# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/bddde0dc-2242-44ff-a4a8-f800e8eb55ef/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 Zn4B6SeO12 / I-43m (217) / materials id 14921](https://mdr.nims.go.jp/datasets/567d5544-ba6d-4158-a957-7aaa66251250) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 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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symbol: Zn # 38 coordinates: [ 0.676879528593772, 0.323120471406228, 0.676879528593772 ] mass: 65.380000 reduced_to: 38 - symbol: Zn # 39 coordinates: [ 0.176879528593772, 0.176879528593772, 0.823120471406228 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 40 coordinates: [ 0.323120471406228, 0.323120471406228, 0.323120471406228 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 41 coordinates: [ 0.823120471406228, 0.176879528593772, 0.176879528593772 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 42 coordinates: [ 0.176879528593772, 0.823120471406228, 0.176879528593772 ] mass: 65.380000 reduced_to: 38 - symbol: Zn # 43 coordinates: [ 0.676879528593772, 0.676879528593772, 0.323120471406228 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 44 coordinates: [ 0.823120471406228, 0.823120471406228, 0.823120471406228 ] mass: 65.380000 reduced_to: 40 - symbol: Se # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 45supercell: lattice: - [ 7.681975310000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.681975310000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.681975310000001 ] # c points: - symbol: B # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 9 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 11 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 6 - symbol: O # 13 coordinates: [ 0.572206080316811, 0.143724703395512, 0.143724703395512 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.927793919683189, 0.356275296604488, 0.643724703395512 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.427793919683189, 0.143724703395512, 0.856275296604488 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.356275296604488, 0.356275296604488, 0.072206080316811 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.143724703395512, 0.856275296604488, 0.427793919683189 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.143724703395512, 0.427793919683189, 0.856275296604488 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.856275296604488, 0.572206080316811, 0.856275296604488 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.143724703395512, 0.572206080316811, 0.143724703395512 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.143724703395512, 0.143724703395512, 0.572206080316811 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.856275296604488, 0.143724703395512, 0.427793919683189 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.356275296604488, 0.927793919683189, 0.643724703395512 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.572206080316811, 0.856275296604488, 0.856275296604488 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.072206080316811, 0.643724703395512, 0.643724703395512 ] mass: 15.999400 reduced_to: 13 - symbol: O # 26 coordinates: [ 0.427793919683189, 0.856275296604488, 0.143724703395512 ] mass: 15.999400 reduced_to: 14 - symbol: O # 27 coordinates: [ 0.927793919683189, 0.643724703395512, 0.356275296604488 ] mass: 15.999400 reduced_to: 15 - symbol: O # 28 coordinates: [ 0.856275296604488, 0.856275296604488, 0.572206080316811 ] mass: 15.999400 reduced_to: 16 - symbol: O # 29 coordinates: [ 0.643724703395512, 0.356275296604488, 0.927793919683189 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.643724703395512, 0.927793919683189, 0.356275296604488 ] mass: 15.999400 reduced_to: 