403410000000 ] - [ 0.375403410000000, -0.354625160000000, -1.798864658888888 ] - # 28 (S) - [ -1.798864658888888, -0.375403410000000, 0.354625160000000 ] - [ -0.354625160000000, -1.798864658888888, 0.375403410000000 ] - [ 0.375403410000000, 0.354625160000000, -1.798864658888888 ] - # 29 (S) - [ -1.798864658888888, 0.354625160000000, 0.375403410000000 ] - [ 0.375403410000000, -1.798864658888888, -0.354625160000000 ] - [ 0.354625160000000, -0.375403410000000, -1.798864658888888 ] - # 30 (S) - [ -1.798864658888888, -0.354625160000000, 0.375403410000000 ] - [ -0.375403410000000, -1.798864658888888, 0.354625160000000 ] - [ 0.354625160000000, 0.375403410000000, -1.798864658888888 ] - # 31 (S) - [ -1.798864658888888, 0.354625160000000, -0.375403410000000 ] - [ 0.375403410000000, -1.798864658888888, 0.354625160000000 ] - [ -0.354625160000000, 0.375403410000000, -1.798864658888888 ] - # 32 (S) - [ -1.798864658888888, -0.375403410000000, -0.354625160000000 ] - [ -0.354625160000000, -1.798864658888888, -0.375403410000000 ] - [ -0.375403410000000, -0.354625160000000, -1.798864658888888 ] - # 33 (Rb) - [ 1.189283281111112, -0.163764190000000, 0.150285520000000 ] - [ -0.025901860000000, 1.201277031111111, -0.030455520000000 ] - [ -0.014466340000000, -0.149136250000000, 1.235269391111111 ] - # 34 (Rb) - [ 1.189283281111112, 0.163764190000000, -0.150285520000000 ] - [ 0.025901860000000, 1.201277031111111, -0.030455520000000 ] - [ 0.014466340000000, -0.149136250000000, 1.235269391111111 ] - # 35 (Rb) - [ 1.201277031111111, -0.030455520000000, -0.025901860000000 ] - [ -0.149136250000000, 1.235269391111111, -0.014466340000000 ] - [ -0.163764190000000, 0.150285520000000, 1.189283281111112 ] - # 36 (Rb) - [ 1.201277031111111, 0.030455520000000, -0.025901860000000 ] - [ 0.149136250000000, 1.235269391111111, 0.014466340000000 ] - [ -0.163764190000000, -0.150285520000000, 1.189283281111112 ] - # 37 (Rb) - [ 1.235269391111111, -0.014466340000000, -0.149136250000000 ] - [ 0.150285520000000, 1.189283281111112, -0.163764190000000 ] - [ -0.030455520000000, -0.025901860000000, 1.201277031111111 ] - # 38 (Rb) - [ 1.235269391111111, -0.014466340000000, 0.149136250000000 ] - [ 0.150285520000000, 1.189283281111112, 0.163764190000000 ] - [ 0.030455520000000, 0.025901860000000, 1.201277031111111 ] - # 39 (Rb) - [ 1.189283281111112, 0.150285520000000, 0.163764190000000 ] - [ -0.014466340000000, 1.235269391111111, 0.149136250000000 ] - [ 0.025901860000000, 0.030455520000000, 1.201277031111111 ] - # 40 (Rb) - [ 1.189283281111112, -0.150285520000000, -0.163764190000000 ] - [ 0.014466340000000, 1.235269391111111, 0.149136250000000 ] - [ -0.025901860000000, 0.030455520000000, 1.201277031111111 ] - # 41 (Rb) - [ 1.189283281111112, -0.150285520000000, 0.163764190000000 ] - [ 0.014466340000000, 1.235269391111111, -0.149136250000000 ] - [ 0.025901860000000, -0.030455520000000, 1.201277031111111 ] - # 42 (Rb) - [ 1.235269391111111, 0.149136250000000, 0.014466340000000 ] - [ 0.030455520000000, 1.201277031111111, -0.025901860000000 ] - [ -0.150285520000000, -0.163764190000000, 1.189283281111112 ] - # 43 (Rb) - [ 1.201277031111111, 0.025901860000000, -0.030455520000000 ] - [ 0.163764190000000, 1.189283281111112, -0.150285520000000 ] - [ -0.149136250000000, 0.014466340000000, 