# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/5a4d4e8f-4771-4afd-8f7f-5b907deea958/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: "2.24.2" 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: [ 0.387156520000002, 0.387156520000002, 0.387156520000002 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.612843479999998, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.612843479999998 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.612843479999998, 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: [ 0.627234869999997, 0.816149379999998, 0.627234869999997 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.188914510000001, 0.372765130000003, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.372765130000003, 0.188914510000001 ] mass: 118.710000 - symbol: Sn # 15 coordinates: [ 0.183850620000002, 0.811085489999999, 0.811085489999999 ] mass: 118.710000 - symbol: Sn # 16 coordinates: [ 0.811085489999999, 0.811085489999999, 0.183850620000002 ] mass: 118.710000 - symbol: Sn # 17 coordinates: [ 0.627234869999997, 0.627234869999997, 0.816149379999998 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.372765130000003, 0.188914510000001, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.000000000000000, 0.188914510000001, 0.372765130000003 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.816149379999998, 0.627234869999997, 0.627234869999997 ] mass: 118.710000 - symbol: Sn # 21 coordinates: [ 0.372765130000003, 0.000000000000000, 0.188914510000001 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.188914510000001, 0.000000000000000, 0.372765130000003 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.811085489999999, 0.183850620000002, 0.811085489999999 ] 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: [ 0.193578260000001, 0.193578260000001, 0.193578260000001 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.193578260000001, 0.806421739999999, 0.806421739999999 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.306421739999999, 0.306421739999999, 0.693578260000001 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.806421739999999, 0.193578260000001, 0.806421739999999 ] 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: [ 0.693578260000001, 0.693578260000001, 0.693578260000001 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 13 coordinates: [ 0.693578260000001, 0.306421739999999, 0.306421739999999 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 14 coordinates: [ 0.806421739999999, 0.806421739999999, 0.193578260000001 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 15 coordinates: [ 0.306421739999999, 0.693578260000001, 0.306421739999999 ] 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: [ 0.908074689999999, 0.719160179999998, 0.908074689999999 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.091925310000001, 0.908074689999999, 0.280839820000002 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 25 coordinates: [ 0.780839820000002, 0.408074689999999, 0.591925310000001 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.719160179999998, 0.091925310000001, 0.091925310000001 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.091925310000001, 0.091925310000001, 0.719160179999998 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 28 coordinates: [ 0.408074689999999, 0.408074689999999, 0.219160179999998 ] mass: 118.710000 reduced_to: 28 - symbol: Sn # 29 coordinates: [ 0.908074689999999, 0.091925310000001, 0.280839820000002 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.280839820000002, 0.091925310000001, 0.908074689999999 ] mass: 118.710000 reduced_to: 30 - symbol: Sn # 31 coordinates: [ 0.719160179999998, 0.908074689999999, 0.908074689999999 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 32 coordinates: [ 0.408074689999999, 0.780839820000002, 0.591925310000001 ] mass: 118.710000 reduced_to: 32 - symbol: Sn # 33 coordinates: [ 0.091925310000001, 0.280839820000002, 0.908074689999999 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.091925310000001, 0.719160179999998, 0.091925310000001 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 35 coordinates: [ 0.408074689999999, 0.219160179999998, 0.408074689999999 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 36 coordinates: [ 0.591925310000001, 0.408074689999999, 0.780839820000002 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 37 coordinates: [ 0.280839820000002, 0.908074689999999, 0.091925310000001 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 38 coordinates: [ 0.219160179999998, 0.591925310000001, 0.591925310000001 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 39 coordinates: [ 0.591925310000001, 0.591925310000001, 0.219160179999998 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 40 coordinates: [ 0.908074689999999, 0.908074689999999, 0.719160179999998 ] mass: 118.710000 reduced_to: 28 - symbol: Sn # 41 coordinates: [ 0.408074689999999, 0.591925310000001, 0.780839820000002 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 42 coordinates: [ 0.780839820000002, 0.591925310000001, 0.408074689999999 ] mass: 118.710000 reduced_to: 30 - symbol: Sn # 43 coordinates: [ 0.219160179999998, 0.408074689999999, 