# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/08d76137-b8db-4840-8540-989c12929af6/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 SnO2 / P4_2/mnm (136) / materials id 856](https://mdr.nims.go.jp/datasets/795400c5-9b7a-40c5-869a-e09339e84888) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.772604780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.772604780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.216359639999999 ] # c points: - symbol: O # 1 coordinates: [ 0.193730908079874, 0.806269091920126, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.806269091920126, 0.193730908079874, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.306269091920126, 0.306269091920126, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.693730908079874, 0.693730908079874, 0.000000000000000 ] mass: 15.999400 - symbol: Sn # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.209529187120330, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.209529187120330, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.310910505020515 ] # c*unit_cell: lattice: - [ 4.772604780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.772604780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.216359639999999 ] # c points: - symbol: O # 1 coordinates: [ 0.193730908079874, 0.806269091920126, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.806269091920126, 0.193730908079874, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.306269091920126, 0.306269091920126, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.693730908079874, 0.693730908079874, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 6supercell: lattice: - [ 9.545209560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.545209560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.649078919999997 ] # c points: - symbol: O # 1 coordinates: [ 0.096865454039937, 0.403134545960063, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.596865454039937, 0.403134545960063, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.096865454039937, 0.903134545960063, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.596865454039937, 0.903134545960063, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.096865454039937, 0.403134545960063, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.596865454039937, 0.403134545960063, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.096865454039937, 0.903134545960063, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.596865454039937, 0.903134545960063, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.096865454039937, 0.403134545960063, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.596865454039937, 0.403134545960063, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.096865454039937, 0.903134545960063, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.596865454039937, 0.903134545960063, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.403134545960063, 0.096865454039937, 0.166666666666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.903134545960063, 0.096865454039937, 0.166666666666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.403134545960063, 0.596865454039937, 0.166666666666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.903134545960063, 0.596865454039937, 0.166666666666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.403134545960063, 0.096865454039937, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 18 coordinates: [ 0.903134545960063, 0.096865454039937, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 19 coordinates: [ 0.403134545960063, 0.596865454039937, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.903134545960063, 0.596865454039937, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 21 coordinates: [ 0.403134545960063, 0.096865454039937, 0.833333333333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.903134545960063, 0.096865454039937, 0.833333333333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 23 coordinates: [ 0.403134545960063, 0.596865454039937, 0.833333333333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 24 coordinates: [ 0.903134545960063, 0.596865454039937, 0.833333333333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 25 coordinates: [ 0.153134545960063, 0.153134545960063, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.653134545960063, 0.153134545960063, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.153134545960063, 0.653134545960063, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.653134545960063, 0.653134545960063, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.153134545960063, 0.153134545960063, 0.333333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.653134545960063, 0.153134545960063, 0.333333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.153134545960063, 0.653134545960063, 0.333333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.653134545960063, 0.653134545960063, 0.333333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.153134545960063, 0.153134545960063, 0.666666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.653134545960063, 0.153134545960063, 0.666666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 35 coordinates: [ 0.153134545960063, 0.653134545960063, 0.666666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 36 coordinates: [ 0.653134545960063, 0.653134545960063, 0.666666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 37 coordinates: [ 0.346865454039937, 0.346865454039937, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.846865454039937, 0.346865454039937, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.346865454039937, 0.846865454039937, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.846865454039937, 0.846865454039937, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.346865454039937, 0.346865454039937, 0.333333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.846865454039937, 0.346865454039937, 0.333333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.346865454039937, 0.846865454039937, 0.333333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.846865454039937, 0.846865454039937, 0.333333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.346865454039937, 0.346865454039937, 0.666666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.846865454039937, 0.346865454039937, 0.666666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.346865454039937, 0.846865454039937, 0.666666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.846865454039937, 0.846865454039937, 0.666666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: Sn # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.166666666666667 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.833333333333333 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 118.710000 reduced_to: 61nac: born_effective_charge: - # 1 (O) - [ -2.045858913333333, 0.746859480000000, 0.000000000000000 ] - [ 0.746859480000000, -2.045858913333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.242283353333334 ] - # 2 (O) - [ -2.045858913333333, 0.746859480000000, 0.000000000000000 ] - [ 0.746859480000000, -2.045858913333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.242283353333334 ] - # 3 (O) - [ -2.045858913333333, -0.746859480000000, 0.000000000000000 ] - [ -0.746859480000000, -2.045858913333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.242283353333334 ] - # 4 (O) - [ -2.045858913333333, -0.746859480000000, 0.000000000000000 ] - [ -0.746859480000000, -2.045858913333333, 0.000000000000000 ] - 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atom: 30 pair_distance: 4.27179846 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1638, 1639, 1640, 1641, 1642, 1643 ] - atom: 32 pair_distance: 5.67454911 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1644, 1645, 1646, 1647 ] - atom: 33 pair_distance: 4.99859533 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 49 pair_distance: 0.00000000 displacements: - [ 0.0070326999522756, 0.0000000000000000, 0.0071092286066255 ] - [ -0.0070326999522756, 0.0000000000000000, -0.0071092286066255 ] displacement_ids: [ 1662, 1663 ] - atom: 50 pair_distance: 4.77260478 displacements: - [ 0.0070326999522756, 0.0000000000000000, 0.0071092286066255 ] - [ -0.0070326999522756, 0.0000000000000000, -0.0071092286066255 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 1664, 1665, 1666 ] - atom: 52 pair_distance: 6.74948241 displacements: - [ 0.0070326999522756, 0.0000000000000000, 0.0071092286066255 ] - [ -0.0070326999522756, 0.0000000000000000, -0.0071092286066255 ] displacement_ids: [ 1667, 1668 ] - atom: 53 pair_distance: 3.21635964 displacements: - [ 0.0070326999522756, 0.0000000000000000, 0.0071092286066255 ] - [ -0.0070326999522756, 0.0000000000000000, -0.0071092286066255 ] displacement_ids: [ 1669, 1670 ] - atom: 54 pair_distance: 5.75523464 displacements: - [ 0.0070326999522756, 0.0000000000000000, 0.0071092286066255 ] - 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[ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1703, 1704, 1705, 1706 ]displacement_pair_info: number_of_singles: 8 number_of_pairs: 1698 duplicated_supercell_ids: # 0 means perfect supercell - [ 1451, 647 ] - [ 1580, 648 ] - [ 1452, 887 ] - [ 1581, 888 ] - [ 732, 0 ] - [ 492, 0 ] - [ 731, 0 ] - [ 491, 0 ]