# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/764d8e95-d3f5-4c86-87c9-e7b00a28153c/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 Na10SrSn12 / I-43m (217) / materials id 30253](https://mdr.nims.go.jp/datasets/0ef3d760-becc-4165-a8c9-ab167ab6d8e3) ## 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: - [ -5.573161180000000, 5.573161180000000, 5.573161180000000 ] # a - [ 5.573161180000000, -5.573161180000000, 5.573161180000000 ] # b - [ 5.573161180000000, 5.573161180000000, -5.573161180000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.387163997917606, 0.387163997917606, 0.387163997917606 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.612836002082394, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.612836002082394 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.612836002082394, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sn # 12 coordinates: [ 0.627237373520619, 0.816152177256378, 0.627237373520619 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.188914803735759, 0.372762626479381, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.372762626479381, 0.188914803735759 ] mass: 118.710000 - symbol: Sn # 15 coordinates: [ 0.183847822743622, 0.811085196264241, 0.811085196264241 ] mass: 118.710000 - symbol: Sn # 16 coordinates: [ 0.811085196264241, 0.811085196264241, 0.183847822743622 ] mass: 118.710000 - symbol: Sn # 17 coordinates: [ 0.627237373520619, 0.627237373520619, 0.816152177256378 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.372762626479381, 0.188914803735759, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.000000000000000, 0.188914803735759, 0.372762626479381 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.816152177256378, 0.627237373520619, 0.627237373520619 ] mass: 118.710000 - symbol: Sn # 21 coordinates: [ 0.372762626479381, 0.000000000000000, 0.188914803735759 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.188914803735759, 0.000000000000000, 0.372762626479381 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.811085196264241, 0.183847822743622, 0.811085196264241 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.089715689866339, 0.089715689866339 ] # a* - [ 0.089715689866339, 0.000000000000000, 0.089715689866339 ] # b* - [ 0.089715689866339, 0.089715689866339, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.146322359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.146322359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.146322359999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.193581998958803, 0.193581998958803, 0.193581998958803 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.193581998958803, 0.806418001041197, 0.806418001041197 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.306418001041197, 0.306418001041197, 0.693581998958803 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.806418001041197, 0.193581998958803, 0.806418001041197 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.693581998958803, 0.693581998958803, 0.693581998958803 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 13 coordinates: [ 0.693581998958803, 0.306418001041197, 0.306418001041197 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 14 coordinates: [ 0.806418001041197, 0.806418001041197, 0.193581998958803 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 15 coordinates: [ 0.306418001041197, 0.693581998958803, 0.306418001041197 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 18 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sn # 23 coordinates: [ 0.908076088628189, 0.719161284892430, 0.908076088628189 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.091923911371811, 0.908076088628189, 0.280838715107570 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 25 coordinates: [ 0.780838715107570, 0.408076088628189, 0.591923911371811 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.719161284892430, 0.091923911371811, 0.091923911371811 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.091923911371811, 0.091923911371811, 0.719161284892430 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 28 coordinates: [ 0.408076088628189, 0.408076088628189, 0.219161284892430 ] mass: 118.710000 reduced_to: 28 - symbol: Sn # 29 coordinates: [ 0.908076088628189, 0.091923911371811, 0.280838715107570 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.280838715107570, 0.091923911371811, 0.908076088628189 ] mass: 118.710000 reduced_to: 30 - symbol: Sn # 31 coordinates: [ 0.719161284892430, 0.908076088628189, 0.908076088628189 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 32 coordinates: [ 0.408076088628189, 0.780838715107570, 0.591923911371811 ] mass: 118.710000 reduced_to: 32 - symbol: Sn # 33 coordinates: [ 0.091923911371811, 0.280838715107570, 0.908076088628189 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.091923911371811, 0.719161284892430, 0.091923911371811 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 35 coordinates: [ 0.408076088628189, 0.219161284892430, 0.408076088628189 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 36 coordinates: [ 0.591923911371811, 0.408076088628189, 0.780838715107570 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 37 coordinates: [ 0.280838715107570, 0.908076088628189, 0.091923911371811 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 38 coordinates: [ 0.219161284892430, 0.591923911371811, 0.591923911371811 