# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/5a532d56-2599-41fb-9be4-9d84ff5962dc/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 Ca5P3ClO12 / P6_3/m (176) / materials id 554236](https://mdr.nims.go.jp/datasets/2652c68f-2678-45e5-bc5f-321cf0e73878) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 84 coordinates: [ 0.646649102702970, 0.499468708523446, 0.875000000000000 ] mass: 15.999400 reduced_to: 83nac: born_effective_charge: - # 1 (Ca) - [ 2.439640472180033, -0.073515186101630, 0.000000000000000 ] - [ -0.096890584673059, 2.498883888296157, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.657933721428571 ] - # 2 (Ca) - [ 2.557860897488301, 0.028635990297619, 0.000000000000000 ] - [ 0.005260591726190, 2.380663462987890, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.657933721428571 ] - # 3 (Ca) - [ 2.465222680238095, -0.060933629047619, 0.000000000000000 ] - [ 0.060933629047619, 2.465222680238095, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.531502051428571 ] - # 4 (Ca) - [ 2.410285171045952, 0.079942293661154, 0.000000000000000 ] - [ 0.056566895089726, 2.528239189430238, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.657933721428571 ] - # 5 (Ca) - [ 2.410285171045952, 0.079942293661154, 0.000000000000000 ] - [ 0.056566895089726, 2.528239189430238, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.657933721428571 ] - # 6 (Ca) - [ 2.465222680238095, -0.060933629047619, 0.000000000000000 ] - [ 0.060933629047619, 2.465222680238095, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.531502051428571 ] - # 7 (Ca) - [ 2.439640472180033, -0.073515186101630, 0.000000000000000 ] - [ -0.096890584673059, 2.498883888296157, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.657933721428571 ] - # 8 (Ca) - [ 2.465222680238095, -0.060933629047619, 0.000000000000000 ] - [ 0.060933629047619, 2.465222680238095, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.531502051428571 ] - # 9 (Ca) - [ 2.465222680238095, -0.060933629047619, 0.000000000000000 ] - [ 0.060933629047619, 2.465222680238095, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.531502051428571 ] - # 10 (Ca) - [ 2.557860897488301, 0.028635990297619, 0.000000000000000 ] - [ 0.005260591726190, 2.380663462987890, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.657933721428571 ] - # 11 (P) - [ 3.372808049537467, -0.110440536517940, 0.000000000000000 ] - [ -0.240665268422703, 3.344138557605390, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.180592631428572 ] - # 12 (P) - [ 3.503339203835800, 0.165303071350927, 0.000000000000000 ] - [ 0.035078339446166, 3.213607403307058, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.180592631428572 ] - # 13 (P) - [ 3.199272657341019, 0.140474563024155, 0.000000000000000 ] - [ 0.010249831119394, 3.517673949801837, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.180592631428572 ] - # 14 (P) - [ 3.372808049537467, -0.110440536517940, 0.000000000000000 ] - [ -0.240665268422703, 3.344138557605390, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.180592631428572 ] - # 15 (P) - [ 3.199272657341019, 0.140474563024155, 0.000000000000000 ] - [ 0.010249831119394, 3.517673949801837, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.180592631428572 ] - # 16 (P) - [ 3.503339203835800, 0.165303071350927, 0.000000000000000 ] - [ 0.035078339446166, 3.213607403307058, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.180592631428572 ] - # 17 (Cl) - [ -1.127763289761905, 0.032211240952381, 0.000000000000000 ] - [ -0.032211240952381, -1.127763289761905, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.420824938571428 ] - # 18 (Cl) - [ -1.127763289761905, 0.032211240952381, 0.000000000000000 ] - [ -0.032211240952381, -1.127763289761905, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.420824938571428 ] - # 19 (O) - [ -1.278653515936111, -0.338495485397792, 0.000000000000000 ] - [ -0.356160717302556, -2.627071806921031, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.437508768571429 ] - # 20 (O) - [ -1.379625956613323, -0.076717696107656, 0.223545687498184 ] - 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