# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/efca114e-9199-4d16-acc8-a186df077e6a/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 Li3BiS3 / R-3 (148) / materials id 753720](https://mdr.nims.go.jp/datasets/276e4fd3-ea47-4204-87ca-7aeb613b6b2a) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.523185955933941, 2.034112360063566, 6.499187096666660 ] # a - [ -3.523185955933934, 2.034112360063566, 6.499187096666660 ] # b - [ 0.000000000000004, -4.068224720127138, 6.499187096666660 ] # c points: - symbol: Li # 1 coordinates: [ 0.913517594898985, 0.315438776214842, 0.631390563064817 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.684561223785159, 0.368609436935184, 0.086482405101016 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.631390563064817, 0.913517594898986, 0.315438776214841 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.368609436935183, 0.086482405101017, 0.684561223785159 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.315438776214842, 0.631390563064817, 0.913517594898985 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.086482405101016, 0.684561223785160, 0.368609436935183 ] mass: 6.941000 - symbol: Bi # 7 coordinates: [ 0.831555862043106, 0.831555862043106, 0.831555862043106 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.168444137956894, 0.168444137956895, 0.168444137956894 ] mass: 208.980400 - symbol: S # 9 coordinates: [ 0.955422213572179, 0.578630057014976, 0.226776158435624 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.773223841564375, 0.044577786427822, 0.421369942985024 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.578630057014974, 0.226776158435626, 0.955422213572179 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.421369942985024, 0.773223841564376, 0.044577786427821 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.226776158435624, 0.955422213572180, 0.578630057014975 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.044577786427820, 0.421369942985026, 0.773223841564375 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.141917005305347, 0.081935821215628, 0.051288465522757 ] # a* - [ -0.141917005305347, 0.081935821215628, 0.051288465522757 ] # b* - [ 0.000000000000000, -0.163871642431255, 0.051288465522757 ] # c*unit_cell: lattice: - [ 7.046371911867876, 0.000000000000000, 0.000000000000000 ] # a - [ -3.523185955933938, 6.102337080190704, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.497561290000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.626735283506104, 0.655391748328064, 0.286782311392881 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.638010201844706, 0.960068616839437, 0.046551021940453 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.344608251671936, 0.971343535178040, 0.286782311392881 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.322058414994730, 0.361989798155294, 0.046551021940453 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.028656464821961, 0.373264716493896, 0.286782311392881 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.039931383160563, 0.677941585005270, 0.046551021940453 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.293401950172771, 0.988725081661397, 0.620115644726214 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.304676868511373, 0.293401950172771, 0.379884355273786 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.011274918338603, 0.304676868511373, 0.620115644726214 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 10 coordinates: [ 0.988725081661397, 0.695323131488627, 0.379884355273786 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 11 coordinates: [ 0.695323131488627, 0.706598049827229, 0.620115644726214 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 12 coordinates: [ 0.706598049827229, 0.011274918338603, 0.379884355273786 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 13 coordinates: [ 0.960068616839437, 0.322058414994730, 0.953448978059548 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.971343535178040, 0.626735283506104, 0.713217688607120 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.677941585005270, 0.638010201844706, 0.953448978059548 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.655391748328064, 0.028656464821961, 0.713217688607120 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.361989798155294, 0.039931383160563, 0.953448978059548 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.373264716493896, 0.344608251671936, 0.713217688607120 ] mass: 6.941000 reduced_to: 6 - symbol: Bi # 19 coordinates: [ 0.666666666666667, 0.333333333333333, 0.164889195376439 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.168444137956894 ] mass: 208.980400 reduced_to: 20 - symbol: Bi # 21 coordinates: [ 0.333333333333333, 0.666666666666667, 0.498222528709773 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 22 coordinates: [ 0.666666666666667, 0.333333333333333, 0.501777471290227 ] mass: 208.980400 reduced_to: 20 - symbol: Bi # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.831555862043106 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 24 coordinates: [ 0.333333333333333, 0.666666666666667, 0.835110804623560 ] mass: 208.980400 reduced_to: 20 - symbol: S # 25 coordinates: [ 0.701812737231253, 