1.235269391111111 ] - # 44 (Rb) - [ 1.201277031111111, -0.025901860000000, 0.030455520000000 ] - [ -0.163764190000000, 1.189283281111112, -0.150285520000000 ] - [ 0.149136250000000, 0.014466340000000, 1.235269391111111 ] - # 45 (Rb) - [ 1.235269391111111, 0.149136250000000, -0.014466340000000 ] - [ 0.030455520000000, 1.201277031111111, 0.025901860000000 ] - [ 0.150285520000000, 0.163764190000000, 1.189283281111112 ] - # 46 (Rb) - [ 1.201277031111111, 0.025901860000000, 0.030455520000000 ] - [ 0.163764190000000, 1.189283281111112, 0.150285520000000 ] - [ 0.149136250000000, -0.014466340000000, 1.235269391111111 ] - # 47 (Rb) - [ 1.235269391111111, -0.149136250000000, 0.014466340000000 ] - [ -0.030455520000000, 1.201277031111111, 0.025901860000000 ] - [ -0.150285520000000, 0.163764190000000, 1.189283281111112 ] - # 48 (Rb) - [ 1.235269391111111, -0.149136250000000, -0.014466340000000 ] - [ -0.030455520000000, 1.201277031111111, -0.025901860000000 ] - [ 0.150285520000000, -0.163764190000000, 1.189283281111112 ] - # 49 (Rb) - [ 1.201277031111111, -0.025901860000000, -0.030455520000000 ] - [ -0.163764190000000, 1.189283281111112, 0.150285520000000 ] - [ -0.149136250000000, -0.014466340000000, 1.235269391111111 ] - # 50 (Rb) - [ 1.235269391111111, 0.014466340000000, -0.149136250000000 ] - [ -0.150285520000000, 1.189283281111112, 0.163764190000000 ] - [ -0.030455520000000, 0.025901860000000, 1.201277031111111 ] - # 51 (Rb) - [ 1.235269391111111, 0.014466340000000, 0.149136250000000 ] - [ -0.150285520000000, 1.189283281111112, -0.163764190000000 ] - [ 0.030455520000000, -0.025901860000000, 1.201277031111111 ] - # 52 (Rb) - [ 1.201277031111111, 0.030455520000000, 0.025901860000000 ] - [ 0.149136250000000, 1.235269391111111, -0.014466340000000 ] - [ 0.163764190000000, 0.150285520000000, 1.189283281111112 ] - # 53 (Rb) - [ 1.201277031111111, -0.030455520000000, 0.025901860000000 ] - [ -0.149136250000000, 1.235269391111111, 0.014466340000000 ] - [ 0.163764190000000, -0.150285520000000, 1.189283281111112 ] - # 54 (Rb) - [ 1.189283281111112, -0.163764190000000, -0.150285520000000 ] - [ -0.025901860000000, 1.201277031111111, 0.030455520000000 ] - [ 0.014466340000000, 0.149136250000000, 1.235269391111111 ] - # 55 (Rb) - [ 1.189283281111112, 0.163764190000000, 0.150285520000000 ] - [ 0.025901860000000, 1.201277031111111, 0.030455520000000 ] - [ -0.014466340000000, 0.149136250000000, 1.235269391111111 ] - # 56 (Rb) - [ 1.189283281111112, 0.150285520000000, -0.163764190000000 ] - [ -0.014466340000000, 1.235269391111111, -0.149136250000000 ] - [ -0.025901860000000, -0.030455520000000, 1.201277031111111 ] - # 57 (Rb) - [ 1.228027541111111, 0.008360080000000, 0.157580480000000 ] - [ 0.157580480000000, 1.228027541111111, 0.008360080000000 ] - [ 0.008360080000000, 0.157580480000000, 1.228027541111111 ] - # 58 (Rb) - [ 1.228027541111111, -0.157580480000000, 0.008360080000000 ] - [ -0.008360080000000, 1.228027541111111, -0.157580480000000 ] - [ 0.157580480000000, -0.008360080000000, 1.228027541111111 ] - # 59 (Rb) - [ 1.228027541111111, -0.157580480000000, -0.008360080000000 ] - [ -0.008360080000000, 1.228027541111111, 0.157580480000000 ] - [ -0.157580480000000, 0.008360080000000, 1.228027541111111 ] - # 60 (Rb) - [ 1.228027541111111, 0.157580480000000, -0.008360080000000 ] - [ 0.008360080000000, 1.228027541111111, -0.157580480000000 ] - [ -0.157580480000000, -0.008360080000000, 1.228027541111111 ] - # 61 (Rb) - [ 1.228027541111111, -0.008360080000000, -0.157580480000000 ] - [ -0.157580480000000, 1.228027541111111, 0.008360080000000 ] - [ -0.008360080000000, 0.157580480000000, 1.228027541111111 ] - # 62 (Rb) - [ 1.228027541111111, 0.008360080000000, -0.157580480000000 ] - [ 0.157580480000000, 1.228027541111111, -0.008360080000000 ] - [ -0.008360080000000, -0.157580480000000, 1.228027541111111 ] - # 63 (Rb) - [ 1.228027541111111, -0.008360080000000, 0.157580480000000 ] - [ -0.157580480000000, 1.228027541111111, -0.008360080000000 ] - [ 0.008360080000000, -0.157580480000000, 1.228027541111111 ] - # 64 (Rb) - [ 1.228027541111111, 0.157580480000000, 0.008360080000000 ] - [ 0.008360080000000, 1.228027541111111, 0.157580480000000 ] - [ 0.157580480000000, 0.008360080000000, 1.228027541111111 ] - # 65 (Sn) - [ 2.400047821111110, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.554380711111113, 0.048526710000000 ] - [ -0.000000000000000, -0.048526710000000, 2.554380711111113 ] - # 66 (Sn) - [ 2.554380711111113, -0.000000000000000, -0.048526710000000 ] - [ -0.000000000000000, 2.400047821111110, -0.000000000000000 ] - [ 0.048526710000000, -0.000000000000000, 2.554380711111113 ] - # 67 (Sn) - [ 2.554380711111113, -0.000000000000000, 0.048526710000000 ] - [ -0.000000000000000, 2.400047821111110, -0.000000000000000 ] - [ -0.048526710000000, -0.000000000000000, 2.554380711111113 ] - # 68 (Sn) - [ 2.554380711111113, -0.048526710000000, -0.000000000000000 ] - [ 0.048526710000000, 2.554380711111113, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.400047821111110 ] - # 69 (Sn) - [ 2.554380711111113, 0.048526710000000, -0.000000000000000 ] - [ -0.048526710000000, 2.554380711111113, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.400047821111110 ] - # 70 (Sn) - [ 2.400047821111110, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.554380711111113, -0.048526710000000 ] - [ -0.000000000000000, 0.048526710000000, 2.554380711111113 ] - # 71 (Sn) - [ 2.407442641111111, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.407442641111111, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.407442641111111 ] - # 72 (Sn) - [ 2.407442641111111, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.407442641111111, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.407442641111111 ] dielectric_constant: - [ 3.705976019999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.705976019999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.705976019999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0232508534724056, -0.0165881917045371, -0.0091776744755005 ] - [ 0.0180087241569125, 0.0217557390061232, -0.0101179876723430 ] - [ 0.0062061804230866, 0.0033030097405696, 0.0291645924231730 ] - [ 0.0234284367958445, -0.0167198855729188, 0.0084589464906465 ] - [ 0.0240503018143933, 0.0173590270125323, 0.0044996848572721 ] - [ -0.0000097513977814, 0.0144380966649693, -0.0262971722739013 ] - [ 0.0230232261320092, -0.0187914690582334, -0.0041002133002839 ] - [ -0.0284888856396273, 0.0085429059650841, 0.0039245576418197 ] - [ 0.0084667702130586, 0.0136413860506061, 0.0253421859510499 ] - [ -0.0287340160529102, -0.0030506442172329, 0.0080653512837920 ] - [ 0.0050771796594254, -0.0173217563291236, 0.0239620325594550 ] - [ -0.0291337653457657, -0.0013073129103948, 0.0070366646738477 ] - [ 0.0223993744771260, -0.0182310804806822, -0.0081176183416299 ] - [ 0.0152865385740304, 0.0192145502468762, -0.0172372502805683 ] - [ 0.0091753128742608, -0.0285580638857807, -0.0005006203702361 ] - [ 0.0132552313987839, -0.0200847423566050, -0.0179137367691247 ] - [ 0.0249406600450182, -0.0079060421963165, -0.0146784867513275 ] - [ 0.0210080554072263, 0.0057888654395960, 0.0206191814805816 ] - [ 0.0064939949848053, -0.0096635360218168, 0.0276485822546541 ] - [ 0.0011559978880677, -0.0248934571647073, -0.0167026782065532 ] - [ -0.0079574966354260, -0.0270266334128605, 0.0103072466577663 ] - [ 0.0278485790697300, -0.0056237370712563, -0.0096348443241380 ] - [ -0.0086671318212713, -0.0217119545020346, 0.0188008472600115 ] - [ -0.0019646258899727, -0.0071603010154293, 0.0290666533071988 ] - [ -0.0299889150200426, 0.0004366354338352, 0.0006887128709300 ] - [ -0.0085089226309239, 0.0243298514064500, 0.0153511096081363 ] - [ -0.0101472886157124, -0.0196301318196553, -0.0202901566896954 ] - [ -0.0233060292910544, 0.0051741948933151, -0.0181674628358092 ] - [ -0.0246555573428322, -0.0022384731730378, -0.0169438109635319 ] - [ -0.0042749166484920, 0.0053581992397259, -0.0292064169071772 ] - [ 0.0261496941721610, -0.0100773066796162, 0.0107070717186078 ] - [ 0.0215202268510665, 0.0033723906322680, 0.0206278166004555 ] - [ -0.0149450041074510, -0.0189136723868300, 0.0178583271633134 ] - [ 0.0277114806361855, 0.0102086016720913, 0.0052780955704583 ] - [ 0.0296357256994159, 0.0043098045075804, -0.0017746400692596 ] - [ 0.0123887900656519, -0.0141160636992821, 0.0233934740119337 ] - [ -0.0068842590226656, -0.0106024333333392, 0.0272065320303956 ] - [ -0.0005578181525806, -0.0265476322977770, -0.0139610908703683 ] - [ -0.0186503187874629, -0.0018348639587194, -0.0234264569104891 ] - [ 0.0011804027871038, 0.0005830475422811, 0.0299710978247984 ] - [ 0.0115440410778304, -0.0247836034314739, -0.0123494176601490 ] - [ -0.0156068650541297, 0.0145306201898946, 0.0211018207763978 ] - [ -0.0280412379508891, -0.0041878925556319, 0.0098056376704474 ] - [ -0.0181493925121543, 0.0209032229082166, -0.0115609179345398 ] - [ -0.0107509928908550, 0.0093792722135882, -0.0263902520754197 ] - [ 0.0093677265715845, 0.0147145028682824, 0.0244075624391158 ] - [ -0.0240195946896290, -0.0179718542517289, -0.0002674428921527 ] - [ -0.0291923476055050, 0.0022403241834184, 0.0065412375612383 ] - [ -0.0200094503800211, -0.0059889061261021, -0.0215349692106168 ] - [ -0.0034725147107197, 0.0253983533325764, -0.0155841358303065 ] - [ 0.0281859344076576, -0.0076109393357060, -0.0069012103282994 ] - [ -0.0041036689466272, 0.0188966119003193, 0.0229363894252168 ] - [ 0.0200445562916490, -0.0189868157821253, -0.0117352711739676 ] - [ 0.0058900247382437, 0.0288219205547584, 0.0058825593170044 ] - [ -0.0267043428669290, 0.0087946537690050, -0.0104657602269890 ] - [ 0.0246473467092366, -0.0098224250774712, -0.0140010094561838 ] - [ -0.0257268090022721, 0.0065926897860237, 0.0139523381533659 ] - [ 0.0196163090221454, 0.0178572773829591, -0.0140113548529667 ] - [ 