# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ec4f2f78-b1e9-4c6f-94c9-964482dd90f0/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 Cs2Sr2(CO3)3 / I2_13 (199) / materials id 866617](https://mdr.nims.go.jp/datasets/da12e03d-5590-4a9c-9a4f-0915ca9391f4) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I2_13" number: 199 Hall_symbol: "I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 10.004734899999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.004734899999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.004734899999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.444725380000003, 0.444725380000003, 0.444725380000003 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.055274619999997, 0.555274619999997, 0.944725380000003 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.944725380000003, 0.055274619999997, 0.555274619999997 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.055274619999997, 0.444725380000003, 0.555274619999997 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.944725380000003, 0.944725380000003, 0.944725380000003 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.555274619999997, 0.055274619999997, 0.444725380000003 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.444725380000003, 0.555274619999997, 0.055274619999997 ] mass: 132.905452 reduced_to: 3 - 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symbol: O # 53 coordinates: [ 0.112566659999998, 0.752272950000005, 0.531733109999997 ] mass: 15.999400 reduced_to: 35 - symbol: O # 54 coordinates: [ 0.968266890000003, 0.887433340000002, 0.252272950000005 ] mass: 15.999400 reduced_to: 36 - symbol: O # 55 coordinates: [ 0.887433340000002, 0.252272950000005, 0.968266890000003 ] mass: 15.999400 reduced_to: 37 - symbol: O # 56 coordinates: [ 0.468266890000003, 0.612566659999998, 0.747727049999995 ] mass: 15.999400 reduced_to: 38 - symbol: O # 57 coordinates: [ 0.612566659999998, 0.747727049999995, 0.468266890000003 ] mass: 15.999400 reduced_to: 39 - symbol: O # 58 coordinates: [ 0.031733109999997, 0.612566659999998, 0.252272950000005 ] mass: 15.999400 reduced_to: 40 - symbol: O # 59 coordinates: [ 0.750000000000000, 0.725498120000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 60 coordinates: [ 0.250000000000000, 0.774501880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.750000000000000, 0.725498120000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 62 coordinates: [ 0.225498120000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 63 coordinates: [ 0.774501880000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.274501880000000 ] mass: 15.999400 reduced_to: 46nac: born_effective_charge: - # 1 (Cs) - [ 1.403241960000001, 0.061443900000000, 0.094894920000000 ] - [ 0.094894920000000, 1.403241960000001, 0.061443900000000 ] - [ 0.061443900000000, 0.094894920000000, 1.403241960000001 ] - # 2 (Cs) - [ 1.403241960000001, 0.061443900000000, -0.094894920000000 ] - [ 0.094894920000000, 1.403241960000001, -0.061443900000000 ] - [ -0.061443900000000, -0.094894920000000, 1.403241960000001 ] - # 3 (Cs) - [ 1.403241960000001, -0.061443900000000, -0.094894920000000 ] - [ -0.094894920000000, 1.403241960000001, 0.061443900000000 ] - [ -0.061443900000000, 0.094894920000000, 1.403241960000001 ] - # 4 (Cs) - [ 1.403241960000001, -0.061443900000000, 0.094894920000000 ] - [ -0.094894920000000, 1.403241960000001, -0.061443900000000 ] - [ 0.061443900000000, -0.094894920000000, 1.403241960000001 ] - # 5 (Sr) - [ 2.564611920000000, -0.067058160000000, -0.027676720000000 ] - [ -0.027676720000000, 2.564611920000000, -0.067058160000000 ] - [ -0.067058160000000, -0.027676720000000, 2.564611920000000 ] - # 6 (Sr) - [ 2.564611920000000, -0.067058160000000, 0.027676720000000 ] - [ -0.027676720000000, 