0.408074689999999 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 44 coordinates: [ 0.908074689999999, 0.280839820000002, 0.091925310000001 ] mass: 118.710000 reduced_to: 32 - symbol: Sn # 45 coordinates: [ 0.591925310000001, 0.780839820000002, 0.408074689999999 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 46 coordinates: [ 0.591925310000001, 0.219160179999998, 0.591925310000001 ] 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: [ 0.193578260000001, 0.193578260000001, 0.193578260000001 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.193578260000001, 0.806421739999999, 0.806421739999999 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.306421739999999, 0.306421739999999, 0.693578260000001 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.806421739999999, 0.193578260000001, 0.806421739999999 ] 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: [ 0.693578260000001, 0.693578260000001, 0.693578260000001 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 13 coordinates: [ 0.693578260000001, 0.306421739999999, 0.306421739999999 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 14 coordinates: [ 0.806421739999999, 0.806421739999999, 0.193578260000001 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 15 coordinates: [ 0.306421739999999, 0.693578260000001, 0.306421739999999 ] 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: [ 0.908074689999999, 0.719160179999998, 0.908074689999999 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 24 coordinates: [ 0.091925310000001, 0.908074689999999, 0.280839820000002 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 25 coordinates: [ 0.780839820000002, 0.408074689999999, 0.591925310000001 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.719160179999998, 0.091925310000001, 0.091925310000001 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.091925310000001, 0.091925310000001, 0.719160179999998 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 28 coordinates: [ 0.408074689999999, 0.408074689999999, 0.219160179999998 ] mass: 118.710000 reduced_to: 28 - symbol: Sn # 29 coordinates: [ 0.908074689999999, 0.091925310000001, 0.280839820000002 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.280839820000002, 0.091925310000001, 0.908074689999999 ] mass: 118.710000 reduced_to: 30 - symbol: Sn # 31 coordinates: [ 0.719160179999998, 0.908074689999999, 0.908074689999999 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 32 coordinates: [ 0.408074689999999, 0.780839820000002, 0.591925310000001 ] mass: 118.710000 reduced_to: 32 - symbol: Sn # 33 coordinates: [ 0.091925310000001, 0.280839820000002, 0.908074689999999 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.091925310000001, 0.719160179999998, 0.091925310000001 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 35 coordinates: [ 0.408074689999999, 0.219160179999998, 0.408074689999999 ] mass: 118.710000 reduced_to: 23 - symbol: Sn # 36 coordinates: [ 0.591925310000001, 0.408074689999999, 0.780839820000002 ] mass: 118.710000 reduced_to: 24 - symbol: Sn # 37 coordinates: [ 0.280839820000002, 0.908074689999999, 0.091925310000001 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 38 coordinates: [ 0.219160179999998, 0.591925310000001, 0.591925310000001 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 39 coordinates: [ 0.591925310000001, 0.591925310000001, 0.219160179999998 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 40 coordinates: [ 0.908074689999999, 0.908074689999999, 0.719160179999998 ] mass: 118.710000 reduced_to: 28 - symbol: Sn # 41 coordinates: [ 0.408074689999999, 0.591925310000001, 0.780839820000002 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 42 coordinates: [ 0.780839820000002, 0.591925310000001, 0.408074689999999 ] mass: 118.710000 reduced_to: 30 - symbol: Sn # 43 coordinates: [ 0.219160179999998, 0.408074689999999, 0.408074689999999 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 44 coordinates: [ 0.908074689999999, 0.280839820000002, 0.091925310000001 ] mass: 118.710000 reduced_to: 32 - symbol: Sn # 45 coordinates: [ 0.591925310000001, 0.780839820000002, 0.408074689999999 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 46 coordinates: [ 0.591925310000001, 0.219160179999998, 0.591925310000001 ] 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 - [ -0.0250709727840373, 0.0088691897772901, -0.0138846604696144 ] - [ -0.0022117115990555, -0.0085417272232931, 0.0286731098391063 ] - [ -0.0039720202566548, -0.0057543681776282, 0.0291737947815677 ] - [ 0.0272128796421386, 0.0026137445510010, -0.0123542511308695 ] - [ 0.0135879207688266, -0.0256029112526114, 0.0077368820962321 ] - [ 0.0159258883759796, 0.0150059630679660, 0.0205228446332052 ] - [ -0.0101231703333132, 0.0240637694021275, 0.0147802714644880 ] - [ 0.0101349839388068, 0.0241407954631024, 0.0146459583151387 ] - [ -0.0101872080673359, 0.0272725768480540, -0.0072406728872249 ] - [ -0.0192558723985861, 0.0094781067036498, 0.0209613184576638 ] - [ -0.0213182038542037, 0.0004847712341066, -0.0211021131946826 ] - [ -0.0230543682677847, 0.0113462590674971, 0.0154841373329806 ] - 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