# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/081da461-856e-4f17-9fc5-6da87aad28c8/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 CsLa(SO4)2 / P2_1/c (14) / materials id 560260](https://mdr.nims.go.jp/datasets/ea8ec023-5691-48ce-958a-a4f905666579) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, -0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 73 coordinates: [ 0.735178499999983, 0.495672060000001, 0.710565339999983 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.735178499999983, 0.995672060000001, 0.710565339999983 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.498897829999996, 0.142852145000000, 0.279994710000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.498897829999996, 0.642852145000000, 0.279994710000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.546464659999998, 0.407649885000001, 0.064785569999999 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.546464659999998, 0.907649885000001, 0.064785569999999 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.761864579999994, 0.219086494999999, 0.462306860000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.761864579999994, 0.719086494999999, 0.462306860000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.501102170000004, 0.357147855000000, 0.720005290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.501102170000004, 0.857147855000000, 0.720005290000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.735178499999983, 0.254327939999999, 0.210565339999983 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.735178499999983, 0.754327939999999, 0.210565339999983 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.686833339999996, 0.246725405000004, 0.948181520000001 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.686833339999996, 0.746725405000004, 0.948181520000001 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.761864579999994, 0.030913505000001, 0.962306860000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.761864579999994, 0.530913505000001, 0.962306860000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.313166660000004, 0.253274594999996, 0.051818479999999 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.313166660000004, 0.753274594999996, 0.051818479999999 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.264821500000017, 0.004327939999999, 0.289434660000017 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.264821500000017, 0.504327939999999, 0.289434660000017 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.788056490000002, 0.276815939999997, 0.723897360000003 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.788056490000002, 0.776815939999997, 0.723897360000003 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.302326279999999, 0.359480385000004, 0.936999579999999 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.302326279999999, 0.859480385000004, 0.936999579999999 ] mass: 15.999400 reduced_to: 95nac: born_effective_charge: - # 1 (Cs) - [ 1.661542109166667, 0.063408700000000, 0.130206911666667 ] - [ 0.077566870000000, 1.280778030000000, -0.041357720000000 ] - [ 0.138608950000000, -0.021862000000000, 1.336352729166667 ] - # 2 (Cs) - [ 1.661542109166667, -0.063408700000000, 0.130206911666667 ] - [ -0.077566870000000, 1.280778030000000, 0.041357720000000 ] - [ 0.138608950000000, 0.021862000000000, 1.336352729166667 ] - # 3 (Cs) - [ 1.661542109166667, 0.063408700000000, 0.130206911666667 ] - [ 0.077566870000000, 1.280778030000000, -0.041357720000000 ] - [ 0.138608950000000, -0.021862000000000, 1.336352729166667 ] - # 4 (Cs) - [ 1.661542109166667, -0.063408700000000, 0.130206911666667 ] - [ -0.077566870000000, 1.280778030000000, 0.041357720000000 ] - [ 0.138608950000000, 0.021862000000000, 1.336352729166667 ] - # 5 (La) - [ 3.199440849166667, -0.000014410000000, -0.609435118333333 ] - [ 0.144819620000000, 4.666009200000000, 0.035518350000000 ] - [ -0.683517300000000, 0.033115240000000, 4.299665739166667 ] - # 6 (La) - [ 3.199440849166667, 0.000014410000000, -0.609435118333333 ] - [ -0.144819620000000, 4.666009200000000, -0.035518350000000 ] - [ -0.683517300000000, -0.033115240000000, 4.299665739166667 ] - # 7 (La) - [ 3.199440849166667, 0.000014410000000, -0.609435118333333 ] - [ -0.144819620000000, 4.666009200000000, -0.035518350000000 ] - [ -0.683517300000000, -0.033115240000000, 4.299665739166667 ] - # 8 (La) - [ 3.199440849166667, -0.000014410000000, -0.609435118333333 ] - [ 0.144819620000000, 4.666009200000000, 