0.0192231842328823, -0.0011757018695363, -0.0230018893368052 ] - [ -0.0154853751883762, -0.0254550255628043, -0.0034992611894797 ] - [ 0.0139208273430352, 0.0109997743058108, 0.0241912283959833 ] - [ -0.0055466715995028, -0.0050086471880655, 0.0290542232302423 ] - [ -0.0040643970473721, 0.0223633986348869, -0.0195795576594175 ] - [ 0.0102987999225978, -0.0015277241156493, -0.0281354008178445 ] - [ -0.0142318589680246, 0.0115369601082274, 0.0237561095673393 ] - [ 0.0207407132322203, 0.0077922259102676, -0.0202263202284092 ] - [ -0.0123114594841044, -0.0099134026158346, -0.0254980864761970 ] - [ -0.0212431796369218, -0.0207942463366428, 0.0040406234920474 ] - [ 0.0264710755819509, -0.0111465753504597, -0.0086623331436264 ] - [ -0.0133138416288879, 0.0253074047013341, -0.0090706608559568 ] - [ -0.0084213344069475, -0.0183303662182094, 0.0222053777520827 ] - [ 0.0271527193794332, -0.0034911205738574, -0.0122695520472650 ] - # 2 - [ -0.0173287462435580, -0.0210595376585808, 0.0124984169890908 ] - [ -0.0074715492306025, 0.0176771423604461, -0.0230585036388575 ] - [ 0.0194514270005161, -0.0223214223843261, -0.0048369505252896 ] - [ -0.0038754442468585, 0.0233045382339138, -0.0184899818710982 ] - [ 0.0015881647054058, 0.0145953369493845, -0.0261620693409836 ] - [ -0.0149958591395886, 0.0230362734921930, -0.0120189147704152 ] - [ 0.0196780001647214, -0.0226341805896711, -0.0006856956696505 ] - [ -0.0174123761746162, -0.0019695950302578, -0.0243501509516972 ] - [ -0.0005223548532195, 0.0244743193433247, -0.0173417080499090 ] - [ -0.0158945261984309, 0.0253299622939176, -0.0023993847369912 ] - [ 0.0126050386512069, 0.0016751283152030, -0.0271718042413305 ] - [ -0.0047131648084383, 0.0059572087577996, -0.0290223662251115 ] - [ -0.0156265758980169, -0.0255950095146238, -0.0008400081248604 ] - [ -0.0014086877619152, -0.0269100022028741, 0.0131858780606656 ] - [ -0.0145160407422625, 0.0259237451577168, -0.0041525893327813 ] - [ -0.0203590770734652, -0.0040225760544181, 0.0216639530696299 ] - [ -0.0013255349315613, -0.0046844434351500, 0.0296023469820906 ] - [ 0.0039385515162812, 0.0296456546901175, -0.0023712802339478 ] - [ -0.0149472183614706, 0.0219827337328223, 0.0139046783812626 ] - [ 0.0165260688993832, -0.0181015716143338, 0.0172980389589104 ] - [ -0.0157254957272859, 0.0006694258583802, -0.0255393941422118 ] - [ 0.0074176281181125, 0.0088539364547418, 0.0276873003804412 ] - [ -0.0074727411149603, -0.0283516822861642, 0.0063513976236089 ] - [ -0.0115221143183195, 0.0207035415555425, -0.0184012023708643 ] - [ 0.0182802233494919, -0.0218517896324906, -0.0093985490449360 ] - [ 0.0221856122679970, 0.0195782816081825, 0.0049486864484229 ] - [ 0.0232422523412485, -0.0188071225032939, -0.0024677619925401 ] - [ -0.0042660912105600, -0.0190186069146329, -0.0228055488162390 ] - [ 0.0013783443486034, -0.0165915169033483, -0.0249563966490073 ] - [ 0.0007202313138355, 0.0098736170153101, -0.0283194801133345 ] - [ 0.0240440439323363, -0.0088478238958575, 0.0156076892488213 ] - [ -0.0137309589610072, -0.0252254139980599, -0.0086682901795925 ] - [ 0.0212931884421310, 0.0132128909218187, 0.0164930179001910 ] - [ 0.0145099809632188, 0.0128554908344052, -0.0228953446764522 ] - [ -0.0237940773630070, -0.0162939205186605, -0.0082674080929159 ] - [ 0.0017077710899283, -0.0171900120209573, 