# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/441b6e84-cd03-47b5-83f4-d7822fd83e33/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 Na2H6Pt / Fm-3m (225) / materials id 690785](https://mdr.nims.go.jp/datasets/1bf2b16c-5adf-41f5-9fbb-d9dbdc3c77d1) ## 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, 3.571555075000000, 3.571555075000000 ] # a - [ 3.571555075000000, 0.000000000000000, 3.571555075000000 ] # b - [ 3.571555075000000, 3.571555075000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: H # 3 coordinates: [ 0.230224065528908, 0.769775934471092, 0.769775934471092 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.769775934471092, 0.230224065528908, 0.769775934471092 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.230224065528908, 0.230224065528908, 0.769775934471092 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.769775934471092, 0.230224065528908, 0.230224065528908 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.230224065528908, 0.769775934471092, 0.230224065528908 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.769775934471092, 0.769775934471092, 0.230224065528908 ] mass: 1.007940 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.139995041235644, 0.139995041235644, 0.139995041235644 ] # a* - [ 0.139995041235644, -0.139995041235644, 0.139995041235644 ] # b* - [ 0.139995041235644, 0.139995041235644, -0.139995041235644 ] # c*unit_cell: lattice: - [ 7.143110149999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.143110149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.143110149999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.769775934471092, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.269775934471092, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.730224065528908 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.230224065528908, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.730224065528908, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769775934471092 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.769775934471092, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.769775934471092, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.230224065528908 ] mass: 1.007940 reduced_to: 11 - symbol: H # 18 coordinates: [ 0.230224065528908, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.230224065528908, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.269775934471092 ] mass: 1.007940 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.269775934471092, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.269775934471092, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230224065528908 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.730224065528908, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.730224065528908, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.269775934471092 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.269775934471092, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.769775934471092, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.730224065528908 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.730224065528908, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.230224065528908, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.769775934471092 ] mass: 1.007940 reduced_to: 14 - symbol: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33supercell: lattice: - [ 7.143110149999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.143110149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.143110149999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.769775934471092, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.269775934471092, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.730224065528908 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.230224065528908, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.730224065528908, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769775934471092 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.769775934471092, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.769775934471092, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.230224065528908 ] mass: 1.007940 reduced_to: 11 - symbol: H # 18 coordinates: [ 0.230224065528908, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.230224065528908, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.269775934471092 ] mass: 1.007940 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.269775934471092, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.269775934471092, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230224065528908 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.730224065528908, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.730224065528908, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.269775934471092 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.269775934471092, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.769775934471092, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.730224065528908 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.730224065528908, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.230224065528908, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.769775934471092 ] mass: 1.007940 reduced_to: 14 - symbol: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33nac: born_effective_charge: - # 1 (Na) - [ 1.013542572222221, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.013542572222221, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.013542572222221 ] - # 2 (Na) - [ 1.013542572222221, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.013542572222221, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.013542572222221 ] - # 3 (H) - [ -0.891465547777778, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.137483302222222, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.137483302222222 ] - # 4 (H) - [ 0.137483302222222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.891465547777778, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.137483302222222 ] - # 5 (H) - [ 0.137483302222222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.137483302222222, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.891465547777778 ] - # 6 (H) - [ -0.891465547777778, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.137483302222222, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.137483302222222 ] - # 7 (H) - [ 0.137483302222222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.891465547777778, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.137483302222222 ] - # 8 (H) - [ 0.137483302222222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.137483302222222, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.891465547777778 ] - # 9 (Pt) - [ -0.794087257777776, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.794087257777776, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.794087257777776 ] dielectric_constant: - [ 3.520929469999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.520929469999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.520929469999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0022228828829763, 0.0009205242820494, 0.0097062570919345 ] - [ -0.0029891267227166, -0.0043931378048518, -0.0084714497970019 ] - [ -0.0005552289798962, 0.0025035014961685, 0.0096656195372343 ] - [ 0.0085209238337818, 0.0019592799755974, 0.0048533574972499 ] - [ -0.0006470005253425, 0.0076619265426509, 0.0063934554018330 ] - [ 0.0045996042927409, -0.0017212284987369, -0.0087109708302425 ] - [ 0.0050986432492170, -0.0027182798772158, -0.0081617885004659 ] - [ 0.0079190182260406, 0.0058560685141863, 0.0017307836065761 ] - [ 0.0059863444711656, -0.0055193991666951, -0.0058051625912829 ] - [ -0.0063812772922854, -0.0022913687054846, -0.0073504373730064 ] - [ 0.0058321937151280, -0.0051756953615026, -0.0062608061776534 ] - [ -0.0000581797978596, -0.0095756738611394, -0.0028815074555191 ] - [ -0.0061428197918499, 0.0018060406648864, 0.0076814049575344 ] - [ 0.0045244782658550, -0.0046755467674377, 0.0075939685835081 ] - [ -0.0049452016157896, 0.0004937363070670, -0.0086776267169241 ] - [ -0.0027084825411456, 0.0080027382362697, 0.0053497946732614 ] - [ -0.0058952800982330, 0.0052213530781413, 0.0061630466975971 ] - [ 0.0032771091894775, -0.0094112604213133, -0.0008298991760835 ] - [ -0.0014470746290562, 0.0013264123871723, -0.0098054375321603 ] - 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[ -0.0003879436901372, -0.0094451358832942, 0.0032617338701051 ] - [ -0.0098108804662618, 0.0018929686904526, 0.0004040965400605 ] - # 2 - [ -0.0031999464022113, 0.0055957872793342, 0.0076450969743632 ] - [ 0.0003073272233983, -0.0099482715109484, 0.0009682168776726 ] - [ 0.0082738733525710, 0.0019736375953164, 0.0052581150983950 ] - [ -0.0035853994115430, -0.0053748798644560, -0.0076325341468200 ] - [ 0.0045129537515322, 0.0049895880726986, -0.0073984633067493 ] - [ 0.0071951563411649, 0.0014442218691526, -0.0067929337122378 ] - [ -0.0052292899084050, 0.0075948869186743, -0.0038693952688248 ] - [ 0.0019069034417104, 0.0036023850798741, -0.0091316231306539 ] - [ 0.0056895023045251, 0.0081106431060297, 0.0013590555299239 ] - [ -0.0056606277078391, 0.0002639392814986, -0.0082393950026034 ] - [ -0.0045470026321896, 0.0088687218039877, -0.0008188654506902 ] - [ -0.0018352405814585, -0.0097585769606253, -0.0011840894019124 ] - [ -0.0048948606583871, 0.0086623334797057, -0.0010021565852417 ] - 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