0.026833317905302, 0.253609476340926 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.693499984571968, 0.658353914007383, 0.079723856992407 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.325020580674048, 0.298187262768747, 0.253609476340926 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.341646085992617, 0.035146070564586, 0.079723856992407 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.973166682094698, 0.674979419325951, 0.253609476340926 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.964853929435413, 0.306500015428032, 0.079723856992407 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.368479403897920, 0.360166651238635, 0.586942809674259 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.360166651238635, 0.991687247340716, 0.413057190325741 ] mass: 32.065000 reduced_to: 26 - symbol: S # 33 coordinates: [ 0.991687247340716, 0.631520596102080, 0.586942809674259 ] mass: 32.065000 reduced_to: 27 - symbol: S # 34 coordinates: [ 0.008312752659284, 0.368479403897920, 0.413057190325741 ] mass: 32.065000 reduced_to: 28 - symbol: S # 35 coordinates: [ 0.639833348761365, 0.008312752659284, 0.586942809674259 ] mass: 32.065000 reduced_to: 29 - symbol: S # 36 coordinates: [ 0.631520596102080, 0.639833348761365, 0.413057190325741 ] mass: 32.065000 reduced_to: 30 - symbol: S # 37 coordinates: [ 0.035146070564586, 0.693499984571968, 0.920276143007593 ] mass: 32.065000 reduced_to: 25 - symbol: S # 38 coordinates: [ 0.026833317905301, 0.325020580674048, 0.746390523659074 ] mass: 32.065000 reduced_to: 26 - symbol: S # 39 coordinates: [ 0.658353914007383, 0.964853929435413, 0.920276143007593 ] mass: 32.065000 reduced_to: 27 - symbol: S # 40 coordinates: [ 0.674979419325951, 0.701812737231253, 0.746390523659074 ] mass: 32.065000 reduced_to: 28 - symbol: S # 41 coordinates: [ 0.306500015428032, 0.341646085992617, 0.920276143007593 ] mass: 32.065000 reduced_to: 29 - symbol: S # 42 coordinates: [ 0.298187262768747, 0.973166682094698, 0.746390523659074 ] mass: 32.065000 reduced_to: 30supercell: lattice: - [ 7.046371911867876, 0.000000000000000, 0.000000000000000 ] # a - [ -3.523185955933938, 6.102337080190704, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.497561290000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.626735283506104, 0.655391748328064, 0.286782311392881 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.638010201844706, 0.960068616839437, 0.046551021940453 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.344608251671936, 0.971343535178040, 0.286782311392881 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.322058414994730, 0.361989798155294, 0.046551021940453 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.028656464821961, 0.373264716493896, 0.286782311392881 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.039931383160563, 0.677941585005270, 0.046551021940453 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.293401950172771, 0.988725081661397, 0.620115644726214 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.304676868511373, 0.293401950172771, 0.379884355273786 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.011274918338603, 0.304676868511373, 0.620115644726214 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 10 coordinates: [ 0.988725081661397, 0.695323131488627, 0.379884355273786 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 11 coordinates: [ 0.695323131488627, 0.706598049827229, 0.620115644726214 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 12 coordinates: [ 0.706598049827229, 0.011274918338603, 0.379884355273786 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 13 coordinates: [ 0.960068616839437, 0.322058414994730, 0.953448978059548 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.971343535178040, 0.626735283506104, 0.713217688607120 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.677941585005270, 0.638010201844706, 0.953448978059548 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.655391748328064, 0.028656464821961, 0.713217688607120 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.361989798155294, 0.039931383160563, 0.953448978059548 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.373264716493896, 0.344608251671936, 0.713217688607120 ] mass: 6.941000 reduced_to: 6 - symbol: Bi # 19 coordinates: [ 0.666666666666667, 0.333333333333333, 0.164889195376439 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.168444137956894 ] mass: 208.980400 reduced_to: 20 - symbol: Bi # 21 coordinates: [ 0.333333333333333, 0.666666666666667, 0.498222528709773 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 22 coordinates: [ 0.666666666666667, 0.333333333333333, 0.501777471290227 ] mass: 208.980400 reduced_to: 20 - symbol: Bi # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.831555862043106 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 24 coordinates: [ 0.333333333333333, 0.666666666666667, 0.835110804623560 ] mass: 208.980400 reduced_to: 20 - symbol: S # 25 coordinates: [ 0.701812737231253, 0.026833317905302, 0.253609476340926 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.693499984571968, 0.658353914007383, 0.079723856992407 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.325020580674048, 