2.564611920000000, 0.067058160000000 ] - [ 0.067058160000000, 0.027676720000000, 2.564611920000000 ] - # 7 (Sr) - [ 2.564611920000000, 0.067058160000000, 0.027676720000000 ] - [ 0.027676720000000, 2.564611920000000, -0.067058160000000 ] - [ 0.067058160000000, -0.027676720000000, 2.564611920000000 ] - # 8 (Sr) - [ 2.564611920000000, 0.067058160000000, -0.027676720000000 ] - [ 0.027676720000000, 2.564611920000000, 0.067058160000000 ] - [ -0.067058160000000, 0.027676720000000, 2.564611920000000 ] - # 9 (C) - [ 0.222458780000001, 0.000000000000000, 0.089509190000000 ] - [ 0.000000000000000, 2.857453580000001, 0.000000000000000 ] - [ 0.043176340000000, 0.000000000000000, 3.005684650000002 ] - # 10 (C) - [ 0.222458780000001, 0.000000000000000, -0.089509190000000 ] - [ 0.000000000000000, 2.857453580000001, 0.000000000000000 ] - [ -0.043176340000000, 0.000000000000000, 3.005684650000002 ] - # 11 (C) - [ 3.005684650000001, 0.043176340000000, 0.000000000000000 ] - [ 0.089509190000000, 0.222458780000001, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.857453580000001 ] - # 12 (C) - [ 2.857453580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.005684650000002, 0.043176340000000 ] - [ -0.000000000000000, 0.089509190000000, 0.222458780000001 ] - # 13 (C) - [ 2.857453580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.005684650000002, -0.043176340000000 ] - [ -0.000000000000000, -0.089509190000000, 0.222458780000001 ] - # 14 (C) - [ 3.005684650000001, -0.043176340000000, 0.000000000000000 ] - [ -0.089509190000000, 0.222458780000001, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.857453580000001 ] - # 15 (O) - [ -0.898483129999999, -0.026854190000000, -0.124602840000000 ] - [ -0.042456970000000, -1.595226509999999, -0.607735050000000 ] - [ -0.066370400000000, -0.541063240000000, -2.197405999999999 ] - # 16 (O) - [ -0.898483129999999, -0.026854190000000, 0.124602840000000 ] - [ -0.042456970000000, -1.595226509999999, 0.607735050000000 ] - [ 0.066370400000000, 0.541063240000000, -2.197405999999999 ] - # 17 (O) - [ -0.898483129999999, 0.026854190000000, 0.124602840000000 ] - [ 0.042456970000000, -1.595226509999999, -0.607735050000000 ] - [ 0.066370400000000, -0.541063240000000, -2.197405999999999 ] - # 18 (O) - [ -0.898483129999999, 0.026854190000000, -0.124602840000000 ] - [ 0.042456970000000, -1.595226509999999, 0.607735050000000 ] - [ -0.066370400000000, 0.541063240000000, -2.197405999999999 ] - # 19 (O) - [ -2.197406000000000, -0.066370400000000, -0.541063240000000 ] - [ -0.124602840000000, -0.898483129999999, -0.026854190000000 ] - [ -0.607735050000000, -0.042456970000000, -1.595226509999999 ] - # 20 (O) - [ -1.595226509999999, -0.607735050000000, -0.042456970000000 ] - [ -0.541063240000000, -2.197405999999999, -0.066370400000000 ] - [ -0.026854190000000, -0.124602840000000, -0.898483129999999 ] - # 21 (O) - [ -2.197406000000000, -0.066370400000000, 0.541063240000000 ] - [ -0.124602840000000, -0.898483129999999, 0.026854190000000 ] - [ 0.607735050000000, 0.042456970000000, -1.595226509999999 ] - # 22 (O) - [ -1.595226509999999, 0.607735050000000, -0.042456970000000 ] - [ 0.541063240000000, -2.197405999999999, 0.066370400000000 ] - [ -0.026854190000000, 0.124602840000000, -0.898483129999999 ] - # 23 (O) - [ -2.197406000000000, 0.066370400000000, 0.541063240000000 ] - [ 0.124602840000000, -0.898483129999999, -0.026854190000000 ] - [ 0.607735050000000, -0.042456970000000, -1.595226509999999 ] - # 24 (O) - [ -1.595226509999999, -0.607735050000000, 0.042456970000000 ] - [ -0.541063240000000, -2.197405999999999, 0.066370400000000 ] - [ 0.026854190000000, 0.124602840000000, -0.898483129999999 ] - # 25 (O) - [ -2.197406000000000, 0.066370400000000, -0.541063240000000 ] - [ 0.124602840000000, -0.898483129999999, 