0.035518350000000 ] - [ -0.683517300000000, 0.033115240000000, 4.299665739166667 ] - # 9 (S) - [ 2.723963769166667, 0.011209100000000, -0.399565068333333 ] - [ -0.267780770000000, 3.786564040000000, -0.073595390000000 ] - [ -0.523086750000000, -0.018684380000000, 3.477191789166667 ] - # 10 (S) - [ 2.607749539166667, 0.041348820000000, -0.595857078333333 ] - [ -0.406822560000000, 4.068000480000000, -0.029364900000000 ] - [ -0.302709110000000, -0.146164940000000, 3.822971669166666 ] - # 11 (S) - [ 2.607749539166667, -0.041348820000000, -0.595857078333333 ] - [ 0.406822560000000, 4.068000480000000, 0.029364900000000 ] - [ -0.302709110000000, 0.146164940000000, 3.822971669166666 ] - # 12 (S) - [ 2.723963769166667, -0.011209100000000, -0.399565068333333 ] - [ 0.267780770000000, 3.786564040000000, 0.073595390000000 ] - [ -0.523086750000000, 0.018684380000000, 3.477191789166667 ] - # 13 (S) - [ 2.723963769166667, 0.011209100000000, -0.399565068333333 ] - [ -0.267780770000000, 3.786564040000000, -0.073595390000000 ] - [ -0.523086750000000, -0.018684380000000, 3.477191789166667 ] - # 14 (S) - [ 2.607749539166667, -0.041348820000000, -0.595857078333333 ] - [ 0.406822560000000, 4.068000480000000, 0.029364900000000 ] - [ -0.302709110000000, 0.146164940000000, 3.822971669166666 ] - # 15 (S) - [ 2.723963769166667, -0.011209100000000, -0.399565068333333 ] - [ 0.267780770000000, 3.786564040000000, 0.073595390000000 ] - [ -0.523086750000000, 0.018684380000000, 3.477191789166667 ] - # 16 (S) - [ 2.607749539166667, 0.041348820000000, -0.595857078333333 ] - [ -0.406822560000000, 4.068000480000000, -0.029364900000000 ] - [ -0.302709110000000, -0.146164940000000, 3.822971669166666 ] - # 17 (O) - [ -1.359840700833333, -0.368936660000000, 0.118415761666667 ] - [ -0.303225930000000, -1.828873800000000, 0.371543450000000 ] - [ 0.065860350000000, 0.364541180000000, -1.305574230833333 ] - # 18 (O) - [ -1.308782420833333, -0.037705270000000, 0.306114671666667 ] - [ 0.006543830000000, -1.033537830000000, 0.173589830000000 ] - [ 0.414329070000000, 0.144833970000000, -2.093634600833334 ] - # 19 (O) - [ -1.289122930833333, 0.105573250000000, 0.733352561666667 ] - [ 0.177746070000000, -1.104198940000000, -0.000107200000000 ] - [ 0.752752480000000, 0.059655680000000, -2.561135600833333 ] - # 20 (O) - [ -1.021326090833333, 0.177040980000000, 0.154657891666667 ] - [ 0.102010330000000, -2.351365250000001, -0.742739840000000 ] - [ 0.102592750000000, -0.703290340000000, -1.348398830833333 ] - # 21 (O) - [ -1.308782420833333, 0.037705270000000, 0.306114671666667 ] - [ -0.006543830000000, -1.033537830000000, -0.173589830000000 ] - [ 0.414329070000000, -0.144833970000000, -2.093634600833334 ] - # 22 (O) - [ -1.270749990833334, -0.328288650000000, 0.088473991666667 ] - [ -0.211868090000000, -1.948669110000000, 0.460186110000000 ] - [ 0.100163460000000, 0.460224480000000, -1.298277600833333 ] - # 23 (O) - [ -1.308782420833333, -0.037705270000000, 0.306114671666667 ] - [ 0.006543830000000, -1.033537830000000, 0.173589830000000 ] - [ 0.414329070000000, 0.144833970000000, -2.093634600833334 ] - # 24 (O) - [ -1.350320650833333, 0.102034860000000, -0.171610338333333 ] - [ 0.247712520000000, -1.478412180000000, 0.474272880000000 ] - [ -0.250269530000000, 0.438397110000000, -1.441546650833333 ] - # 25 (O) - [ -0.952958100833334, 0.250613270000000, 0.170588971666667 ] - [ 0.198593870000000, -2.678195920000000, -0.861638140000000 ] - [ 0.061494530000000, -0.711781520000000, -1.452416480833333 ] - # 26 (O) - [ -1.289122930833333, 0.105573250000000, 0.733352561666667 ] - [ 0.177746070000000, -1.104198940000000, -0.000107200000000 ] - [ 0.752752480000000, 0.059655680000000, -2.561135600833333 ] - # 27 (O) - [ -1.308782420833333, 0.037705270000000, 0.306114671666667 ] - [ -0.006543830000000, -1.033537830000000, -0.173589830000000 ] - [ 0.414329070000000, -0.144833970000000, -2.093634600833334 ] - # 28 (O) - [ -1.350320650833333, -0.102034860000000, -0.171610338333333 ] - [ -0.247712520000000, -1.478412180000000, -0.474272880000000 ] - [ -0.250269530000000, -0.438397110000000, -1.441546650833333 ] - # 29 (O) - [ -1.639595380833334, 0.094451000000000, 0.074656841666667 ] - [ 0.212509590000000, -1.378098720000000, 0.418845660000000 ] - [ 0.123781100000000, 0.343090010000000, -1.435197930833333 ] - # 30 (O) - [ -1.289122930833333, -0.105573250000000, 0.733352561666667 ] - [ -0.177746070000000, -1.104198940000000, 0.000107200000000 ] - [ 