# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/61d88ef9-5af7-45a0-9bf6-6cfa9accdb68/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 Na3Rh(NO2)6 / R-3m (166) / materials id 14374](https://mdr.nims.go.jp/datasets/c7d88cb8-68f0-49f0-826b-f7da95b4ff48) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""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: - 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symbol: Na # 60 coordinates: [ 0.333333333333333, 0.666666666666667, 0.166666666666667 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.734406593333327 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.265593406666673 ] mass: 22.989769 reduced_to: 56 - symbol: Na # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 57 - symbol: Rh # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 102.905500 reduced_to: 64 - symbol: Rh # 65 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 102.905500 reduced_to: 64 - symbol: Rh # 66 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 102.905500 reduced_to: 64nac: born_effective_charge: - # 1 (N) - [ 1.606607786031760, -0.732948091099686, -0.192451310893972 ] - [ -0.732948091099691, 0.760272230634905, 0.111111816150532 ] - [ -0.103840276873020, 0.059952211805363, 2.349083059090907 ] - # 2 (N) - [ 0.337104452936478, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.029775563730190, -0.222223632301063 ] - [ 0.000000000000000, -0.119904423610726, 2.349083059090907 ] - # 3 (N) - [ 1.606607786031760, 0.732948091099686, 0.192451310893972 ] - [ 0.732948091099691, 0.760272230634905, 0.111111816150532 ] - [ 0.103840276873020, 0.059952211805363, 2.349083059090907 ] - # 4 (N) - [ 1.606607786031760, 0.732948091099686, 0.192451310893972 ] - [ 0.732948091099691, 0.760272230634905, 0.111111816150532 ] - [ 0.103840276873020, 0.059952211805363, 2.349083059090907 ] - # 5 (N) - [ 1.606607786031760, -0.732948091099686, -0.192451310893972 ] - [ -0.732948091099691, 0.760272230634905, 0.111111816150532 ] - [ -0.103840276873020, 0.059952211805363, 2.349083059090907 ] - # 6 (N) - [ 0.337104452936478, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.029775563730190, -0.222223632301063 ] - [ 0.000000000000000, -0.119904423610726, 2.349083059090907 ] - # 7 (O) - [ -0.813805277274824, -0.207658998946639, 0.153267870575081 ] - [ -0.207658998946641, -0.574021319391842, 0.088489246334644 ] - [ 0.331066669095686, 0.191141430522106, -2.001391070909090 ] - # 8 (O) - [ -0.813805277274824, -0.207658998946639, 0.153267870575081 ] - [ -0.207658998946641, -0.574021319391842, 0.088489246334644 ] - [ 0.331066669095686, 0.191141430522106, -2.001391070909090 ] - # 9 (O) - [ -0.454129340450351, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.933697256216315, -0.176978492669287 ] - [ 0.000000000000000, -0.382282861044212, -2.001391070909090 ] - # 10 (O) - [ -0.813805277274824, 0.207658998946639, -0.153267870575081 ] - [ 0.207658998946641, -0.574021319391842, 0.088489246334644 ] - [ -0.331066669095686, 0.191141430522106, -2.001391070909090 ] - # 11 (O) - [ -1.661347597343734, 0.719789261714033, 0.213964782889552 ] - [ 0.719789261714039, -0.830206549322932, -0.123532624998383 ] - [ 0.211610940139312, -0.122173633252901, -0.982912090909091 ] - # 12 (O) - [ -0.414636025312531, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.076918121354135, 0.247065249996766 ] - [ 0.000000000000000, 0.244347266505803, -0.982912090909091 ] - # 13 (O) - [ -1.661347597343734, -0.719789261714033, -0.213964782889552 ] - [ -0.719789261714039, -0.830206549322932, -0.123532624998383 ] - [ -0.211610940139312, -0.122173633252901, -0.982912090909091 ] - # 14 (O) - [ -1.661347597343734, -0.719789261714033, -0.213964782889552 ] - [ -0.719789261714039, -0.830206549322932, -0.123532624998383 ] - [ -0.211610940139312, -0.122173633252901, -0.982912090909091 ] - # 15 (O) - [ -1.661347597343734, 0.719789261714033, 0.213964782889552 ] - [ 0.719789261714039, -0.830206549322932, -0.123532624998383 ] - [ 0.211610940139312, -0.122173633252901, -0.982912090909091 ] - # 16 (O) - [ -0.414636025312531, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.076918121354135, 