0.026854190000000 ] - [ -0.607735050000000, 0.042456970000000, -1.595226509999999 ] - # 26 (O) - [ -1.595226509999999, 0.607735050000000, 0.042456970000000 ] - [ 0.541063240000000, -2.197405999999999, -0.066370400000000 ] - [ 0.026854190000000, -0.124602840000000, -0.898483129999999 ] - # 27 (O) - [ -0.908603039999999, 0.000000000000000, -0.020217520000000 ] - [ 0.000000000000000, -2.474199579999997, 0.000000000000000 ] - [ 0.030299180000000, 0.000000000000000, -1.256270870000000 ] - # 28 (O) - [ -0.908603039999999, 0.000000000000000, 0.020217520000000 ] - [ 0.000000000000000, -2.474199579999997, 0.000000000000000 ] - [ -0.030299180000000, 0.000000000000000, -1.256270870000000 ] - # 29 (O) - [ -1.256270870000000, 0.030299180000000, 0.000000000000000 ] - [ -0.020217520000000, -0.908603039999999, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.474199579999997 ] - # 30 (O) - [ -2.474199579999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.256270870000000, 0.030299180000000 ] - [ -0.000000000000000, -0.020217520000000, -0.908603039999999 ] - # 31 (O) - [ -2.474199579999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.256270870000000, -0.030299180000000 ] - [ -0.000000000000000, 0.020217520000000, -0.908603039999999 ] - # 32 (O) - [ -1.256270870000000, -0.030299180000000, 0.000000000000000 ] - [ 0.020217520000000, -0.908603039999999, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.474199579999997 ] dielectric_constant: - [ 2.815716700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.815716700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.815716700000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0210742706595614, -0.0023740492112408, 0.0212188361252486 ] - [ -0.0064894242577033, -0.0287391410045268, 0.0056523576607873 ] - [ 0.0263713565936118, -0.0120594109173326, 0.0076890935577275 ] - [ -0.0097119608347882, -0.0176548766806298, 0.0222257316220478 ] - [ 0.0009303463034846, -0.0153689970950824, -0.0257473956750375 ] - [ 0.0059529700364608, 0.0293785751424237, 0.0012089128777396 ] - [ -0.0017988335670737, -0.0291019620275614, 0.0070597453172436 ] - [ -0.0040910775529633, 0.0295758336695817, -0.0029211551148261 ] - [ 0.0075381189089060, -0.0184447259003140, 0.0224269670213669 ] - [ 0.0186954344599078, 0.0233490431048889, 0.0023028062101129 ] - [ -0.0081257014998721, -0.0169544907706829, -0.0233777290993331 ] - [ -0.0180363870301014, -0.0232955401886733, 0.0056574331828395 ] - [ 0.0048230197734424, 0.0266204106612492, -0.0129650382371759 ] - [ -0.0191083851718025, 0.0079669792451347, -0.0217116756109157 ] - [ 0.0242790253702536, 0.0031721180821331, 0.0173339722494178 ] - [ 0.0016861777440739, 0.0260251826902150, -0.0148272273387954 ] - [ 0.0225273389275576, -0.0189990547786645, -0.0056173764659539 ] - [ -0.0063352901101347, -0.0273009352466818, -0.0107015435277775 ] - [ 0.0039461591604979, -0.0170860979667231, 0.0243411808290304 ] - [ -0.0252034928553274, -0.0135363259211639, -0.0090306050986346 ] - [ -0.0097653656334508, 0.0040978757193136, 0.0280685776026160 ] - [ 0.0162265201319262, 0.0068850939622986, 0.0242754098943460 ] - [ 0.0177137000650515, 0.0171836150499656, 0.0170572038687468 ] - [ -0.0095037569849066, -0.0284359250344761, 0.0010376755781523 ] - [ -0.0042992119507884, -0.0280838963790101, -0.0096338746501718 ] - [ 0.0194268225987064, -0.0212061619084654, -0.0085379892732622 ] - [ 0.0242247966867681, -0.0102295662745726, -0.0144400553779713 ] - [ -0.0231055131467700, 0.0112071141372439, 0.0155092183858255 ] - [ -0.0215444990495045, 0.0110876234684371, 0.0176889560610021 ] - [ -0.0054849242875189, 0.0211247868240088, -0.0205829780935697 ] - [ -0.0136404096447463, -0.0183250988440761, 0.0194455644576946 ] - 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