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 39 coordinates: [ 0.591923911371811, 0.591923911371811, 0.219161284892430 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 40 coordinates: [ 0.908076088628189, 0.908076088628189, 0.719161284892430 ] mass: 118.710000 reduced_to: 28 - symbol: Sn # 41 coordinates: [ 0.408076088628189, 0.591923911371811, 0.780838715107570 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 42 coordinates: [ 0.780838715107570, 0.591923911371811, 0.408076088628189 ] mass: 118.710000 reduced_to: 30 - symbol: Sn # 43 coordinates: [ 0.219161284892430, 0.408076088628189, 0.408076088628189 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 44 coordinates: [ 0.908076088628189, 0.280838715107570, 0.091923911371811 ] mass: 118.710000 reduced_to: 32 - symbol: Sn # 45 coordinates: [ 0.591923911371811, 0.780838715107570, 0.408076088628189 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 46 coordinates: [ 0.591923911371811, 0.219161284892430, 0.591923911371811 ] mass: 118.710000 reduced_to: 34supercell: lattice: - [ 11.146322359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.146322359999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.146322359999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.193581998958803, 0.193581998958803, 0.193581998958803 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.193581998958803, 0.806418001041197, 0.806418001041197 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.306418001041197, 0.306418001041197, 0.693581998958803 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.806418001041197, 0.193581998958803, 0.806418001041197 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.693581998958803, 0.693581998958803, 0.693581998958803 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 13 coordinates: [ 0.693581998958803, 0.306418001041197, 0.306418001041197 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 14 coordinates: [ 0.806418001041197, 0.806418001041197, 0.193581998958803 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 15 coordinates: [ 0.306418001041197, 0.693581998958803, 0.306418001041197 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 18 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sn # 23 coordinates: [ 0.908076088628189, 0.719161284892430, 0.908076088628189 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.091923911371811, 0.908076088628189, 0.280838715107570 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 25 coordinates: [ 0.780838715107570, 0.408076088628189, 0.591923911371811 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.719161284892430, 0.091923911371811, 0.091923911371811 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.091923911371811, 0.091923911371811, 0.719161284892430 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 28 coordinates: [ 0.408076088628189, 0.408076088628189, 0.219161284892430 ] mass: 118.710000 reduced_to: 28 - symbol: Sn # 29 coordinates: [ 0.908076088628189, 0.091923911371811, 0.280838715107570 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.280838715107570, 0.091923911371811, 0.908076088628189 ] mass: 118.710000 reduced_to: 30 - symbol: Sn # 31 coordinates: [ 0.719161284892430, 0.908076088628189, 0.908076088628189 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 32 coordinates: [ 0.408076088628189, 0.780838715107570, 0.591923911371811 ] mass: 118.710000 reduced_to: 32 - symbol: Sn # 33 coordinates: [ 0.091923911371811, 0.280838715107570, 0.908076088628189 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.091923911371811, 0.719161284892430, 0.091923911371811 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 35 coordinates: [ 0.408076088628189, 0.219161284892430, 0.408076088628189 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 36 coordinates: [ 0.591923911371811, 0.408076088628189, 0.780838715107570 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 37 coordinates: [ 0.280838715107570, 0.908076088628189, 0.091923911371811 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 38 coordinates: [ 0.219161284892430, 0.591923911371811, 0.591923911371811 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 39 coordinates: [ 0.591923911371811, 0.591923911371811, 0.219161284892430 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 40 coordinates: [ 0.908076088628189, 0.908076088628189, 0.719161284892430 ] mass: 118.710000 reduced_to: 28 - symbol: Sn # 41 coordinates: [ 0.408076088628189, 0.591923911371811, 0.780838715107570 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 42 coordinates: [ 0.780838715107570, 0.591923911371811, 0.408076088628189 ] mass: 118.710000 reduced_to: 30 - symbol: Sn # 43 coordinates: [ 0.219161284892430, 0.408076088628189, 0.408076088628189 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 44 coordinates: [ 0.908076088628189, 0.280838715107570, 0.091923911371811 ] mass: 118.710000 reduced_to: 32 - symbol: Sn # 45 coordinates: [ 0.591923911371811, 0.780838715107570, 0.408076088628189 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 46 coordinates: [ 0.591923911371811, 0.219161284892430, 0.591923911371811 ] mass: 118.710000 reduced_to: 34nac: born_effective_charge: - # 1 (Na) - [ 1.204164438695652, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.721319958695654, -0.347493130000000 ] - [ -0.000000000000000, 0.347493130000000, 1.721319958695654 ] - # 2 (Na) - [ 1.100619588695653, 