# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/a61b88f3-f48f-4265-86eb-78c206e5f6ff/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 Cs2SnCl6 / Fm-3m (225) / materials id 608555](https://mdr.nims.go.jp/datasets/be0adc91-c4d2-41e9-a3cc-54a4993d3dad) ## 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, 5.170228370000000, 5.170228370000000 ] # a - [ 5.170228370000000, 0.000000000000000, 5.170228370000000 ] # b - [ 5.170228370000000, 5.170228370000000, 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: Sn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Cl # 4 coordinates: [ 0.263020025857044, 0.263020025857044, 0.736979974142956 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.736979974142956, 0.263020025857044, 0.263020025857044 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.736979974142956, 0.263020025857044, 0.736979974142956 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.736979974142956, 0.736979974142956, 0.263020025857044 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.263020025857044, 0.736979974142956, 0.736979974142956 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.263020025857044, 0.736979974142956, 0.263020025857044 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.096707527060357, 0.096707527060357, 0.096707527060357 ] # a* - [ 0.096707527060357, -0.096707527060357, 0.096707527060357 ] # b* - [ 0.096707527060357, 0.096707527060357, -0.096707527060357 ] # c*unit_cell: lattice: - [ 10.340456740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.340456740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.340456740000000 ] # 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: Sn # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.763020025857044 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.263020025857044, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.236979974142956, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.736979974142956 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.736979974142956, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.763020025857044, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.263020025857044 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 20 coordinates: [ 0.263020025857044, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.736979974142956, 0.500000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.236979974142956 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 23 coordinates: [ 0.736979974142956, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.263020025857044, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.263020025857044 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 26 coordinates: [ 0.763020025857044, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.236979974142956, 0.500000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.236979974142956 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 29 coordinates: [ 0.236979974142956, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.000000000000000, 0.763020025857044, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.763020025857044 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 32 coordinates: [ 0.763020025857044, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.736979974142956, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.736979974142956 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 35 coordinates: [ 0.236979974142956, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.263020025857044, 0.000000000000000 ] mass: 35.453000 reduced_to: 18supercell: lattice: - [ 10.340456740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.340456740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.340456740000000 ] # 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: Sn # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.763020025857044 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.263020025857044, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.236979974142956, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.736979974142956 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.736979974142956, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.763020025857044, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.263020025857044 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 20 coordinates: [ 0.263020025857044, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 21 coordinates: [ 0.500000000000000, 0.736979974142956, 0.500000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.236979974142956 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 23 coordinates: [ 0.736979974142956, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.500000000000000, 0.263020025857044, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.263020025857044 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 26 coordinates: [ 0.763020025857044, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 27 coordinates: [ 0.000000000000000, 0.236979974142956, 0.500000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.236979974142956 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 29 coordinates: [ 0.236979974142956, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.000000000000000, 0.763020025857044, 0.500000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.763020025857044 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 32 coordinates: [ 0.763020025857044, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.736979974142956, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.736979974142956 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 35 coordinates: [ 0.236979974142956, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 36 coordinates: [ 0.000000000000000, 0.263020025857044, 0.000000000000000 ] mass: 35.453000 reduced_to: 18nac: born_effective_charge: - # 1 (Cs) - [ 1.340868537777779, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.340868537777779, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.340868537777779 ] - # 2 (Cs) - [ 1.340868537777779, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.340868537777779, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.340868537777779 ] - # 3 (Sn) - [ 3.342605917777769, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.342605917777769, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.342605917777769 ] - # 4 (Cl) - [ -0.792677462222219, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.792677462222219, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.426816572222225 ] - # 5 (Cl) - [ -1.426816572222225, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.792677462222219, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.792677462222219 ] - # 6 (Cl) - [ -0.792677462222219, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.426816572222225, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.792677462222219 ] - # 7 (Cl) - [ -0.792677462222219, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.792677462222219, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.426816572222225 ] - # 8 (Cl) - [ -1.426816572222225, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.792677462222219, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.792677462222219 ] - # 9 (Cl) - [ -0.792677462222219, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.426816572222225, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.792677462222219 ] dielectric_constant: - [ 2.978553870000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.978553870000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.978553870000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0068692480662536, 0.0006072787444195, -0.0072418674063288 ] - [ 0.0066372978039597, 0.0071487400705074, 0.0022004075226815 ] - [ 0.0094745026153831, 0.0031914838642974, -0.0002196154252953 ] - [ 0.0039395095841694, -0.0002059658852431, -0.0091890065997557 ] - [ 0.0037277529555791, 0.0031640858048435, -0.0087230968653202 ] - [ -0.0066086533307872, 0.0039317626271067, 0.0063927258503366 ] - [ -0.0095014905625772, -0.0010115862320654, -0.0029492999820895 ] - [ 0.0024144850949549, 0.0093433321239274, 0.0026215275219283 ] - [ 0.0052997527965788, 0.0000321315439671, -0.0084800700385691 ] - [ -0.0003353588609450, 0.0021338688042598, -0.0097639202352637 ] - [ -0.0028922244899357, 0.0040245400168930, 0.0086855117956424 ] - [ -0.0037911127369955, -0.0022347873107137, 0.0089795985373102 ] - [ -0.0078809697599630, -0.0058614701119044, 0.0018797563059608 ] - [ -0.0081609036095850, 0.0041984147693400, 0.0039715193188062 ] - [ -0.0096453171137453, 0.0003864757709212, 0.0026112246655128 ] - [ -0.0076580872575337, 0.0062559214440533, 0.0014890085432373 ] - [ -0.0072380955330263, 0.0059723214888708, -0.0034556257158952 ] - [ -0.0011466709980345, -0.0099339439399336, -0.0000436282078747 ] - 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[ -0.0009373305347336, -0.0039866791685764, 0.0091229271988488 ] - [ -0.0078846514778835, -0.0053765882781233, -0.0029874018075674 ] - # 2 - [ -0.0003836650331312, -0.0059337014267766, -0.0080401485384427 ] - [ -0.0074959149761903, -0.0060374655991645, 0.0027129813505865 ] - [ 0.0010004685339578, 0.0092323407289443, -0.0037098446567528 ] - [ -0.0006794189759295, 0.0087131349363651, 0.0048600071435998 ] - [ 0.0027470740760952, 0.0046133137397606, 0.0084362859339274 ] - [ 0.0093726192727708, 0.0023845700591601, 0.0025431935830057 ] - [ 0.0043721722487148, -0.0044403435714813, -0.0078209627792730 ] - [ -0.0016833544902989, 0.0013536042600700, 0.0097639168967741 ] - [ 0.0021077897497106, 0.0036881711463494, -0.0090528788772551 ] - [ 0.0010078567838779, -0.0009476683597660, -0.0099038451817004 ] - [ 0.0099323272168226, 0.0003985838611920, -0.0010908744032022 ] - [ 0.0041132827487933, 0.0087030541313293, -0.0027088288642199 ] - [ -0.0044478801824531, -0.0046982227077134, 0.0076251600161090 ] - 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