# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/d9a2d206-29f9-49a0-a248-3ba95c165db0/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 LiTl2GaF6 / Fm-3m (225) / materials id 989577](https://mdr.nims.go.jp/datasets/82a3f6e4-97b8-4114-b1fb-52141c205076) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.086272124999999, 4.086272124999999 ] # a - [ 4.086272124999999, 0.000000000000000, 4.086272124999999 ] # b - [ 4.086272124999999, 4.086272124999999, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Tl # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: F # 5 coordinates: [ 0.264353214323562, 0.735646785676438, 0.735646785676438 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.264353214323562, 0.264353214323562, 0.735646785676438 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.735646785676438, 0.735646785676438, 0.264353214323562 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.264353214323562, 0.735646785676438, 0.264353214323562 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.735646785676438, 0.264353214323562, 0.735646785676438 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.735646785676438, 0.264353214323562, 0.264353214323562 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.122360915941202, 0.122360915941202, 0.122360915941202 ] # a* - [ 0.122360915941202, -0.122360915941202, 0.122360915941202 ] # b* - [ 0.122360915941202, 0.122360915941202, -0.122360915941202 ] # c*unit_cell: lattice: - [ 8.172544249999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.172544249999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.172544249999998 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Ga # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.735646785676438, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.764353214323562 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.735646785676438 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.764353214323562, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.235646785676438, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.264353214323562, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.735646785676438, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.264353214323562 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.235646785676438 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.264353214323562, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.735646785676438, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.264353214323562, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.235646785676438, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264353214323562 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.235646785676438 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.764353214323562, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.235646785676438, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.764353214323562, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.235646785676438, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.764353214323562 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.735646785676438 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.000000000000000, 0.264353214323562, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.735646785676438, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.764353214323562, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22supercell: lattice: - [ 8.172544249999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.172544249999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.172544249999998 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 12 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Ga # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.735646785676438, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.764353214323562 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.735646785676438 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.764353214323562, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.235646785676438, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.264353214323562, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.735646785676438, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.264353214323562 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.235646785676438 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.264353214323562, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.735646785676438, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.264353214323562, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.235646785676438, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264353214323562 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.235646785676438 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.764353214323562, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.235646785676438, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.764353214323562, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.235646785676438, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.764353214323562 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.735646785676438 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.000000000000000, 0.264353214323562, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.735646785676438, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.764353214323562, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22nac: born_effective_charge: - # 1 (Li) - [ 1.301599070000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.301599070000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.301599070000005 ] - # 2 (Tl) - [ 1.901474179999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.901474179999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.901474179999997 ] - # 3 (Tl) - [ 1.901474179999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.901474179999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.901474179999997 ] - # 4 (Ga) - [ 3.007106270000008, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.007106270000008, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.007106270000008 ] - # 5 (F) - [ -1.298567170000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.378629839999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.378629839999999 ] - # 6 (F) - [ -1.378629839999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.378629839999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.298567170000004 ] - # 7 (F) - [ -1.378629839999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.378629839999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.298567170000004 ] - # 8 (F) - [ -1.378629839999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.298567170000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.378629839999999 ] - # 9 (F) - [ -1.378629839999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.298567170000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.378629839999999 ] - # 10 (F) - [ -1.298567170000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.378629839999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.378629839999999 ] dielectric_constant: - [ 3.253336270000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.253336270000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.253336270000002 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0051193846208863, -0.0080831410157496, 0.0029077022583030 ] - [ -0.0008085782813739, -0.0098865176430804, 0.0012660845374424 ] - [ -0.0036372466737188, 0.0093013061258839, 0.0005061037315763 ] - [ -0.0054433265099954, -0.0049443229821885, -0.0067767150414772 ] - [ 0.0054165722299776, -0.0071809072960413, 0.0043698187242833 ] - [ 0.0090731366124207, -0.0020726848752106, -0.0036581647612463 ] - [ 0.0057897283500864, 0.0078831633811695, 0.0020820136257947 ] - [ -0.0089355026055920, -0.0036925649473714, -0.0025537731486767 ] - [ 0.0001402599998570, -0.0036007830025391, 0.0093281664276033 ] - [ 0.0060841188628110, -0.0077349548623848, 0.0017759422682219 ] - [ -0.0020562363713924, 0.0078613742260822, -0.0058284378063469 ] - [ 0.0011004339617362, 0.0099391838077724, -0.0000408696852551 ] - [ -0.0015713046259393, 0.0093474230526204, 0.0031869552942962 ] - [ -0.0085860379117569, -0.0018576964984777, -0.0047779615629908 ] - [ -0.0031272109065756, 0.0022733852734191, -0.0092223788332727 ] - 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