0.298187262768747, 0.253609476340926 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.341646085992617, 0.035146070564586, 0.079723856992407 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.973166682094698, 0.674979419325951, 0.253609476340926 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.964853929435413, 0.306500015428032, 0.079723856992407 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.368479403897920, 0.360166651238635, 0.586942809674259 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.360166651238635, 0.991687247340716, 0.413057190325741 ] mass: 32.065000 reduced_to: 26 - symbol: S # 33 coordinates: [ 0.991687247340716, 0.631520596102080, 0.586942809674259 ] mass: 32.065000 reduced_to: 27 - symbol: S # 34 coordinates: [ 0.008312752659284, 0.368479403897920, 0.413057190325741 ] mass: 32.065000 reduced_to: 28 - symbol: S # 35 coordinates: [ 0.639833348761365, 0.008312752659284, 0.586942809674259 ] mass: 32.065000 reduced_to: 29 - symbol: S # 36 coordinates: [ 0.631520596102080, 0.639833348761365, 0.413057190325741 ] mass: 32.065000 reduced_to: 30 - symbol: S # 37 coordinates: [ 0.035146070564586, 0.693499984571968, 0.920276143007593 ] mass: 32.065000 reduced_to: 25 - symbol: S # 38 coordinates: [ 0.026833317905301, 0.325020580674048, 0.746390523659074 ] mass: 32.065000 reduced_to: 26 - symbol: S # 39 coordinates: [ 0.658353914007383, 0.964853929435413, 0.920276143007593 ] mass: 32.065000 reduced_to: 27 - symbol: S # 40 coordinates: [ 0.674979419325951, 0.701812737231253, 0.746390523659074 ] mass: 32.065000 reduced_to: 28 - symbol: S # 41 coordinates: [ 0.306500015428032, 0.341646085992617, 0.920276143007593 ] mass: 32.065000 reduced_to: 29 - symbol: S # 42 coordinates: [ 0.298187262768747, 0.973166682094698, 0.746390523659074 ] mass: 32.065000 reduced_to: 30nac: born_effective_charge: - # 1 (Li) - [ 0.577784250362026, 0.100539207178050, -0.212966102968652 ] - [ 0.103543250035184, 1.491592258209402, -0.188827389035646 ] - [ -0.024370402597852, -0.007964534374899, 1.361811620000000 ] - # 2 (Li) - [ 1.174769960040852, -0.448213110220621, -0.057046264350829 ] - [ -0.445209067363472, 0.894606548530576, 0.278847749833646 ] - [ 0.005287712200949, 0.025087654937644, 1.361811620000000 ] - # 3 (Li) - [ 1.351510552454263, 0.343167838756857, 0.270012367319481 ] - [ 0.346171881614002, 0.717865956117165, -0.090020360798000 ] - [ 0.019082690396903, -0.017123120562745, 1.361811620000000 ] - # 4 (Li) - [ 1.351510552454263, 0.343167838756857, 0.270012367319481 ] - [ 0.346171881614002, 0.717865956117165, -0.090020360798000 ] - [ 0.019082690396903, -0.017123120562745, 1.361811620000000 ] - # 5 (Li) - [ 1.174769960040852, -0.448213110220621, -0.057046264350829 ] - [ -0.445209067363472, 0.894606548530576, 0.278847749833646 ] - [ 0.005287712200949, 0.025087654937644, 1.361811620000000 ] - # 6 (Li) - [ 0.577784250362026, 0.100539207178050, -0.212966102968652 ] - [ 0.103543250035184, 1.491592258209402, -0.188827389035646 ] - [ -0.024370402597852, -0.007964534374899, 1.361811620000000 ] - # 7 (Bi) - [ 4.818525209285714, -0.012218351428571, -0.000000000000000 ] - [ 0.012218351428571, 4.818525209285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.435254010000000 ] - # 8 (Bi) - [ 4.818525209285714, -0.012218351428571, -0.000000000000000 ] - [ 0.012218351428571, 4.818525209285714, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.435254010000000 ] - # 9 (S) - [ -3.012799084488790, 0.665143510774341, 0.406367500997450 ] - [ 0.653993900298139, -2.268927563606450, 0.738487214998039 ] - [ 0.403524482465914, 0.652737951897071, -2.506896290000000 ] - # 10 (S) - [ -1.883692189291433, -0.002103730412095, -0.842732439057047 ] - [ -0.013253340888273, -3.398034458803807, -0.017319028362837 ] - [ -0.767049889590046, 0.023093476915921, -2.506896290000000 ] - # 11 (S) - [ -3.026098698362636, -0.646315364647960, 0.436364938059597 ] - [ -0.657464975124152, -2.255627949732602, -0.721168186635203 ] - [ 0.363525407124132, -0.675831428812991, -2.506896290000000 ] - # 12 (S) - [ -3.026098698362636, -0.646315364647960, 0.436364938059597 ] - [ -0.657464975124152, -2.255627949732602, -0.721168186635203 ] - [ 0.363525407124132, -0.675831428812991, -2.506896290000000 ] - # 13 (S) - [ -1.883692189291433, -0.002103730412095, -0.842732439057047 ] - [ -0.013253340888273, -3.398034458803807, -0.017319028362837 ] - [ -0.767049889590046, 0.023093476915921, -2.506896290000000 ] - # 14 (S) - [ -3.012799084488790, 0.665143510774341, 0.406367500997450 ] - [ 0.653993900298139, -2.268927563606450, 0.738487214998039 ] - [ 0.403524482465914, 0.652737951897071, -2.506896290000000 ] dielectric_constant: - [ 6.805278630000001, 0.000001830000000, 0.000000000000000 ] - [ -0.000001830000000, 6.805278630000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.501477960000000 ] 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: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17, 18, 19, 20, 21, 22 ] - atom: 2 pair_distance: 5.13652916 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 23, 24, 25, 26, 27, 28 ] - atom: 3 pair_distance: 3.65162364 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 29, 30, 31, 32, 33, 34 ] - 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