# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/3608ca5d-c3b7-4823-9211-f20d42be5ee7/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 Cs2SnBr6 / Fm-3m (225) / materials id 641923](https://mdr.nims.go.jp/datasets/8b7e5919-453a-45fd-8ecd-34d2c00323cf) ## 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, 5.395646869999999, 5.395646869999999 ] # a - [ 5.395646869999999, 0.000000000000000, 5.395646869999999 ] # b - [ 5.395646869999999, 5.395646869999999, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Br # 4 coordinates: [ 0.243091277210102, 0.756908722789898, 0.243091277210102 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.756908722789898, 0.243091277210102, 0.756908722789898 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.243091277210102, 0.756908722789898, 0.756908722789898 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.243091277210102, 0.243091277210102, 0.756908722789898 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.756908722789898, 0.243091277210102, 0.243091277210102 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.756908722789898, 0.756908722789898, 0.243091277210102 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ -0.092667294959575, 0.092667294959575, 0.092667294959575 ] # a* - [ 0.092667294959575, -0.092667294959575, 0.092667294959575 ] # b* - [ 0.092667294959575, 0.092667294959575, -0.092667294959575 ] # c*unit_cell: lattice: - [ 10.791293739999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.791293739999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.791293739999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.743091277210102, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.256908722789898, 0.000000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.756908722789898, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.743091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.243091277210102, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756908722789898 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.500000000000000, 0.243091277210102, 0.500000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.756908722789898, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 21 coordinates: [ 0.756908722789898, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.243091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 23 coordinates: [ 0.243091277210102, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.256908722789898 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.743091277210102, 0.500000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 26 coordinates: [ 0.000000000000000, 0.256908722789898, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 27 coordinates: [ 0.256908722789898, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 29 coordinates: [ 0.743091277210102, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.256908722789898 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 31 coordinates: [ 0.000000000000000, 0.243091277210102, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 32 coordinates: [ 0.000000000000000, 0.756908722789898, 0.000000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 33 coordinates: [ 0.256908722789898, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.743091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 35 coordinates: [ 0.743091277210102, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.756908722789898 ] mass: 79.904000 reduced_to: 18supercell: lattice: - [ 10.791293739999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.791293739999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.791293739999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.743091277210102, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.256908722789898, 0.000000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.756908722789898, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.743091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.243091277210102, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756908722789898 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.500000000000000, 0.243091277210102, 0.500000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.756908722789898, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 21 coordinates: [ 0.756908722789898, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.243091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 23 coordinates: [ 0.243091277210102, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.256908722789898 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.743091277210102, 0.500000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 26 coordinates: [ 0.000000000000000, 0.256908722789898, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 27 coordinates: [ 0.256908722789898, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 29 coordinates: [ 0.743091277210102, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.256908722789898 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 31 coordinates: [ 0.000000000000000, 0.243091277210102, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 32 coordinates: [ 0.000000000000000, 0.756908722789898, 0.000000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 33 coordinates: [ 0.256908722789898, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.743091277210102 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 35 coordinates: [ 0.743091277210102, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.756908722789898 ] mass: 79.904000 reduced_to: 18nac: born_effective_charge: - # 1 (Cs) - [ 1.357144600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.357144600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.357144600000000 ] - # 2 (Cs) - [ 1.357144600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.357144600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.357144600000000 ] - # 3 (Sn) - [ 3.438812120000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.438812120000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.438812120000001 ] - # 4 (Br) - [ -0.742617829999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.591315000000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.742617829999999 ] - # 5 (Br) - [ -0.742617829999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.591315000000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.742617829999999 ] - # 6 (Br) - [ -1.591315000000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.742617829999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.742617829999999 ] - # 7 (Br) - [ -0.742617829999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.742617829999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.591315000000003 ] - # 8 (Br) - [ -1.591315000000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.742617829999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.742617829999999 ] - # 9 (Br) - [ -0.742617829999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.742617829999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.591315000000003 ] dielectric_constant: - [ 3.655571060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.655571060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.655571060000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0034654410473290, -0.0073426201121246, 0.0058375207268592 ] - [ 0.0094270509550788, 0.0001537538093066, -0.0033327271200133 ] - [ -0.0096731093638573, 0.0005226884567943, 0.0024814818177834 ] - [ -0.0000746583119217, -0.0077304252110883, 0.0063431027259718 ] - [ 0.0001663327722979, -0.0015994482155772, -0.0098698580949549 ] - [ -0.0062245239786282, 0.0065403380887847, -0.0042987531824791 ] - [ 0.0006546639731698, -0.0098271885007172, 0.0017314101921858 ] - [ -0.0006179819704257, 0.0059102277115716, -0.0080428419530412 ] - [ 0.0093722511394308, 0.0033913747749447, 0.0008120872584312 ] - [ 0.0052531083059446, -0.0029083717274950, 0.0079966384825578 ] - [ 0.0005857683449652, -0.0037677085719796, 0.0092445252751381 ] - [ 0.0056791348091157, 0.0040889708244195, -0.0071433707321500 ] - [ 0.0018778895516443, 0.0013961633162023, 0.0097223587069351 ] - [ 0.0009607010672619, 0.0077168601075427, -0.0062870600076648 ] - [ 0.0010916198660214, 0.0035746014978807, 0.0092752676618767 ] - [ 0.0079399497695531, -0.0004465665952417, -0.0060628191407124 ] - [ 0.0068068613533491, -0.0073130594750692, 0.0004310448124995 ] - [ -0.0021373875115216, 0.0043969329614219, 0.0087234485817452 ] - 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[ -0.0058299939972594, -0.0081200395096033, -0.0002759136720067 ] - [ -0.0073948710582401, -0.0030230697855682, -0.0060147261869172 ] - # 2 - [ 0.0063188873151681, 0.0077501935868538, -0.0000785013662103 ] - [ -0.0032475154267561, -0.0007807304449591, 0.0094257150140080 ] - [ -0.0077015189921433, 0.0055549151233948, 0.0031352070402981 ] - [ -0.0083061387065074, 0.0003705927846319, 0.0055561426166216 ] - [ -0.0030954867957887, 0.0091540474058113, 0.0025732037597628 ] - [ -0.0053552482646926, -0.0007906131697920, 0.0084081060197442 ] - [ -0.0025411094521789, 0.0049128254009748, -0.0083310809221604 ] - [ -0.0013753987280375, 0.0091971274516331, -0.0036771082357377 ] - [ 0.0032961812055846, -0.0072284780118969, -0.0060732441982415 ] - [ -0.0079509456050262, 0.0044096450115713, 0.0041638317518649 ] - [ 0.0071060249672548, 0.0064353745561699, 0.0028443564274809 ] - [ -0.0024337768534886, -0.0063963932338236, -0.0072912882144186 ] - [ -0.0048937016540818, -0.0087059402105990, 0.0005082215760003 ] - 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