# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/650a6222-e99c-4887-ad48-343e15170d04/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 Cs2PdF6 / Fm-3m (225) / materials id 504729](https://mdr.nims.go.jp/datasets/cb878dda-25b4-4428-b67c-1768a26a42ae) ## 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, 4.470878954999999, 4.470878954999999 ] # a - [ 4.470878954999999, 0.000000000000000, 4.470878954999999 ] # b - [ 4.470878954999999, 4.470878954999999, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Pd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: F # 4 coordinates: [ 0.215030166821757, 0.784969833178243, 0.784969833178243 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.215030166821757, 0.215030166821757, 0.784969833178243 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.784969833178243, 0.784969833178243, 0.215030166821757 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.784969833178242, 0.215030166821758, 0.784969833178242 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.215030166821757, 0.784969833178243, 0.215030166821757 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.784969833178243, 0.215030166821757, 0.215030166821757 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.111834832710205, 0.111834832710205, 0.111834832710205 ] # a* - [ 0.111834832710205, -0.111834832710205, 0.111834832710205 ] # b* - [ 0.111834832710205, 0.111834832710205, -0.111834832710205 ] # c*unit_cell: lattice: - [ 8.941757909999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.941757909999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.941757909999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.784969833178243, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.715030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.784969833178243 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.284969833178242, 0.000000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.715030166821757, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.215030166821757, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.784969833178243, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.215030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.284969833178242 ] mass: 18.998403 reduced_to: 15 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.784969833178243, 0.500000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.215030166821757, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.215030166821757, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.284969833178242, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.215030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.284969833178242 ] mass: 18.998403 reduced_to: 15 - symbol: F # 28 coordinates: [ 0.000000000000000, 0.284969833178242, 0.500000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 29 coordinates: [ 0.000000000000000, 0.715030166821757, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.715030166821757, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.284969833178242, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.715030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.784969833178243 ] mass: 18.998403 reduced_to: 15 - symbol: F # 34 coordinates: [ 0.000000000000000, 0.784969833178243, 0.000000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 35 coordinates: [ 0.000000000000000, 0.215030166821757, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.715030166821757, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18supercell: lattice: - [ 8.941757909999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.941757909999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.941757909999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.784969833178243, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.715030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.784969833178243 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.284969833178242, 0.000000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.715030166821757, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.215030166821757, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.784969833178243, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.215030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.284969833178242 ] mass: 18.998403 reduced_to: 15 - symbol: F # 22 coordinates: [ 0.500000000000000, 0.784969833178243, 0.500000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.215030166821757, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.215030166821757, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.284969833178242, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.215030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.284969833178242 ] mass: 18.998403 reduced_to: 15 - symbol: F # 28 coordinates: [ 0.000000000000000, 0.284969833178242, 0.500000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 29 coordinates: [ 0.000000000000000, 0.715030166821757, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.715030166821757, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.284969833178242, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.715030166821757 ] mass: 18.998403 reduced_to: 14 - symbol: F # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.784969833178243 ] mass: 18.998403 reduced_to: 15 - symbol: F # 34 coordinates: [ 0.000000000000000, 0.784969833178243, 0.000000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 35 coordinates: [ 0.000000000000000, 0.215030166821757, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.715030166821757, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18nac: born_effective_charge: - # 1 (Cs) - [ 1.330498150000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.330498150000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.330498150000004 ] - # 2 (Cs) - [ 1.330498150000004, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.330498150000004, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.330498150000004 ] - # 3 (Pd) - [ 2.310597439999994, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.310597439999994, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.310597439999994 ] - # 4 (F) - [ -1.286430510000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.599683180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.599683180000000 ] - # 5 (F) - [ -0.599683180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.599683180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.286430510000002 ] - # 6 (F) - [ -0.599683180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.599683180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.286430510000002 ] - # 7 (F) - [ -0.599683180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.286430510000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.599683180000000 ] - # 8 (F) - [ -0.599683180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.286430510000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.599683180000000 ] - # 9 (F) - [ -1.286430510000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.599683180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.599683180000000 ] dielectric_constant: - [ 2.382573010000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.382573010000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.382573010000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0033708966264491, 0.0086365149872187, -0.0037480214526254 ] - [ -0.0057142992125186, -0.0058918810399993, -0.0057124882774765 ] - [ -0.0056021648744482, 0.0069462390665810, 0.0045128163655750 ] - [ -0.0084233710246863, 0.0053889255863491, -0.0000793826509257 ] - [ 0.0055487480411445, -0.0075563267339509, -0.0034804197255036 ] - [ -0.0056731679121562, 0.0030180532489874, 0.0076620180387909 ] - [ 0.0009945435750480, -0.0062790613182868, -0.0077190849223548 ] - [ 0.0009743576623677, 0.0043885625078806, 0.0089325890009678 ] - [ 0.0003281466923993, 0.0021814177341953, -0.0097536524654719 ] - [ 0.0006221542673700, 0.0086469447190526, -0.0049843024680733 ] - [ -0.0099485082430335, -0.0005353929697702, -0.0008605452377505 ] - [ -0.0044310979465180, -0.0017659926732876, 0.0087890068191041 ] - [ -0.0084597141294625, 0.0044496301100556, -0.0029383717823752 ] - [ 0.0026596557381312, 0.0052942118767321, 0.0080559016850316 ] - [ -0.0053145383094981, -0.0075559124100524, 0.0038293433129577 ] - [ 0.0072873258373852, 0.0009212353602890, 0.0067857355939302 ] - [ -0.0041501287298971, 0.0088869180108793, -0.0019491330876038 ] - [ 0.0089676845439471, 0.0042947393311689, 0.0010657616982998 ] - [ -0.0076657704666104, -0.0045000795502337, 0.0045809657491420 ] - [ 0.0091654940432643, -0.0014572065062347, -0.0037242808891214 ] - [ -0.0093050723309965, -0.0018434257705306, 0.0031650292800332 ] - [ 0.0042460815534703, 0.0077934012562019, -0.0046080026368384 ] - [ -0.0081094378290207, -0.0036699363989491, 0.0045572562935297 ] - [ 0.0065017989378527, -0.0012751514243890, -0.0074900333388187 ] - [ 0.0020003419001390, -0.0072737098433558, -0.0065644327551752 ] - [ 0.0059869712457057, 0.0075483858664747, 0.0026791875846791 ] - [ 0.0065889971829553, -0.0051975128568467, -0.0054379202114338 ] - [ -0.0087154703965860, 0.0040218990939016, -0.0028044435178314 ] - [ -0.0064523459042123, 0.0075562799317399, -0.0011268832794835 ] - [ 0.0020030111943985, 0.0012295101596006, 0.0097198894501199 ] - [ 0.0089102248225793, -0.0044276483010158, -0.0010019102422889 ] - [ 0.0030090407396941, 0.0088972578898945, -0.0034328524389450 ] - [ -0.0003461256197586, 0.0067315824724680, -0.0073868798874564 ] - [ -0.0053914836908406, 0.0001423954145585, -0.0084209041769464 ] - [ 0.0030001736933140, -0.0035793672974471, 0.0088423462700752 ] - [ -0.0031163992507120, 0.0044233832713512, -0.0084096216410069 ] - # 2 - [ -0.0051777916672493, 0.0006145860914572, -0.0085330391647262 ] - [ -0.0061642742624294, 0.0041845390313133, -0.0066701840988811 ] - [ 0.0095969062508488, 0.0028081689355366, 0.0001165231389315 ] - [ -0.0050264644064448, 0.0003291665527690, -0.0086386518017155 ] - [ 0.0070114717246266, 0.0063509391882601, -0.0032411164252127 ] - [ 0.0043254142495046, -0.0084613483871810, -0.0031139002939934 ] - [ 0.0007185968346572, 0.0099729110193277, 0.0001570490044284 ] - [ 0.0018415782094696, 0.0077230907924490, 0.0060796758392201 ] - [ 0.0085860347731849, -0.0027445485165934, -0.0043298337512802 ] - [ 0.0070407425959455, -0.0036251645233958, 0.0061062366377295 ] - [ 0.0045905696966859, -0.0086494948857433, -0.0020280305918230 ] - [ 0.0080784454341562, -0.0031730554892838, -0.0049669344901345 ] - [ 0.0042487073116143, -0.0029947454443764, -0.0085428324286282 ] - [ -0.0010738500518130, 0.0062054873866443, 0.0077678035737537 ] - [ -0.0001901538497997, 0.0042203336551649, 0.0090638085456661 ] - [ -0.0041722759538237, 0.0053577495415842, -0.0073407515429143 ] - [ 0.0007732331560886, -0.0057823151524401, 0.0081220035683436 ] - [ 0.0045309111608084, 0.0074647319304572, -0.0048732557145378 ] - [ 0.0010692740341883, -0.0011485058754032, 0.0098761119522804 ] - [ 0.0054869104418235, 0.0082760009901118, -0.0011839009312761 ] - [ -0.0072716317038223, -0.0066307465866229, -0.0017766744406208 ] - [ -0.0002036111802954, -0.0002299482646792, -0.0099952822012602 ] - [ -0.0026241794413157, 0.0057296785959784, 0.0077643071453004 ] - [ 0.0043933457067335, -0.0087826830495459, 0.0018875889256788 ] - [ 0.0059937042256313, -0.0073421926215270, 0.0031886858051622 ] - [ -0.0010056102501489, -0.0028414343117727, 0.0095349357143442 ] - [ 0.0025044991187873, 0.0083960561990639, 0.0048201373907965 ] - [ -0.0046218344695417, 0.0004689644038730, 0.0088554344062872 ] - [ 0.0070061493024460, -0.0068968833473127, 0.0018294458301343 ] - [ -0.0052487165931274, 0.0074480059240023, 0.0041204589405861 ] - [ -0.0010255937521506, 0.0003899641547532, 0.0099396219955065 ] - [ 0.0086965634290428, -0.0011386264030474, 0.0048034690005160 ] - [ -0.0050030866676952, 0.0070708034355672, 0.0049972855202700 ] - [ 0.0001629904992619, -0.0060633529504545, 0.0079504204351321 ] - [ -0.0044147924750692, -0.0058805776658496, 0.0067770505175912 ] - [ -0.0030416441265561, -0.0032248908186316, -0.0089637313779080 ] - # 3 - [ -0.0029185991734006, -0.0076614314349336, 0.0057257529839172 ] - [ -0.0061741943469714, 0.0012516814932454, 0.0077661198551975 ] - [ -0.0091700878218314, 0.0012664291365222, -0.0037822806059397 ] - [ -0.0066999388917697, -0.0047723416850776, -0.0056864376974888 ] - [ -0.0056972630301824, 0.0018974712399510, 0.0079962989475429 ] - [ 0.0020489205126978, -0.0097482036228865, 0.0008800288969050 ] - [ 0.0057160623036478, 0.0024813631487029, 0.0078210912707291 ] - [ 0.0072928939800873, -0.0068114723321883, -0.0006461749477029 ] - 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