0.0245272706313554 ] - [ 0.0136224277808113, 0.0264445751514968, -0.0038876607893974 ] - [ -0.0081265128582779, -0.0097338865937139, -0.0271884394650550 ] - [ -0.0093290229779412, 0.0259815608652458, -0.0117442677627247 ] - [ 0.0235675153033901, -0.0010864980360557, 0.0185308322652309 ] - [ 0.0120249695801271, 0.0139201542734296, -0.0236987217292608 ] - [ 0.0295653340118755, 0.0050541669577708, 0.0005885755085096 ] - [ -0.0279670307742789, -0.0108245421596973, 0.0008212653063868 ] - [ -0.0171529852164726, -0.0010081037454894, -0.0245918446848097 ] - [ 0.0111054244121326, -0.0185632850413845, 0.0207863897081413 ] - [ 0.0050326063847772, -0.0084408921194745, 0.0283447387217327 ] - [ -0.0076152879741177, 0.0107841573011807, 0.0269389929354208 ] - [ 0.0101796794499733, 0.0183380077704532, -0.0214497458564568 ] - [ -0.0015258628913920, 0.0275758977426277, 0.0117150162665194 ] - [ -0.0034408743397123, 0.0026866623982202, -0.0296806709650624 ] - [ 0.0174872519299052, -0.0193147419724439, -0.0148706678558140 ] - [ 0.0038034093056208, 0.0140034290057524, -0.0262571524300479 ] - [ -0.0275970382199687, -0.0114462690727410, 0.0027177942894931 ] - [ 0.0212336695290817, 0.0146863257323255, 0.0152788453364049 ] - [ 0.0189963026769774, -0.0194002950553229, -0.0127580968945637 ] - [ -0.0229095453287455, -0.0185989362041989, -0.0054066907533438 ] - [ -0.0291220444763976, 0.0038750131678927, -0.0060737795863350 ] - [ 0.0152720786705740, -0.0193530950815337, -0.0170944822631432 ] - [ -0.0007939595661950, -0.0200953670157744, -0.0222608592086778 ] - [ -0.0231813594388533, -0.0090799358318951, 0.0167385584760264 ] - [ 0.0209863164546118, -0.0001723669651495, -0.0214369963216915 ] - [ 0.0226589742976359, -0.0116425978764458, 0.0158436358979388 ] - [ -0.0061007494933349, 0.0086734580632157, 0.0280633565498715 ] - [ -0.0174805259675331, -0.0225442925683462, -0.0092836460774425 ] - [ -0.0284627037037494, -0.0075041869891113, 0.0057932439535225 ] - [ -0.0083223669042774, -0.0206452210267657, -0.0201125099842506 ] - [ -0.0162809857895101, 0.0007529774761023, -0.0251865544813548 ] - [ 0.0298774992418823, -0.0021683053435199, -0.0016228034349801 ] - [ 0.0087595809673226, -0.0108884142152985, 0.0265464155236259 ] - [ 0.0224845326317038, -0.0197879996178937, 0.0016973106539714 ] - [ 0.0230263838145507, 0.0072075000822810, -0.0178280001960096 ] - [ -0.0089577714840414, -0.0215356271375943, -0.0188673022403895 ] - # 3 - [ -0.0288478231947464, 0.0076908319438088, 0.0029418023279513 ] - [ 0.0215587759399182, 0.0097262927416142, -0.0184558502778069 ] - [ 0.0108964994444152, -0.0279377606242347, -0.0008647723173290 ] - [ -0.0015640914885640, -0.0258696167422200, -0.0151101471675841 ] - [ 0.0092755595283343, 0.0271029628791586, -0.0089102973355146 ] - [ -0.0072365229416401, -0.0273711148030893, -0.0099224397277697 ] - [ -0.0203621960547379, 0.0092194970223037, -0.0200095438849603 ] - [ 0.0101807830596643, 0.0243918919395212, 0.0141910980513409 ] - [ -0.0066223984719870, -0.0199780757198703, -0.0213780337966182 ] - [ -0.0283449621912011, 0.0000407716844828, -0.0098265688848716 ] - [ 0.0232570746775194, 0.0169707147782161, 0.0084322783019017 ] - [ -0.0090231693286999, 0.0156250690608927, -0.0239674702901233 ] - 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