# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/0bbe5faa-4064-4fd5-81ea-2e8c74c2315c/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 Rb2PdCl6 / Fm-3m (225) / materials id 28145](https://mdr.nims.go.jp/datasets/0df684e5-ee00-469e-8138-ff0906aa8a14) ## 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, 4.928783650000000, 4.928783650000000 ] # a - [ 4.928783650000000, 0.000000000000000, 4.928783650000000 ] # b - [ 4.928783650000000, 4.928783650000000, 0.000000000000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.234710837212779, 0.234710837212779, 0.765289162787221 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.234710837212779, 0.765289162787221, 0.765289162787221 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.765289162787221, 0.234710837212779, 0.234710837212779 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.765289162787221, 0.765289162787221, 0.234710837212779 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.765289162787221, 0.234710837212779, 0.765289162787221 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.234710837212779, 0.765289162787221, 0.234710837212779 ] mass: 35.453000 - symbol: Rb # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 - symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ -0.101444907203423, 0.101444907203423, 0.101444907203423 ] # a* - [ 0.101444907203423, -0.101444907203423, 0.101444907203423 ] # b* - [ 0.101444907203423, 0.101444907203423, -0.101444907203423 ] # c*unit_cell: lattice: - [ 9.857567299999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.857567299999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.857567299999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.734710837212779 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.765289162787221, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.234710837212779, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.765289162787221 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.265289162787221, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.734710837212779, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.234710837212779 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.765289162787221, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.234710837212779, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.265289162787221 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.765289162787221, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.234710837212779, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.234710837212779 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.265289162787221, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.734710837212779, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.265289162787221 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.265289162787221, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.734710837212779, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.734710837212779 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.265289162787221, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.734710837212779, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.765289162787221 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.765289162787221, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.234710837212779, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Rb # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Pd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33supercell: lattice: - [ 9.857567299999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.857567299999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.857567299999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.734710837212779 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.765289162787221, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.234710837212779, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.765289162787221 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.265289162787221, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.734710837212779, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.234710837212779 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.765289162787221, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.234710837212779, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.265289162787221 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.765289162787221, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.500000000000000, 0.234710837212779, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.234710837212779 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.265289162787221, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.734710837212779, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.265289162787221 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.265289162787221, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.000000000000000, 0.734710837212779, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.734710837212779 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.265289162787221, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.734710837212779, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.765289162787221 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.765289162787221, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.000000000000000, 0.234710837212779, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Rb # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 29 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 31 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Pd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33nac: born_effective_charge: - # 1 (Cl) - [ -0.243599221111109, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.243599221111109, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.370909531111113 ] - # 2 (Cl) - [ -1.370909531111113, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.243599221111109, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.243599221111109 ] - # 3 (Cl) - [ -1.370909531111113, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.243599221111109, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.243599221111109 ] - # 4 (Cl) - [ -0.243599221111109, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.243599221111109, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.370909531111113 ] - # 5 (Cl) - [ -0.243599221111109, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.370909531111113, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.243599221111109 ] - # 6 (Cl) - [ -0.243599221111109, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.370909531111113, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.243599221111109 ] - # 7 (Rb) - [ 1.264165758888888, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.264165758888888, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.264165758888888 ] - # 8 (Rb) - [ 1.264165758888888, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.264165758888888, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.264165758888888 ] - # 9 (Pd) - [ 1.187884428888888, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.187884428888888, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.187884428888888 ] dielectric_constant: - [ 3.747283439999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.747283439999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.747283439999998 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0009646230901091, 0.0094888004448740, 0.0030053566196688 ] - [ 0.0017789080717122, -0.0096079091084769, 0.0021268682694618 ] - [ -0.0004496081705744, 0.0062028546589889, -0.0078308649951594 ] - [ 0.0009486629850131, 0.0063896297899238, 0.0076336537574470 ] - [ 0.0094481090128793, 0.0003103957632250, -0.0032614246198433 ] - [ -0.0038815943948919, 0.0049169229881996, -0.0077946836550086 ] - [ -0.0085884742988521, -0.0038803415437852, -0.0033438090139140 ] - [ 0.0048466793562690, -0.0058042808139479, -0.0065437010514198 ] - [ 0.0026532807296848, -0.0092434681173023, 0.0027419698273136 ] - [ -0.0032286986128398, -0.0002633652107853, 0.0094607686808839 ] - [ -0.0050321557658320, 0.0007936860536653, -0.0086050840086905 ] - [ -0.0014696155849334, -0.0055687745401518, 0.0081748993971473 ] - [ -0.0047443735605060, 0.0049298146235844, -0.0072929998831390 ] - [ 0.0062516970633596, -0.0077616606096191, 0.0008203099469514 ] - [ -0.0042624446119909, 0.0087339554460760, -0.0023557563956548 ] - [ 0.0096925554603643, 0.0007253501990053, 0.0023512200527737 ] - [ 0.0088822162862514, 0.0023424079679416, -0.0039521334435941 ] - [ -0.0023593731683004, 0.0027129452167909, -0.0093313067950526 ] - [ 0.0050026934485108, -0.0052050300785881, 0.0069195895934095 ] - [ 0.0089878679967719, 0.0003652355536892, -0.0043686189880699 ] - [ -0.0071746487769649, 0.0062799766227190, 0.0030143504350519 ] - [ 0.0024146056060776, 0.0076786978326766, -0.0059335722260327 ] - [ -0.0038976701010589, -0.0081369425877869, 0.0043125784753869 ] - [ -0.0013568437807918, -0.0050413530992896, -0.0085289937204110 ] - [ 0.0077734297931419, 0.0031059195133880, 0.0054705624233207 ] - [ 0.0004807308633061, 0.0098545087095162, -0.0016302011934525 ] - [ 0.0082019733477113, 0.0040036206232321, 0.0040863987946192 ] - [ -0.0061626873857622, -0.0054439428279336, -0.0056907618709236 ] - [ -0.0022797088304743, -0.0001788940429200, -0.0097350359305791 ] - [ -0.0005468002714347, 0.0093891293789940, 0.0033978315096059 ] - [ 0.0071066595573627, -0.0040886339508554, -0.0057252477982755 ] - [ 0.0003446130243769, -0.0089286309741647, 0.0044900769247994 ] - [ -0.0087829226239406, 0.0029685829508792, -0.0037480375459193 ] - [ -0.0002365708995452, -0.0099631549225799, 0.0008243653305186 ] - [ -0.0024445388702373, -0.0094608943004251, 0.0021250197053397 ] - [ 0.0035352426000148, -0.0093129891753296, -0.0008776630214577 ] - # 2 - [ -0.0093838128526919, 0.0003557357736136, 0.0034376603097201 ] - [ -0.0077308490454467, 0.0063019395707243, 0.0007207847691621 ] - [ -0.0001378090875585, -0.0054356939590627, 0.0083925109376631 ] - [ -0.0045010238535186, -0.0024431254358092, -0.0085890582938387 ] - [ -0.0038246921044638, -0.0018378727045705, 0.0090550513100615 ] - [ 0.0029212065248099, 0.0026327096760241, -0.0091943130358487 ] - [ 0.0099987047279333, 0.0001554324495095, 0.0000417674184537 ] - [ -0.0042019925639688, 0.0088340651272626, 0.0020742593424241 ] - [ -0.0081681091977224, 0.0032403863975910, -0.0047730376206761 ] - [ -0.0039668284467355, 0.0002826626961059, -0.0091752042960579 ] - [ -0.0074914120890910, 0.0058943705082218, -0.0030224396144882 ] - [ -0.0017725533101424, 0.0019964501064393, -0.0096370245270624 ] - [ 0.0088530757510061, -0.0040876561793997, -0.0022167807076848 ] - [ 0.0065880312676471, 0.0001645503763965, 0.0075213540795612 ] - [ 0.0083810963558709, -0.0033831547231633, 0.0042791924463320 ] - [ -0.0015529433018770, 0.0094476894646093, 0.0028860926668190 ] - [ -0.0045807252535640, -0.0076409775695962, 0.0045422921451937 ] - [ -0.0062688807762244, 0.0062123345019445, 0.0047019181032249 ] - [ 0.0084222893003453, 0.0053328168560219, 0.0007912694366761 ] - [ 0.0055730265315700, 0.0018416730152144, 0.0080962717211966 ] - [ -0.0081314904059429, -0.0052698748844524, 0.0024712916623250 ] - [ -0.0008540220147631, 0.0002859045658111, -0.0099593626792857 ] - [ 0.0040213459687685, -0.0083550565905431, 0.0037445701980722 ] - [ -0.0048054591217710, 0.0043485976064731, 0.0076155933114869 ] - [ 0.0070721036479400, 0.0041095939867871, 0.0057529633456644 ] - [ 0.0009430712788964, -0.0099507494593943, 0.0003052896318013 ] - [ 0.0041915449454357, 0.0038826387264437, -0.0082070742344829 ] - [ 0.0003919581698205, -0.0067534789471395, -0.0073645699741162 ] - [ 0.0000005906223690, 0.0097592130834600, -0.0021812289294771 ] - 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