# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/e6c9d076-32e6-43b4-88d7-48c20ad01df7/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 Cs2NaAlH6 / Fm-3m (225) / materials id 989642](https://mdr.nims.go.jp/datasets/ddc49814-2151-4dc6-9ead-23e8469d6fc8) ## 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, 4.208070895000000, 4.208070895000000 ] # a - [ 4.208070895000000, 0.000000000000000, 4.208070895000000 ] # b - [ 4.208070895000000, 4.208070895000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: H # 5 coordinates: [ 0.212860196434071, 0.787139803565929, 0.787139803565929 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.212860196434071, 0.212860196434071, 0.787139803565929 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.787139803565929, 0.787139803565929, 0.212860196434071 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.212860196434071, 0.787139803565929, 0.212860196434071 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.787139803565929, 0.212860196434071, 0.787139803565929 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.787139803565929, 0.212860196434071, 0.212860196434071 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ -0.118819290947331, 0.118819290947331, 0.118819290947331 ] # a* - [ 0.118819290947331, -0.118819290947331, 0.118819290947331 ] # b* - [ 0.118819290947331, 0.118819290947331, -0.118819290947331 ] # c*unit_cell: lattice: - [ 8.416141789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.416141789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.416141789999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.787139803565929, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.712860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.787139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.712860196434071, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.287139803565929, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.212860196434071, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.787139803565929, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.212860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.287139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.212860196434071, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 27 coordinates: [ 0.500000000000000, 0.787139803565929, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 28 coordinates: [ 0.212860196434071, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 29 coordinates: [ 0.287139803565929, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.287139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.000000000000000, 0.712860196434071, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.287139803565929, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 34 coordinates: [ 0.712860196434071, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 35 coordinates: [ 0.287139803565929, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.712860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.787139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 38 coordinates: [ 0.000000000000000, 0.212860196434071, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.787139803565929, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 40 coordinates: [ 0.712860196434071, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22supercell: lattice: - [ 8.416141789999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.416141789999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.416141789999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.787139803565929, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.712860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.787139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.712860196434071, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.287139803565929, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.212860196434071, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.787139803565929, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.212860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.287139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.212860196434071, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 27 coordinates: [ 0.500000000000000, 0.787139803565929, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 28 coordinates: [ 0.212860196434071, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 29 coordinates: [ 0.287139803565929, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.287139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.000000000000000, 0.712860196434071, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.287139803565929, 0.500000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 34 coordinates: [ 0.712860196434071, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 35 coordinates: [ 0.287139803565929, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.712860196434071 ] mass: 1.007940 reduced_to: 18 - symbol: H # 37 coordinates: [ 0.500000000000000, 0.500000000000000, 0.787139803565929 ] mass: 1.007940 reduced_to: 19 - symbol: H # 38 coordinates: [ 0.000000000000000, 0.212860196434071, 0.000000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.787139803565929, 0.000000000000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 40 coordinates: [ 0.712860196434071, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22nac: born_effective_charge: - # 1 (Cs) - [ 1.102681257999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.102681257999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.102681257999998 ] - # 2 (Cs) - [ 1.102681257999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.102681257999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.102681257999998 ] - # 3 (Na) - [ 1.254546648000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.254546648000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.254546648000003 ] - # 4 (Al) - [ 2.079539988000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.079539988000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.079539988000001 ] - # 5 (H) - [ -1.155691191999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.807016692000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.807016692000000 ] - # 6 (H) - [ -0.807016692000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.807016692000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.155691191999999 ] - # 7 (H) - [ -0.807016692000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.807016692000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.155691191999999 ] - # 8 (H) - [ -0.807016692000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.155691191999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.807016692000000 ] - # 9 (H) - [ -0.807016692000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.155691191999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.807016692000000 ] - # 10 (H) - [ -1.155691191999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.807016692000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.807016692000000 ] dielectric_constant: - [ 3.940526620000005, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.940526620000005, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.940526620000005 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0043330962442337, -0.0072062728517665, 0.0054123847354102 ] - [ 0.0046975956639408, 0.0063338988853193, 0.0061493349143363 ] - [ -0.0076713444530756, 0.0035319896417466, -0.0053549531699970 ] - [ -0.0092847329862442, 0.0036997309082816, -0.0003251531646079 ] - [ 0.0052618825833117, 0.0008085866441271, 0.0084651508739290 ] - [ -0.0012605675485612, 0.0015055073631391, 0.0098053259525142 ] - [ -0.0059360398404291, 0.0058261672297594, -0.0055515048791941 ] - [ 0.0097266814845485, -0.0023219463012372, -0.0000152535999444 ] - [ -0.0081012416571634, 0.0058515139890299, 0.0003600939438908 ] - [ -0.0079180040825146, 0.0005614924798295, 0.0060819353452973 ] - [ -0.0088472527774036, -0.0032623331571722, 0.0033291591527500 ] - [ -0.0097877710251192, -0.0017928134316570, 0.0009926521843567 ] - [ 0.0023956069431121, -0.0090874533990161, 0.0034174929546121 ] - [ -0.0065509165030057, 0.0044991280614611, -0.0060698714695800 ] - [ -0.0084162456644560, 0.0024810153213377, -0.0047970169783744 ] - [ 0.0063512282649585, 0.0059053474046996, -0.0049788323486737 ] - [ -0.0067292623421665, 0.0026852986476297, 0.0068924741206143 ] - [ 0.0073406798954368, 0.0005472337932343, 0.0067686744528210 ] - [ 0.0012103215102888, 0.0013197985960286, -0.0098383562401274 ] - [ -0.0026703804407792, 0.0088550386025505, -0.0038022834782332 ] - [ 0.0066470834576878, 0.0008514093306797, 0.0074223570150030 ] - [ 0.0004178559949597, 0.0037618538626876, -0.0092560170636867 ] - [ 0.0033434912331777, -0.0017027536876653, -0.0092693956789430 ] - [ 0.0091911899722603, -0.0037179098835516, 0.0013035232992207 ] - [ 0.0037838171771945, -0.0057935083784747, 0.0072192789278509 ] - [ -0.0047688877655281, -0.0020780803858079, 0.0085404503036969 ] - [ -0.0062416732863037, 0.0070519016536656, 0.0033633610650763 ] - [ -0.0038589715966501, -0.0000233042176410, -0.0092253886167298 ] - [ -0.0072130497042958, 0.0007419610305175, -0.0068863203376369 ] - [ 0.0094589962206442, 0.0031537797255539, -0.0007622755017206 ] - [ 0.0070700225536728, -0.0054906964872505, -0.0044572450208008 ] - [ -0.0096631676225177, 0.0010430019725396, 0.0023527299854435 ] - [ -0.0092195193378899, 0.0021525418632039, 0.0032197867484398 ] - [ 0.0051336004884186, -0.0037102777455138, -0.0077382158845856 ] - [ 0.0005113469856543, 0.0095346558174097, 0.0029713402201360 ] - [ 0.0006603355015959, 0.0028866841331619, -0.0095514926446437 ] - [ 0.0098517266149164, -0.0017156500788939, -0.0000052451634373 ] - [ 0.0055410739378565, -0.0075187766408933, 0.0035727436851200 ] - [ 0.0092025309635709, -0.0011008800262389, 0.0037551946730291 ] - [ -0.0022179674787300, -0.0009915752151766, 0.0097003813768297 ] - # 2 - [ 0.0085665430014177, -0.0027198077647810, 0.0043837183677215 ] - [ -0.0076273460938929, 0.0030586308278296, 0.0056981022299558 ] - [ -0.0016810053568226, 0.0068752537914280, -0.0070643546268424 ] - [ 0.0009321190446595, 0.0045085304013845, -0.0088771790398963 ] - [ -0.0099076860237320, 0.0000778287542160, -0.0013534032437392 ] - [ 0.0004165343693424, -0.0079290691514426, 0.0060791744102960 ] - [ -0.0023187566625188, 0.0055176977700962, -0.0080111409211111 ] - [ -0.0019595183069931, 0.0091885165368918, -0.0034251207067524 ] - [ -0.0028103656261669, 0.0066537659591472, 0.0069158689698514 ] - [ 0.0086332632651883, -0.0026149954978629, 0.0043160820126715 ] - [ -0.0075724737648932, -0.0019712164535926, 0.0062267123567008 ] - [ 0.0059139907804941, -0.0037029216426478, 0.0071633151792059 ] - [ 0.0038237387778087, 0.0019603116889925, -0.0090297397438177 ] - [ -0.0072441998678579, -0.0067793746720837, 0.0012496588854712 ] - [ 0.0021242940634741, 0.0096029461269988, -0.0018085354333955 ] - [ -0.0010693587813779, 0.0025243369873710, 0.0096168703105990 ] - [ -0.0058269017235501, 0.0012943090125511, 0.0080232150964633 ] - [ -0.0083231819325973, -0.0026811989166728, -0.0048513724744775 ] - [ 0.0075765860627570, 0.0044889813095816, -0.0047375511011349 ] - [ -0.0086555310565406, 0.0027853512963677, -0.0041621629335099 ] - [ 0.0088268811493526, 0.0016960841444364, -0.0043828606811299 ] - [ 0.0085900950793485, -0.0040980680566826, -0.0030685672113464 ] - 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