0.668577110000000, 0.668577110000000 ] - [ 0.668577110000000, 1.100619588695653, 0.668577110000000 ] - [ 0.668577110000000, 0.668577110000000, 1.100619588695653 ] - # 3 (Na) - [ 1.100619588695653, -0.668577110000000, -0.668577110000000 ] - [ -0.668577110000000, 1.100619588695653, 0.668577110000000 ] - [ -0.668577110000000, 0.668577110000000, 1.100619588695653 ] - # 4 (Na) - [ 1.100619588695653, 0.668577110000000, -0.668577110000000 ] - [ 0.668577110000000, 1.100619588695653, -0.668577110000000 ] - [ -0.668577110000000, -0.668577110000000, 1.100619588695653 ] - # 5 (Na) - [ 1.100619588695653, -0.668577110000000, 0.668577110000000 ] - [ -0.668577110000000, 1.100619588695653, -0.668577110000000 ] - [ 0.668577110000000, -0.668577110000000, 1.100619588695653 ] - # 6 (Na) - [ 1.204164438695652, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.721319958695654, 0.347493130000000 ] - [ -0.000000000000000, -0.347493130000000, 1.721319958695654 ] - # 7 (Na) - [ 1.721319958695654, 0.000000000000000, -0.347493130000000 ] - [ 0.000000000000000, 1.204164438695652, 0.000000000000000 ] - [ 0.347493130000000, 0.000000000000000, 1.721319958695654 ] - # 8 (Na) - [ 1.721319958695654, 0.000000000000000, 0.347493130000000 ] - [ 0.000000000000000, 1.204164438695652, 0.000000000000000 ] - [ -0.347493130000000, 0.000000000000000, 1.721319958695654 ] - # 9 (Na) - [ 1.721319958695654, 0.347493130000000, 0.000000000000000 ] - [ -0.347493130000000, 1.721319958695654, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.204164438695652 ] - # 10 (Na) - [ 1.721319958695654, -0.347493130000000, 0.000000000000000 ] - [ 0.347493130000000, 1.721319958695654, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.204164438695652 ] - # 11 (Sr) - [ -1.065926251304347, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.065926251304347, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.065926251304347 ] - # 12 (Sn) - [ -0.680711711304348, -0.280874050000000, -0.040564000000000 ] - [ 0.165768510000000, -1.796116781304348, 0.165768510000000 ] - [ -0.040564000000000, -0.280874050000000, -0.680711711304348 ] - # 13 (Sn) - [ -0.680711711304348, 0.040564000000000, -0.280874050000000 ] - [ 0.040564000000000, -0.680711711304348, 0.280874050000000 ] - [ 0.165768510000000, -0.165768510000000, -1.796116781304348 ] - # 14 (Sn) - [ -1.796116781304348, -0.165768510000000, 0.165768510000000 ] - [ 0.280874050000000, -0.680711711304348, 0.040564000000000 ] - [ -0.280874050000000, 0.040564000000000, -0.680711711304348 ] - # 15 (Sn) - [ -1.796116781304348, -0.165768510000000, -0.165768510000000 ] - [ 0.280874050000000, -0.680711711304348, -0.040564000000000 ] - [ 0.280874050000000, -0.040564000000000, -0.680711711304348 ] - # 16 (Sn) - [ -0.680711711304348, -0.040564000000000, 0.280874050000000 ] - [ -0.040564000000000, -0.680711711304348, 0.280874050000000 ] - [ -0.165768510000000, -0.165768510000000, -1.796116781304348 ] - # 17 (Sn) - [ -0.680711711304348, -0.040564000000000, -0.280874050000000 ] - [ -0.040564000000000, -0.680711711304348, -0.280874050000000 ] - [ 0.165768510000000, 0.165768510000000, -1.796116781304348 ] - # 18 (Sn) - [ -0.680711711304348, 0.040564000000000, 0.280874050000000 ] - [ 0.040564000000000, -0.680711711304348, -0.280874050000000 ] - [ -0.165768510000000, 0.165768510000000, -1.796116781304348 ] - # 19 (Sn) - [ -1.796116781304348, 0.165768510000000, -0.165768510000000 ] - [ -0.280874050000000, -0.680711711304348, 0.040564000000000 ] - [ 0.280874050000000, 0.040564000000000, -0.680711711304348 ] - # 20 (Sn) - [ -1.796116781304348, 0.165768510000000, 0.165768510000000 ] - [ -0.280874050000000, -0.680711711304348, -0.040564000000000 ] - [ -0.280874050000000, -0.040564000000000, -0.680711711304348 ] - # 21 (Sn) - [ -0.680711711304348, 0.280874050000000, 0.040564000000000 ] - [ -0.165768510000000, -1.796116781304348, 0.165768510000000 ] - [ 0.040564000000000, -0.280874050000000, -0.680711711304348 ] - # 22 (Sn) - [ -0.680711711304348, -0.280874050000000, 0.040564000000000 ] - [ 0.165768510000000, -1.796116781304348, -0.165768510000000 ] - [ 0.040564000000000, 0.280874050000000, -0.680711711304348 ] - # 23 (Sn) - [ -0.680711711304348, 0.280874050000000, -0.040564000000000 ] - [ -0.165768510000000, -1.796116781304348, -0.165768510000000 ] - [ -0.040564000000000, 0.280874050000000, -0.680711711304348 ] dielectric_constant: - [ 14.922128610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 14.922128610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 14.922128610000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0043232655287084, 0.0020352875293381, 0.0087844737942123 ] - [ -0.0099369539579555, 0.0000652121985682, 0.0011192378686549 ] - [ 0.0096971242695785, -0.0023809656944959, 0.0005447781768621 ] - [ -0.0049136224421653, 0.0082863417692798, 0.0026819497718150 ] - [ 0.0006469833018374, -0.0098785805792661, -0.0014124653433237 ] - [ 0.0010239597442283, 0.0013610940626202, 0.0098538789009659 ] - [ -0.0055622552806879, 0.0061517158485208, -0.0055872809408082 ] - [ 0.0062837585392823, -0.0050882307658110, 0.0058842405027201 ] - [ -0.0094714924144807, 0.0030134361441709, -0.0011000154760000 ] - [ 0.0058496582797724, 0.0056173868143175, 0.0058503387413228 ] - [ 0.0029991430269988, -0.0094884651683166, -0.0009870004322428 ] - [ 0.0084302210325188, -0.0050989938530439, 0.0017122018074685 ] - 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