18 - symbol: O # 31 coordinates: [ 0.356275296604488, 0.072206080316811, 0.356275296604488 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.643724703395512, 0.072206080316811, 0.643724703395512 ] mass: 15.999400 reduced_to: 20 - symbol: O # 33 coordinates: [ 0.643724703395512, 0.643724703395512, 0.072206080316811 ] mass: 15.999400 reduced_to: 21 - symbol: O # 34 coordinates: [ 0.356275296604488, 0.643724703395512, 0.927793919683189 ] mass: 15.999400 reduced_to: 22 - symbol: O # 35 coordinates: [ 0.856275296604488, 0.427793919683189, 0.143724703395512 ] mass: 15.999400 reduced_to: 23 - symbol: O # 36 coordinates: [ 0.072206080316811, 0.356275296604488, 0.356275296604488 ] mass: 15.999400 reduced_to: 24 - symbol: Zn # 37 coordinates: [ 0.323120471406228, 0.676879528593772, 0.676879528593772 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.676879528593772, 0.323120471406228, 0.676879528593772 ] mass: 65.380000 reduced_to: 38 - symbol: Zn # 39 coordinates: [ 0.176879528593772, 0.176879528593772, 0.823120471406228 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 40 coordinates: [ 0.323120471406228, 0.323120471406228, 0.323120471406228 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 41 coordinates: [ 0.823120471406228, 0.176879528593772, 0.176879528593772 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 42 coordinates: [ 0.176879528593772, 0.823120471406228, 0.176879528593772 ] mass: 65.380000 reduced_to: 38 - symbol: Zn # 43 coordinates: [ 0.676879528593772, 0.676879528593772, 0.323120471406228 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 44 coordinates: [ 0.823120471406228, 0.823120471406228, 0.823120471406228 ] mass: 65.380000 reduced_to: 40 - symbol: Se # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 45nac: born_effective_charge: - # 1 (B) - [ 2.561545560434781, -0.158089460000000, -0.000000000000000 ] - [ 0.158089460000000, 2.561545560434781, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.552314580434782 ] - # 2 (B) - [ 2.561545560434781, 0.000000000000000, 0.158089460000000 ] - [ -0.000000000000000, 2.552314580434782, 0.000000000000000 ] - [ -0.158089460000000, 0.000000000000000, 2.561545560434781 ] - # 3 (B) - [ 2.561545560434781, 0.000000000000000, -0.158089460000000 ] - [ -0.000000000000000, 2.552314580434782, 0.000000000000000 ] - [ 0.158089460000000, 0.000000000000000, 2.561545560434781 ] - # 4 (B) - [ 2.552314580434782, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.561545560434781, -0.158089460000000 ] - [ -0.000000000000000, 0.158089460000000, 2.561545560434781 ] - # 5 (B) - [ 2.552314580434782, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.561545560434781, 0.158089460000000 ] - [ -0.000000000000000, -0.158089460000000, 2.561545560434781 ] - # 6 (B) - [ 2.561545560434781, 0.158089460000000, -0.000000000000000 ] - [ -0.158089460000000, 2.561545560434781, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.552314580434782 ] - # 7 (O) - [ -1.883105189565218, -0.041823980000000, -0.041823980000000 ] - [ 0.028602860000000, -1.891500329565218, 0.695413910000000 ] - [ 0.028602860000000, 0.695413910000000, -1.891500329565218 ] - # 8 (O) - [ -1.883105189565218, -0.041823980000000, 0.041823980000000 ] - [ 0.028602860000000, -1.891500329565218, -0.695413910000000 ] - [ -0.028602860000000, -0.695413910000000, -1.891500329565218 ] - # 9 (O) - [ -1.883105189565218, 0.041823980000000, -0.041823980000000 ] - [ -0.028602860000000, -1.891500329565218, -0.695413910000000 ] - [ 0.028602860000000, -0.695413910000000, -1.891500329565218 ] - # 10 (O) - [ -1.891500329565218, 0.695413910000000, -0.028602860000000 ] - [ 0.695413910000000, -1.891500329565218, -0.028602860000000 ] - [ 0.041823980000000, 0.041823980000000, -1.883105189565217 ] - # 11 (O) - [ -1.891500329565218, -0.695413910000000, -0.028602860000000 ] - [ -0.695413910000000, -1.891500329565218, 0.028602860000000 ] - [ 0.041823980000000, -0.041823980000000, -1.883105189565217 ] - # 12 (O) - [ -1.891500329565218, -0.028602860000000, -0.695413910000000 ] - [ 0.041823980000000, -1.883105189565217, -0.041823980000000 ] - [ -0.695413910000000, 0.028602860000000, -1.891500329565218 ] - # 13 (O) - [ -1.891500329565218, -0.028602860000000, 0.695413910000000 ] - [ 0.041823980000000, -1.883105189565217, 0.041823980000000 ] - [ 0.695413910000000, -0.028602860000000, -1.891500329565218 ] - # 14 (O) - [ -1.891500329565218, 0.028602860000000, 0.695413910000000 ] - [ -0.041823980000000, -1.883105189565217, -0.041823980000000 ] - [ 0.695413910000000, 0.028602860000000, -1.891500329565218 ] - # 15 (O) - [ -1.891500329565218, 0.695413910000000, 0.028602860000000 ] - [ 0.695413910000000, -1.891500329565218, 0.028602860000000 ] - [ -0.041823980000000, -0.041823980000000, -1.883105189565217 ] - # 16 (O) - [ -1.891500329565218, -0.695413910000000, 0.028602860000000 ] - [ -0.695413910000000, -1.891500329565218, -0.028602860000000 ] - [ -0.041823980000000, 0.041823980000000, -1.883105189565217 ] - # 17 (O) - [ -1.891500329565218, 0.028602860000000, -0.695413910000000 ] - [ -0.041823980000000, -1.883105189565217, 0.041823980000000 ] - [ -0.695413910000000, -0.028602860000000, -1.891500329565218 ] - # 18 (O) - [ -1.883105189565218, 0.041823980000000, 0.041823980000000 ] - [ -0.028602860000000, -1.891500329565218, 0.695413910000000 ] - [ -0.028602860000000, 0.695413910000000, -1.891500329565218 ] - # 19 (Zn) - [ 2.074058250434784, -0.105597270000000, -0.105597270000000 ] - [ -0.105597270000000, 2.074058250434784, 0.105597270000000 ] - [ -0.105597270000000, 0.105597270000000, 2.074058250434784 ] - # 20 (Zn) - [ 2.074058250434784, -0.105597270000000, 0.105597270000000 ] - [ -0.105597270000000, 2.074058250434784, -0.105597270000000 ] - [ 0.105597270000000, -0.105597270000000, 2.074058250434784 ] - # 21 (Zn) - [ 2.074058250434784, 0.105597270000000, -0.105597270000000 ] - [ 0.105597270000000, 2.074058250434784, -0.105597270000000 ] - [ -0.105597270000000, -0.105597270000000, 2.074058250434784 ] - # 22 (Zn) - [ 2.074058250434784, 0.105597270000000, 0.105597270000000 ] - [ 0.105597270000000, 2.074058250434784, 0.105597270000000 ] - [ 0.105597270000000, 0.105597270000000, 2.074058250434784 ] - # 23 (Se) - [ -0.982621009565219, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.982621009565219, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.982621009565219 ] dielectric_constant: - [ 3.542145710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.542145710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.542145710000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0094177920678213, -0.0031071041634722, -0.0012849499152166 ] - [ 0.0080968526968573, -0.0058054326372776, 0.0008590275312386 ] - [ 0.0032489867192885, 0.0013057049060531, -0.0093669215858891 ] - [ 0.0033134648754284, -0.0030922895565639, -0.0089139607256072 ] - [ -0.0060777522789381, 0.0067330484299227, -0.0042103427504395 ] - [ 0.0059777852460812, -0.0060072054361282, -0.0053084429355400 ] - [ 0.0084971661128820, 0.0017466150159513, 0.0049746863254021 ] - [ 0.0045260215327878, -0.0085276585266841, -0.0026065627053674 ] - [ 0.0045036999285596, 0.0089264875627079, -0.0001857599157845 ] - [ -0.0007242934842542, 0.0095463203602792, 0.0028884540030242 ] - [ -0.0073027310258125, -0.0047410828193214, -0.0049185621135623 ] - [ 0.0063295751607541, -0.0071030901802189, -0.0030793811352351 ] - [ 0.0091360062365513, 0.0013899906764006, -0.0038211668329472 ] - 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