# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/6f8873c4-dcfd-48e7-9852-19ff9a974a9f/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 K2LiAlF6 / Fm-3m (225) / materials id 9839](https://mdr.nims.go.jp/datasets/7aaa2f44-60e7-4577-8960-181cab6a3975) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 3.930790125000000, 3.930790125000000 ] # a - [ 3.930790125000000, 0.000000000000000, 3.930790125000000 ] # b - [ 3.930790125000000, 3.930790125000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: F # 2 coordinates: [ 0.767289021550531, 0.232710978449469, 0.767289021550531 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.232710978449469, 0.767289021550531, 0.767289021550531 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.232710978449469, 0.767289021550531, 0.232710978449469 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.232710978449469, 0.232710978449469, 0.767289021550531 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.767289021550531, 0.767289021550531, 0.232710978449469 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.767289021550531, 0.232710978449469, 0.232710978449469 ] mass: 18.998403 - symbol: Al # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: K # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ -0.127200889414059, 0.127200889414059, 0.127200889414059 ] # a* - [ 0.127200889414059, -0.127200889414059, 0.127200889414059 ] # b* - [ 0.127200889414059, 0.127200889414059, -0.127200889414059 ] # c*unit_cell: lattice: - [ 7.861580250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.861580250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.861580250000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.267289021550531, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.767289021550531, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.732710978449469, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.732710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.767289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.232710978449469, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.767289021550531, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.767289021550531, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.232710978449469, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.232710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.267289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 16 coordinates: [ 0.232710978449469, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.267289021550531, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.267289021550531, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.732710978449469, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.267289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.732710978449469, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.767289021550531, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.267289021550531, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.232710978449469, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.732710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.767289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 28 coordinates: [ 0.732710978449469, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34supercell: lattice: - [ 7.861580250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.861580250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.861580250000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.267289021550531, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.767289021550531, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.500000000000000, 0.732710978449469, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.732710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.767289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.232710978449469, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.767289021550531, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.767289021550531, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.232710978449469, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.232710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.267289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 16 coordinates: [ 0.232710978449469, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.267289021550531, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.267289021550531, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.732710978449469, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.267289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.732710978449469, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.767289021550531, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 24 coordinates: [ 0.267289021550531, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.232710978449469, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.732710978449469 ] mass: 18.998403 reduced_to: 8 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.767289021550531 ] mass: 18.998403 reduced_to: 9 - symbol: F # 28 coordinates: [ 0.732710978449469, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 35 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 34 - symbol: K # 39 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 34nac: born_effective_charge: - # 1 (Li) - [ 1.152434949999993, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.152434949999993, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.152434949999993 ] - # 2 (F) - [ -0.919290819999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.286200310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.919290819999998 ] - # 3 (F) - [ -1.286200310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.919290819999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.919290819999998 ] - # 4 (F) - [ -0.919290819999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.286200310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.919290819999998 ] - # 5 (F) - [ -0.919290819999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.919290819999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.286200310000000 ] - # 6 (F) - [ -0.919290819999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.919290819999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.286200310000000 ] - # 7 (F) - [ -1.286200310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.919290819999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.919290819999998 ] - # 8 (Al) - [ 2.713604449999993, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.713604449999993, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.713604449999993 ] - # 9 (K) - [ 1.191762250000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.191762250000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.191762250000002 ] - # 10 (K) - [ 1.191762250000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.191762250000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.191762250000002 ] dielectric_constant: - [ 2.104940940000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.104940940000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.104940940000002 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0073455071901950, 0.0046187643515204, -0.0049709697226917 ] - [ -0.0030534874977475, 0.0091380144247823, -0.0026782282340327 ] - [ 0.0027838651463212, -0.0080687253159233, -0.0052101599421972 ] - [ -0.0042021738894310, -0.0089578918878587, -0.0014484155233978 ] - [ 0.0028811746250607, -0.0095692771284811, -0.0003574465249998 ] - [ -0.0053800146560752, 0.0066697925043183, 0.0051545426809520 ] - [ -0.0081518946935664, 0.0052282845053996, -0.0024923190075917 ] - [ -0.0006722645149064, 0.0099703972976307, 0.0003731462841793 ] - [ 0.0095801397677813, 0.0028428729841037, -0.0003728206351972 ] - [ 0.0011309897695460, -0.0068526991532224, -0.0071945379599115 ] - [ -0.0008322148902002, 0.0075972946999035, -0.0064489170888876 ] - [ 0.0078870912083293, 0.0061475483352889, 0.0000379702091271 ] - [ 0.0079065710583769, -0.0059452527338682, -0.0014629094398729 ] - [ 0.0046642757176829, 0.0075088340865504, -0.0046756756399576 ] - [ 0.0022710749342677, 0.0076587784795092, -0.0060154244110244 ] - [ 0.0046406672160093, 0.0084447926323140, -0.0026738895241710 ] - [ -0.0084816728679480, -0.0050261641524805, 0.0016729911157670 ] - [ 0.0077912755292613, -0.0039298275142381, 0.0048839002175998 ] - [ 0.0019616113112605, 0.0038901633470653, 0.0090010393953523 ] - [ 0.0086978227080889, 0.0030920424042181, -0.0038454068587303 ] - [ 0.0058864852371568, -0.0042169748891148, -0.0068968408954615 ] - [ -0.0076420190137872, 0.0062416501521160, 0.0016252226836668 ] - [ 0.0068910022636431, 0.0065095753404889, -0.0031842607759046 ] - [ 0.0085711831278130, 0.0019692555282416, -0.0047599214756111 ] - [ -0.0029366866611804, 0.0071687608187649, -0.0063233487787237 ] - [ 0.0008377520500448, -0.0058432444649508, 0.0080718440040345 ] - [ -0.0067985565706727, -0.0073071480145869, -0.0006206580767884 ] - [ -0.0031256674958464, 0.0067928651179949, -0.0066398182350225 ] - [ 0.0050725518395299, 0.0007558998172096, -0.0085847442187653 ] - [ 0.0037253631140473, -0.0056924171850846, -0.0073292602805092 ] - [ 0.0097030076407112, 0.0024187596113134, 0.0000352798381473 ] - [ -0.0044394999826478, -0.0089389392098158, 0.0006214545094275 ] - [ -0.0026828311246223, -0.0037141418630363, 0.0088886201053932 ] - [ -0.0076727152149049, -0.0062512127416382, 0.0014324037453689 ] - [ 0.0083404271887620, 0.0008089839089128, -0.0054573637723795 ] - [ -0.0083029182486411, 0.0026330966607361, -0.0049120617393924 ] - [ -0.0099480441834654, -0.0006031535665976, -0.0008201357807831 ] - [ 0.0017933575693224, -0.0096724426233865, -0.0017965862979131 ] - [ -0.0083595117319375, 0.0027582928579884, -0.0047445109456265 ] - [ -0.0028593390929153, -0.0008082371029001, -0.0095483471206917 ] - # 2 - [ 0.0075207786852698, 0.0046270933917234, 0.0046933884040702 ] - [ 0.0010081708376244, -0.0045117794318352, -0.0088672113948316 ] - [ 0.0050249475863729, 0.0061996454090685, -0.0060261346281029 ] - [ 0.0006228515308068, -0.0099426682394341, -0.0008691399490994 ] - [ 0.0060014243025704, -0.0060907224912946, -0.0051851717304787 ] - [ -0.0082776515014870, 0.0049141042164238, -0.0027077786781890 ] - [ 0.0077201678388080, -0.0010092820871487, -0.0062753771368098 ] - [ 0.0009607713670114, -0.0043964524018485, 0.0089301805501687 ] - [ -0.0085839662255061, 0.0033913704266313, 0.0038489128944082 ] - [ 0.0061871954284277, 0.0076713877656747, 0.0016936417800409 ] - [ 0.0003869224350080, -0.0029073644194614, -0.0095602051840814 ] - [ -0.0025570431067855, 0.0072651207041364, -0.0063780523441228 ] - [ -0.0031106880846438, -0.0064104522879945, 0.0070163894634920 ] - [ 0.0063916238940823, -0.0032425219531267, 0.0069737504529549 ] - [ -0.0043680360975376, -0.0082760467151342, 0.0035252392003274 ] - [ 0.0020674334255055, 0.0087656158704391, 0.0043462279557117 ] - [ 0.0088771033185936, 0.0041062243849732, -0.0020822963216762 ] - [ -0.0034660039118366, -0.0091080362957993, 0.0022428757695280 ] - [ 0.0055227088504837, -0.0072898381129482, -0.0040444959191222 ] - [ 0.0080224611608202, -0.0054860015380644, 0.0023545496485498 ] - [ 0.0028263620257093, 0.0093102842845827, -0.0023087408342820 ] - [ 0.0033953755118621, 0.0036359705393827, -0.0086747416889605 ] - 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