0.752752480000000, -0.059655680000000, -2.561135600833333 ] - # 31 (O) - [ -1.270749990833334, 0.328288650000000, 0.088473991666667 ] - [ 0.211868090000000, -1.948669110000000, -0.460186110000000 ] - [ 0.100163460000000, -0.460224480000000, -1.298277600833333 ] - # 32 (O) - [ -1.639595380833334, 0.094451000000000, 0.074656841666667 ] - [ 0.212509590000000, -1.378098720000000, 0.418845660000000 ] - [ 0.123781100000000, 0.343090010000000, -1.435197930833333 ] - # 33 (O) - [ -0.952958100833334, 0.250613270000000, 0.170588971666667 ] - [ 0.198593870000000, -2.678195920000000, -0.861638140000000 ] - [ 0.061494530000000, -0.711781520000000, -1.452416480833333 ] - # 34 (O) - [ -1.359840700833333, 0.368936660000000, 0.118415761666667 ] - [ 0.303225930000000, -1.828873800000000, -0.371543450000000 ] - [ 0.065860350000000, -0.364541180000000, -1.305574230833333 ] - # 35 (O) - [ -1.270749990833334, -0.328288650000000, 0.088473991666667 ] - [ -0.211868090000000, -1.948669110000000, 0.460186110000000 ] - [ 0.100163460000000, 0.460224480000000, -1.298277600833333 ] - # 36 (O) - [ -1.350320650833333, 0.102034860000000, -0.171610338333333 ] - [ 0.247712520000000, -1.478412180000000, 0.474272880000000 ] - [ -0.250269530000000, 0.438397110000000, -1.441546650833333 ] - # 37 (O) - [ -1.021326090833333, -0.177040980000000, 0.154657891666667 ] - [ -0.102010330000000, -2.351365250000001, 0.742739840000000 ] - [ 0.102592750000000, 0.703290340000000, -1.348398830833333 ] - # 38 (O) - [ -1.639595380833334, -0.094451000000000, 0.074656841666667 ] - [ -0.212509590000000, -1.378098720000000, -0.418845660000000 ] - [ 0.123781100000000, -0.343090010000000, -1.435197930833333 ] - # 39 (O) - [ -1.350320650833333, -0.102034860000000, -0.171610338333333 ] - [ -0.247712520000000, -1.478412180000000, -0.474272880000000 ] - [ -0.250269530000000, -0.438397110000000, -1.441546650833333 ] - # 40 (O) - [ -1.359840700833333, -0.368936660000000, 0.118415761666667 ] - [ -0.303225930000000, -1.828873800000000, 0.371543450000000 ] - [ 0.065860350000000, 0.364541180000000, -1.305574230833333 ] - # 41 (O) - [ -1.639595380833334, -0.094451000000000, 0.074656841666667 ] - [ -0.212509590000000, -1.378098720000000, -0.418845660000000 ] - [ 0.123781100000000, -0.343090010000000, -1.435197930833333 ] - # 42 (O) - [ -1.021326090833333, 0.177040980000000, 0.154657891666667 ] - [ 0.102010330000000, -2.351365250000001, -0.742739840000000 ] - [ 0.102592750000000, -0.703290340000000, -1.348398830833333 ] - # 43 (O) - [ -0.952958100833334, -0.250613270000000, 0.170588971666667 ] - [ -0.198593870000000, -2.678195920000000, 0.861638140000000 ] - [ 0.061494530000000, 0.711781520000000, -1.452416480833333 ] - # 44 (O) - [ -1.359840700833333, 0.368936660000000, 0.118415761666667 ] - [ 0.303225930000000, -1.828873800000000, -0.371543450000000 ] - [ 0.065860350000000, -0.364541180000000, -1.305574230833333 ] - # 45 (O) - [ -0.952958100833334, -0.250613270000000, 0.170588971666667 ] - [ -0.198593870000000, -2.678195920000000, 0.861638140000000 ] - [ 0.061494530000000, 0.711781520000000, -1.452416480833333 ] - # 46 (O) - [ -1.021326090833333, -0.177040980000000, 0.154657891666667 ] - [ -0.102010330000000, -2.351365250000001, 0.742739840000000 ] - [ 0.102592750000000, 0.703290340000000, -1.348398830833333 ] - # 47 (O) - [ -1.270749990833334, 0.328288650000000, 0.088473991666667 ] - [ 0.211868090000000, -1.948669110000000, -0.460186110000000 ] - [ 0.100163460000000, -0.460224480000000, -1.298277600833333 ] - # 48 (O) - [ -1.289122930833333, -0.105573250000000, 0.733352561666667 ] - [ -0.177746070000000, -1.104198940000000, 0.000107200000000 ] - [ 0.752752480000000, -0.059655680000000, -2.561135600833333 ] dielectric_constant: - [ 2.630200220000000, 0.000000000000000, -0.132187660000000 ] - [ 0.000000000000000, 2.942193610000000, 0.000000000000000 ] - [ -0.132210820000000, 0.000000000000000, 2.870139090000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0095876794183230, -0.0177964914554778, 0.0221666708200977 ] - [ 0.0093987371937619, -0.0170211382382024, 0.0228461067194960 ] - [ -0.0233642445380444, 0.0105801699024318, -0.0155618791282461 ] - [ 0.0225217548917733, 0.0182498577121589, -0.0077274348965773 ] - [ -0.0080950502918348, -0.0112651689893231, -0.0266001151955148 ] - [ 0.0214915161511750, 0.0055555697511826, 0.0201804454426440 ] - [ 0.0260193280696468, -0.0066640135970926, 0.0133635882001001 ] - 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