# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9b3c8b33-9aeb-416d-a264-983303126503/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 KTlF4 / P3_1 (144) / materials id 27209](https://mdr.nims.go.jp/datasets/135ca9f3-3322-42c0-b781-09f92ff3ec1b) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P3_1" number: 144 Hall_symbol: "P 31"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, 1 ]primitive_cell: lattice: - [ 8.095745262323787, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Tl # 123 coordinates: [ 0.321709375013751, 0.818048313589181, 0.029986116792042 ] mass: 204.383300 reduced_to: 121 - symbol: Tl # 124 coordinates: [ 0.821709375013751, 0.818048313589181, 0.029986116792042 ] mass: 204.383300 reduced_to: 121 - symbol: Tl # 125 coordinates: [ 0.181951686410819, 0.003661061424570, 0.363319450125375 ] mass: 204.383300 reduced_to: 125 - symbol: Tl # 126 coordinates: [ 0.681951686410819, 0.003661061424570, 0.363319450125375 ] mass: 204.383300 reduced_to: 125 - symbol: Tl # 127 coordinates: [ 0.181951686410819, 0.503661061424570, 0.363319450125375 ] mass: 204.383300 reduced_to: 125 - symbol: Tl # 128 coordinates: [ 0.681951686410819, 0.503661061424570, 0.363319450125375 ] mass: 204.383300 reduced_to: 125 - symbol: Tl # 129 coordinates: [ 0.496338938575430, 0.178290624986249, 0.696652783458708 ] mass: 204.383300 reduced_to: 129 - symbol: Tl # 130 coordinates: [ 0.996338938575430, 0.178290624986249, 0.696652783458708 ] mass: 204.383300 reduced_to: 129 - symbol: Tl # 131 coordinates: [ 0.496338938575430, 0.678290624986249, 0.696652783458708 ] mass: 204.383300 reduced_to: 129 - symbol: Tl # 132 coordinates: [ 0.996338938575430, 0.678290624986249, 0.696652783458708 ] mass: 204.383300 reduced_to: 129 - symbol: Tl # 133 coordinates: [ 0.412980197024872, 0.002885109236458, 0.360275827369891 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 134 coordinates: [ 0.912980197024873, 0.002885109236458, 0.360275827369891 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 135 coordinates: [ 0.412980197024872, 0.502885109236458, 0.360275827369891 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 136 coordinates: [ 0.912980197024873, 0.502885109236458, 0.360275827369891 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 137 coordinates: [ 0.497114890763542, 0.410095087788415, 0.693609160703224 ] mass: 204.383300 reduced_to: 137 - symbol: Tl # 138 coordinates: [ 0.997114890763542, 0.410095087788415, 0.693609160703224 ] mass: 204.383300 reduced_to: 137 - symbol: Tl # 139 coordinates: [ 0.497114890763542, 0.910095087788415, 0.693609160703224 ] mass: 204.383300 reduced_to: 137 - symbol: Tl # 140 coordinates: [ 0.997114890763542, 0.910095087788415, 0.693609160703224 ] mass: 204.383300 reduced_to: 137 - symbol: Tl # 141 coordinates: [ 0.089904912211586, 0.087019802975127, 0.026942494036558 ] mass: 204.383300 reduced_to: 141 - symbol: Tl # 142 coordinates: [ 0.589904912211585, 0.087019802975127, 0.026942494036558 ] mass: 204.383300 reduced_to: 141 - symbol: Tl # 143 coordinates: [ 0.089904912211586, 0.587019802975127, 0.026942494036558 ] mass: 204.383300 reduced_to: 141 - symbol: Tl # 144 coordinates: [ 0.589904912211585, 0.587019802975127, 0.026942494036558 ] mass: 204.383300 reduced_to: 141nac: born_effective_charge: - # 1 (F) - [ -0.999522381808255, 0.573409199807231, -0.041232801576650 ] - [ 0.552995719807227, -1.631486681247301, 0.001742752440780 ] - [ -0.040674540042004, -0.024039313955167, -0.708335249166667 ] - # 2 (F) - [ -1.961243244054484, 0.002254078895910, 0.022125668674547 ] - [ -0.018159401104090, -0.669765819001072, 0.034837277414192 ] - [ -0.000481386553722, 0.047244841941207, -0.708335249166667 ] - # 3 (F) - [ -0.985747968720595, -0.545043058703141, 0.019107132902102 ] - [ -0.565456538703137, -1.645261094334961, -0.036580029854971 ] - [ 0.041155926595727, -0.023205527986040, -0.708335249166667 ] - # 4 (F) - [ -0.814011118414659, -0.073257330376966, 0.034802211173268 ] - [ -0.062231180376966, -1.214870664640896, -0.518315936405179 ] - [ 0.015514510122821, -0.611636050413604, -1.661408269166667 ] - # 5 (F) - [ -1.055987531967424, 0.201936327879196, -0.466275873699840 ] - [ 0.212962477879194, -0.972894251088132, 0.229018369218669 ] - [ -0.537449612589970, 0.292382065313168, -1.661408269166667 ] - # 6 (F) - [ -1.173324024201250, -0.145218222502229, 0.431473662526572 ] - [ -0.134192072502228, -0.855557758854305, 0.289297567186510 ] - [ 0.521935102467149, 0.319253985100436, -1.661408269166667 ] - # 7 (F) - [ -1.213548749385615, 0.155741491504722, -0.145313110136877 ] - [ 0.219120018171387, -1.058858130336607, 0.051486441672196 ] - [ -0.152934238875052, 0.060284190007755, -0.903702849166667 ] - # 8 (F) - [ -1.259850580239108, -0.192387643664153, 0.117245121507026 ] - [ -0.129009116997485, -1.012556299483115, 0.100101624045363 ] - [ 0.128674759430810, 0.102302840970356, -0.903702849166667 ] - # 9 (F) - [ -0.935210989958610, -0.058421637840570, 0.028067988629851 ] - [ 0.004956888826097, -1.337195889763612, -0.151588065717559 ] - [ 0.024259479444242, -0.162587030978111, -0.903702849166667 ] - # 10 (F) - [ -1.262987308694137, -0.157773158996090, 0.139216962245379 ] - [ -0.212206788996089, -0.989733174361419, 0.035888410137738 ] - [ 0.137989507689145, 0.063863058658579, -0.888741159166667 ] - # 11 (F) - [ -0.897840691018562, 0.001389290987415, -0.038528206241973 ] - [ -0.053044339012585, -1.354879792036994, -0.138509631011065 ] - [ -0.013687722682868, -0.151433948443797, -0.888741159166667 ] - # 12 (F) - [ -1.218252724870635, 0.238034313008675, -0.100688756003405 ] - [ 0.183600683008674, -1.034467758184921, 0.102621220873328 ] - [ -0.124301785006277, 0.087570889785219, -0.888741159166667 ] - # 13 (F) - [ -0.736314920167828, -0.058721910908904, 0.020544468309930 ] - [ -0.053352660908903, -1.297463956221061, -0.541914779326661 ] - [ -0.008782600166694, -0.622634771097266, -1.599860699166667 ] - # 14 (F) - [ -1.205706410363995, -0.217650642311174, 0.459039731428164 ] - [ -0.212281392311172, -0.828072466024894, 0.288749421126974 ] - [ 0.543608829133087, 0.303711430692994, -1.599860699166667 ] - # 15 (F) - [ -1.108646984051511, 0.268318678220077, -0.479584199738094 ] - [ 0.273687928220075, -0.925131892337378, 0.253165358199687 ] - [ -0.534826228966392, 0.318923340404272, -1.599860699166667 ] - # 16 (F) - [ -1.832552944022915, -0.005298063519612, 0.018848083922627 ] - [ 0.003010423147055, -0.800604199032641, 0.144738058929317 ] - [ 0.059318257073821, 0.132012586212941, -0.936907229166667 ] - # 17 (F) - [ -1.059581962618888, 0.443264581042331, -0.134770877888552 ] - [ 0.451573067708994, -1.573575180436668, -0.056046109975002 ] - [ -0.143985381816600, -0.014635175572325, -0.936907229166667 ] - # 18 (F) - [ -1.057600807941531, -0.450429247522719, 0.115922793965925 ] - [ -0.442120760856050, -1.575556335114025, -0.088691948954315 ] - [ 0.084667124742779, -0.117377410640616, -0.936907229166667 ] - # 19 (F) - [ -0.766530723643387, 0.090111109496797, 0.016922148968477 ] - [ 0.058978082830130, -1.286216882745502, -0.501770283265475 ] - [ 0.024756951373966, -0.548032300638311, -1.569333809166668 ] - # 20 (F) - [ -1.091737828977562, -0.246736492637195, 0.426084737687778 ] - [ -0.277869519303860, -0.961009777411327, 0.265540152526063 ] - [ 0.462231418760223, 0.295456299129266, -1.569333809166668 ] - # 21 (F) - [ -1.220852856962384, 0.203324923140399, -0.443006886656255 ] - [ 0.172191896473730, -0.831894749426505, 0.236230130739412 ] - [ -0.486988370134189, 0.252576001509045, -1.569333809166668 ] - # 22 (F) - [ -1.748825891055614, -0.011698899063670, 0.017182217682855 ] - [ 0.011536580936330, -0.807678628666608, 0.143157438459919 ] - [ 0.000935775878236, 0.141429575950861, -0.954451739166667 ] - # 23 (F) - [ -1.043035730074745, 0.395951558497366, -0.132569087288425 ] - [ 0.419187038497363, -1.513468789647478, -0.056698482223253 ] - [ -0.122949493559024, -0.069904382292629, -0.954451739166667 ] - # 24 (F) - [ -1.042895158452974, -0.419105879433696, 0.115386869605570 ] - [ -0.395870399433693, -1.513609361269248, -0.086458956236666 ] - [ 0.122013717680788, -0.071525193658232, -0.954451739166667 ] - # 25 (K) - [ 1.244402479859451, -0.152899059435940, -0.119294773769018 ] - [ -0.091006352769273, 1.204863433751660, -0.034615196857003 ] - [ -0.029274832037197, -0.037717792062379, 1.243853880833333 ] - # 26 (K) - [ 1.109134053733493, 0.012909090532594, 0.089625026719673 ] - [ 0.074801797199261, 1.340131859877618, -0.086004706194185 ] - [ 0.047301982119278, -0.006493852204546, 1.243853880833333 ] - # 27 (K) - [ 1.320362336823722, 0.047150908903346, 0.029669747049345 ] - [ 0.109043615570012, 1.128903576787388, 0.120619903051188 ] - [ -0.018027150082080, 0.044211644266925, 1.243853880833333 ] - # 28 (K) - [ 1.255690997164306, 0.166271128231510, 0.144797171376349 ] - [ 0.097389301564842, 1.209184123113471, -0.050795906330882 ] - [ 0.065211419228165, -0.042426571492197, 1.219581430833333 ] - # 29 (K) - [ 1.334979156714363, -0.051612261305068, -0.028408040397376 ] - [ -0.120494087971734, 1.129895963563415, 0.150795981973488 ] - [ 0.004136779093637, 0.077688031414527, 1.219581430833333 ] - # 30 (K) - [ 1.106642526537998, -0.011336126926442, -0.116389130978973 ] - [ -0.080217953593108, 1.358232593739780, -0.100000075642606 ] - [ -0.069348198321802, -0.035261459922330, 1.219581430833333 ] - # 31 (Tl) - [ 3.064786037804877, 0.511085932203896, -0.141787201656150 ] - [ 0.583412635537225, 3.609715409139567, 0.091571979448722 ] - [ -0.037448113127094, 0.063864519006669, 3.278154540833333 ] - # 32 (Tl) - [ 3.947414848340642, -0.073826654179885, -0.008410059649346 ] - 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