0.247065249996766 ] - [ 0.000000000000000, 0.244347266505803, -0.982912090909091 ] - # 17 (O) - [ -0.813805277274824, 0.207658998946639, -0.153267870575081 ] - [ 0.207658998946641, -0.574021319391842, 0.088489246334644 ] - [ -0.331066669095686, 0.191141430522106, -2.001391070909090 ] - # 18 (O) - [ -0.454129340450351, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.933697256216315, -0.176978492669287 ] - [ 0.000000000000000, -0.382282861044212, -2.001391070909090 ] - # 19 (Na) - [ 1.176999910000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.176999909999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.485307799090909 ] - # 20 (Na) - [ 1.176999910000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.176999909999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.485307799090909 ] - # 21 (Na) - [ 1.525037500000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.525037500000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.004766869090909 ] - # 22 (Rh) - [ 0.658464860000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.658464860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.164061850909092 ] dielectric_constant: - [ 2.918349570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.918349570000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.371301280000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0033211730229374, 0.0225256424255738, -0.0195336950694665 ] - [ -0.0058369436932414, -0.0222753398564883, -0.0192286068814117 ] - [ -0.0099224896980850, 0.0105840609089907, 0.0262587481206963 ] - [ 0.0295971467568519, 0.0016333990001276, -0.0046196224477494 ] - [ -0.0095878609600153, -0.0119990654325191, -0.0257700475544291 ] - [ 0.0017747838500318, 0.0197899810443329, -0.0224768056571794 ] - [ 0.0092728538345766, -0.0188832270534034, -0.0213877983395250 ] - [ -0.0138070398711922, 0.0208192195719483, 0.0166110128050733 ] - [ -0.0218243452872583, -0.0201406539817253, 0.0042487656996992 ] - [ 0.0121365747721450, 0.0108479460340992, -0.0251997146738094 ] - [ -0.0241390620296455, 0.0097229819850718, -0.0149254583060922 ] - [ -0.0017661979886838, -0.0086986075272710, -0.0286568451116181 ] - [ 0.0050064990688464, -0.0035605678646686, 0.0293642184223372 ] - [ 0.0188110052672279, -0.0144435758364014, 0.0183719677197203 ] - [ 0.0105509011393421, 0.0268977510057338, -0.0080739999988466 ] - [ 0.0070747522204471, 0.0281248621434114, 0.0076772397665686 ] - [ -0.0051688385708968, -0.0025255589070561, -0.0294432447266771 ] - [ 0.0095498461172912, 0.0141329008584786, -0.0246791724427800 ] - [ 0.0080914049203894, -0.0190169603340125, 0.0217459050413841 ] - [ -0.0239812418329739, -0.0117935073883055, 0.0136313324231495 ] - [ -0.0015258561749863, -0.0222441447230773, 0.0200716164887646 ] - [ -0.0052675510841431, -0.0248167289517828, 0.0160119602082220 ] - [ 0.0153412226654000, -0.0239484356744113, -0.0095456438169042 ] - [ -0.0110988886297961, -0.0012001000185821, 0.0278455459836718 ] - 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[ 0.0088519436601565, -0.0189446133089675, 0.0215115020398648 ] - [ 0.0025362616894095, -0.0011002165934760, 0.0298723433980375 ] - [ -0.0047186120902475, -0.0243578332126109, 0.0168650722242271 ] - [ -0.0254768140203980, 0.0090454966436271, -0.0130042661400088 ] - [ -0.0275204291033542, -0.0118880659429816, -0.0011401184598866 ] - [ 0.0136907262300934, 0.0035293089045858, -0.0264595539257305 ] - [ 0.0109087414834718, 0.0016788360198518, 0.0278958934050378 ] - [ 0.0121342341753105, -0.0233261708027304, 0.0144447262577237 ] - [ 0.0228691305731991, -0.0122124952293097, -0.0150949603212482 ] - [ 0.0054802825830206, 0.0271168912486101, 0.0116034784362834 ] - [ -0.0243541816561405, 0.0173612739319061, -0.0023366649997436 ] - # 2 - [ 0.0043550425573653, 0.0296589860169706, 0.0011739475152994 ] - [ -0.0286223466936115, 0.0086636574368069, -0.0023879509141451 ] - [ 0.0296104117752970, -0.0040244766569209, 0.0026508681851898 ] - [ 0.0062754718736084, 0.0287422705305968, -0.0058736987928846 ] - 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